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Merge branch 'develop' of abinit-gitlab:trunk/abinit into optic-soc

This commit is contained in:
torrentm 2022-05-09 10:10:39 +02:00 committed by Marc Torrent
parent bbbb4f850f a1d7896fea
commit 370e8bb4f3
394 changed files with 73554 additions and 60705 deletions
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295
abimkdocs/variables.py
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@ -9,6 +9,8 @@ from collections import OrderedDict, defaultdict
from itertools import groupby
# Helper functions (coming from AbiPy)
class lazy_property(object):
"""
lazy_property descriptor
@ -91,6 +93,7 @@ def list_strings(arg):
else:
return arg
def splitall(path):
"""Return list with all components of a path."""
allparts = []
@ -99,7 +102,7 @@ def splitall(path):
if parts[0] == path: # sentinel for absolute paths
allparts.insert(0, parts[0])
break
elif parts[1] == path: # sentinel for relative paths
elif parts[1] == path: # sentinel for relative paths
allparts.insert(0, parts[1])
break
else:
@ -211,8 +214,9 @@ ABI_TOPICS = [
"Hybrids",
"k-points",
"LatticeModel",
"LatticeWannier",
"LDAminushalf",
"longwave" ,
"longwave",
"LOTF",
"MagField",
"MagMom",
@ -283,6 +287,7 @@ class Variable(object):
It is constructed from the variables_CODENAME.py modules but client code usually
interact with variables via the :class:`VarDatabase` dictionary.
"""
def __init__(self,
abivarname=None,
varset=None,
@ -299,7 +304,7 @@ class Variable(object):
added_in_version=None,
alternative_name=None,
text=None,
):
):
"""
Args:
abivarname (str): Name of the variable (including @code if not abinit e.g asr@anaddb).
@ -343,7 +348,8 @@ class Variable(object):
if getattr(self, a) is None:
errors.append("attribute %s is mandatory" % a)
if errors:
raise ValueError("Errors in %s:\n%s" % (self.abivarname, "\n".join(errors)))
raise ValueError("Errors in %s:\n%s" %
(self.abivarname, "\n".join(errors)))
@lazy_property
def name(self):
@ -366,8 +372,8 @@ class Variable(object):
The absolute URL associated to this variable on the Abinit website.
"""
# This is gonna be the official API on the server
#docs.abinit.org/vardocs/CODENAME/VARNAME?version=8.6.2
#return "https://docs.abinit.org/vardocs/%s/%s" % (self.executable, self.name)
# docs.abinit.org/vardocs/CODENAME/VARNAME?version=8.6.2
# return "https://docs.abinit.org/vardocs/%s/%s" % (self.executable, self.name)
# For the time being, we have to use:
# variables/eph/#asr
@ -384,7 +390,8 @@ class Variable(object):
od = OrderedDict()
for tok in self.topics:
topic, relevance = [s.strip() for s in tok.split("_")]
if topic not in od: od[topic] = []
if topic not in od:
od[topic] = []
od[topic].append(relevance)
return od
@ -414,7 +421,8 @@ class Variable(object):
return hash(self.abivarname)
def __eq__(self, other):
if other is None: return False
if other is None:
return False
return self.abivarname == other.abivarname
def __ne__(self, other):
@ -428,12 +436,13 @@ class Variable(object):
"abivarname", "commentdefault", "commentdims", "varset",
"requires", "excludes",
"added_in_version", "alternative_name",
]
]
def astr(obj):
return str(obj).replace("[[", "").replace("]]", "")
d = {k: astr(getattr(self, k)) for k in attrs if getattr(self, k) is not None}
d = {k: astr(getattr(self, k))
for k in attrs if getattr(self, k) is not None}
return json.dumps(d, indent=4, sort_keys=True)
def _repr_html_(self):
@ -444,7 +453,9 @@ class Variable(object):
markdown = None
if markdown is None:
html = "<h2>Default value:</h2>" + my_unicode(self.defaultval) + "<br/><h2>Description</h2>" + self.text
html = "<h2>Default value:</h2>" + \
my_unicode(self.defaultval) + \
"<br/><h2>Description</h2>" + self.text
return html.replace("[[", "<b>").replace("]]", "</b>")
else:
md = self.text.replace("[[", "<b>").replace("]]", "</b>")
@ -472,13 +483,16 @@ class Variable(object):
Args: dimname: String of :class:`Variable` object.
"""
if not self.isarray: return False
if isinstance(dimname, Variable): dimname = dimname.name
if not self.isarray:
return False
if isinstance(dimname, Variable):
dimname = dimname.name
# This test is not very robust and can fail.
# Assume no space between `[` and name (there should be a test for this...)
key = "[[%s]]" % dimname
for d in self.dimensions:
if key in str(d): return True
if key in str(d):
return True
return False
def html_link(self, label=None):
@ -492,7 +506,7 @@ class Variable(object):
i.e. the variables that are connected to this variable
(either because they are present in dimensions on in requires).
"""
#if hasattr(self, ...
# if hasattr(self, ...
import re
parent_names = []
WIKILINK_RE = r'\[\[([\w0-9_ -]+)\]\]'
@ -508,7 +522,8 @@ class Variable(object):
parent_names.append(m.group(1))
if self.requires is not None:
parent_names.extend([m.group(1) for m in re.finditer(WIKILINK_RE, self.requires) if m])
parent_names.extend(
[m.group(1) for m in re.finditer(WIKILINK_RE, self.requires) if m])
# Convert to set and remove possibile self-reference.
parent_names = set(parent_names)
@ -546,14 +561,16 @@ class Variable(object):
"""
Return markdown string. Can use Abinit markdown extensions.
"""
lines = []; app = lines.append
lines = []
app = lines.append
app("## **%s** \n\n" % self.name)
app("*Mnemonics:* %s " % str(self.mnemonics))
if self.characteristics:
app("*Characteristics:* %s " % ", ".join(self.characteristics))
if self.topic2relevances:
app("*Mentioned in topic(s):* %s " % ", ".join("[[topic:%s]]" % k for k in self.topic2relevances))
app("*Mentioned in topic(s):* %s " %
", ".join("[[topic:%s]]" % k for k in self.topic2relevances))
app("*Variable type:* %s " % str(self.vartype))
if self.dimensions:
app("*Dimensions:* %s " % self.format_dimensions(self.dimensions))
@ -565,7 +582,8 @@ class Variable(object):
if self.requires:
app("*Only relevant if:* %s " % str(self.requires))
if self.excludes:
app("*The use of this variable forbids the use of:* %s " % self.excludes)
app("*The use of this variable forbids the use of:* %s " %
self.excludes)
app("*Added in version:* %s " % self.added_in_version)
# Add links to tests.
@ -582,7 +600,8 @@ class Variable(object):
frequency = "Moderately used"
info = "%s, [%d/%d] in all %s tests, [%d/%d] in %s tutorials" % (
frequency, len(self.tests), tests_info["num_all_tests"], self.executable,
frequency, len(
self.tests), tests_info["num_all_tests"], self.executable,
tests_info["num_tests_in_tutorial"], tests_info["num_all_tutorial_tests"], self.executable)
# Use https://facelessuser.github.io/pymdown-extensions/extensions/details/
@ -592,23 +611,30 @@ class Variable(object):
tlist = sorted(self.tests, key=lambda t: t.suite_name)
d = {}
for suite_name, tests_in_suite in groupby(tlist, key=lambda t: t.suite_name):
ipaths = [os.path.join(*splitall(t.inp_fname)[-4:]) for t in tests_in_suite]
ipaths = [os.path.join(*splitall(t.inp_fname)[-4:])
for t in tests_in_suite]
count += len(ipaths)
d[suite_name] = ipaths
for suite_name, ipaths in d.items():
if count > max_ntests: ipaths = ipaths[:min(3, len(ipaths))]
s = "- " + suite_name + ": " + ", ".join("[[%s|%s]]" % (p, os.path.basename(p)) for p in ipaths)
if count > max_ntests: s += " ..."
if count > max_ntests:
ipaths = ipaths[:min(3, len(ipaths))]
s = "- " + suite_name + ": " + \
", ".join("[[%s|%s]]" % (p, os.path.basename(p))
for p in ipaths)
if count > max_ntests:
s += " ..."
app(" " + s)
app("\n\n")
# Add text with description.
app(2 * "\n")
# Replace all occurrences of [[name]] with **name** to reduce number of html links in docs
new_text = self.text.replace("[[%s]]" % self.name, " **%s** " % self.name)
new_text = self.text.replace(
"[[%s]]" % self.name, " **%s** " % self.name)
app(new_text)
if with_hr: app("* * *" + 2*"\n")
if with_hr:
app("* * *" + 2*"\n")
return "\n".join(lines)
@ -636,30 +662,35 @@ class Variable(object):
for topic, relevances in self.topic2relevances.items():
if topic not in ABI_TOPICS:
eapp("%s delivers topic `%s` that does not belong to the allowed list" % (sname, topic))
eapp("%s delivers topic `%s` that does not belong to the allowed list" % (
sname, topic))
for relevance in relevances:
if relevance not in ABI_RELEVANCES:
eapp("%s delivers relevance `%s` that does not belong to the allowed list" % (sname, relevance))
eapp("%s delivers relevance `%s` that does not belong to the allowed list" % (
sname, relevance))
# Compare the characteristics of this variable with the refs to detect possible typos.
# Compare the characteristics of this variable with the refs to detect possible typos.
if self.characteristics is not None:
if not isinstance(self.characteristics, list):
eapp("The field characteristics of %s is not a list" % svar)
else:
for cat in self.characteristics:
if cat.replace("[[", "").replace("]]", "") not in ABI_CHARACTERISTICS:
eapp("The characteristics %s of %s is not valid" % (cat, svar))
eapp("The characteristics %s of %s is not valid" %
(cat, svar))
if self.dimensions is None:
eapp("%s does not have a dimension. If it is a *scalar*, it must be declared so." % svar)
eapp(
"%s does not have a dimension. If it is a *scalar*, it must be declared so." % svar)
else:
if self.dimensions != "scalar":
if not isinstance(self.dimensions, (list, ValueWithConditions)):
eapp('The dimensions field of %s is not a list neither a valuewithconditions' % svar)
eapp(
'The dimensions field of %s is not a list neither a valuewithconditions' % svar)
if self.varset is None:
eapp('`%s` does not have a varset' % svar)
#else:
# else:
# if not isinstance(self.varset, str) or self.varset not in ref_varset:
# print('The field varset of %s should be one of the valid varsets' % str(self))
@ -674,6 +705,7 @@ class ValueWithUnit(object):
"""
This type allows to specify values with units:
"""
def __init__(self, value=None, units=None):
self.value = value
self.units = units
@ -728,6 +760,7 @@ class ValueWithConditions(dict):
Means that the variable is set to 6 if paral_kgb == 1 else 2
"""
def __repr__(self):
s = ''
for key in self:
@ -746,6 +779,7 @@ class MultipleValue(object):
This is the equivalent to the X * Y syntax in the Abinit parser.
If X is null, it means that you want to do *Y (all Y)
"""
def __init__(self, number=None, value=None):
self.number = number
self.value = value
@ -765,15 +799,18 @@ def my_unicode(s):
# Public API #
##############
_VARS = None
def get_codevars():
"""
Return the database of variables indexed by code name and cache it.
Main entry point for client code.
"""
global _VARS
if _VARS is None: _VARS = VarDatabase.from_pyfiles()
if _VARS is None:
_VARS = VarDatabase.from_pyfiles()
return _VARS
@ -824,8 +861,9 @@ class VarDatabase(OrderedDict):
code_urls[codename] = d = {}
for vname, var in var.items():
# This is the internal convention used to build the mkdocs site.
d[vname] = "/variables/%s/%s#%s" % (codename, var.varset, var.name)
# TODO: version and change mkdocs.yml
d[vname] = "/variables/%s/%s#%s" % (
codename, var.varset, var.name)
# TODO: version and change mkdocs.yml
return version, code_urls
def update_json_endpoints(self, json_path, indent=4):
@ -848,6 +886,7 @@ class VarDatabase(OrderedDict):
"""
dirpath = os.path.abspath(dirpath)
from pprint import pformat
def nones2arg(obj, must_be_string=False):
if obj is None:
if must_be_string:
@ -855,9 +894,12 @@ class VarDatabase(OrderedDict):
return None
elif isinstance(obj, str):
s = str(obj).rstrip()
if "\n" in s: return '"""%s"""' % s
if "'" in s: return '"%s"' % s
if '"' in s: return "'%s'" % s
if "\n" in s:
return '"""%s"""' % s
if "'" in s:
return '"%s"' % s
if '"' in s:
return "'%s'" % s
return '"%s"' % s
else:
raise TypeError("%s: %s" % (type(obj), str(obj)))
@ -868,25 +910,32 @@ class VarDatabase(OrderedDict):
obj = [s.strip() for s in obj.split(",")]
else:
obj = [obj]
if isinstance(obj, (list, tuple)): return pformat(obj)
if isinstance(obj, (list, tuple)):
return pformat(obj)
raise TypeError("%s: %s" % (type(obj), str(obj)))
def dimensions2arg(obj):
if isinstance(obj, str) and obj == "scalar": return '"scalar"'
if isinstance(obj, str) and obj == "scalar":
return '"scalar"'
if isinstance(obj, (ValueWithUnit, MultipleValue, Range, ValueWithConditions)):
return "%s(%s)" % (obj.__class__.__name__, pformat(obj.__dict__))
if isinstance(obj, (list, tuple)): return pformat(obj)
if isinstance(obj, (list, tuple)):
return pformat(obj)
raise TypeError("%s, %s" % (type(obj), str(obj)))
def defaultval2arg(obj):
if obj is None: return obj
if obj is None:
return obj
if isinstance(obj, (ValueWithUnit, MultipleValue, Range, ValueWithConditions)):
return "%s(%s)" % (obj.__class__.__name__, pformat(obj.__dict__))
if isinstance(obj, (list, tuple)): return pformat(obj)
if isinstance(obj, str): return '"%s"' % str(obj)
if isinstance(obj, (int, float)): return obj
if isinstance(obj, (list, tuple)):
return pformat(obj)
if isinstance(obj, str):
return '"%s"' % str(obj)
if isinstance(obj, (int, float)):
return obj
raise TypeError("%s, %s" % (type(obj), str(obj)))
@ -900,7 +949,7 @@ from abimkdocs.variables import ValueWithUnit, MultipleValue, Range
ValueWithConditions = dict
Variable=dict\nvariables = ["""
]
]
for name in sorted(varsd.keys()):
var = varsd[name]
text = '"""\n' + var.text.rstrip() + '\n"""'
@ -923,24 +972,25 @@ Variable(
text={text},
),
""".format(vartype='"%s"' % var.vartype,
characteristics=None if var.characteristics is None else pformat(var.characteristics),
mnemonics=nones2arg(var.mnemonics, must_be_string=True),
requires=nones2arg(var.requires),
excludes=nones2arg(var.excludes),
dimensions=dimensions2arg(var.dimensions),
varset='"%s"' % var.varset,
abivarname='"%s"' % var.abivarname,
commentdefault=nones2arg(var.commentdefault),
topics=topics2arg(var.topics),
commentdims=nones2arg(var.commentdims),
defaultval=defaultval2arg(var.defaultval),
added_in_version=var.added_in_version,
alternative_name=var.alternative_name,
text=text,
)
characteristics=None if var.characteristics is None else pformat(
var.characteristics),
mnemonics=nones2arg(var.mnemonics, must_be_string=True),
requires=nones2arg(var.requires),
excludes=nones2arg(var.excludes),
dimensions=dimensions2arg(var.dimensions),
varset='"%s"' % var.varset,
abivarname='"%s"' % var.abivarname,
commentdefault=nones2arg(var.commentdefault),
topics=topics2arg(var.topics),
commentdims=nones2arg(var.commentdims),
defaultval=defaultval2arg(var.defaultval),
added_in_version=var.added_in_version,
alternative_name=var.alternative_name,
text=text,
)
lines.append(s)
#print(s)
# print(s)
lines.append("]")
# Write file
@ -955,7 +1005,7 @@ class InputVariables(OrderedDict):
.. attributes:
executable: Name of executable e.g. anaddb
executable: Name of executable e.g. anaddb
"""
@classmethod
def from_pyfile(cls, filepath):
@ -990,7 +1040,8 @@ class InputVariables(OrderedDict):
allchars = []
for var in self.values():
if var.characteristics is not None:
allchars.extend([c.replace("[", "").replace("]", "") for c in var.characteristics])
allchars.extend([c.replace("[", "").replace("]", "")
for c in var.characteristics])
return set(allchars)
def get_all_vnames(self, with_internal=False):
@ -999,7 +1050,8 @@ class InputVariables(OrderedDict):
"""
doc_vnames = []
for name, var in self.items():
if not with_internal and var.is_internal: continue
if not with_internal and var.is_internal:
continue
doc_vnames.append(name)
if var.alternative_name is not None:
doc_vnames.append(var.alternative_name)
@ -1018,7 +1070,7 @@ class InputVariables(OrderedDict):
Group a list of variable in sections.
Args:
names: string or list of strings with ABINIT variable names.
names: string or list of strings with ABINIT variable names.
Return:
Ordered dict mapping section_name to the list of variable names belonging to the section.
@ -1042,9 +1094,9 @@ class InputVariables(OrderedDict):
var_list = []
for v in self.values():
if (v.text and varname in v.text or
(v.dimensions is not None and varname in str(v.dimensions)) or
(v.requires is not None and varname in v.requires) or
(v.excludes is not None and varname in v.excludes)):
(v.dimensions is not None and varname in str(v.dimensions)) or
(v.requires is not None and varname in v.requires) or
(v.excludes is not None and varname in v.excludes)):
var_list.append(v)
return var_list
@ -1070,7 +1122,8 @@ class InputVariables(OrderedDict):
chars = ["[[" + c + "]]" for c in list_strings(chars)]
varlist = []
for v in self.values():
if v.characteristics is None: continue
if v.characteristics is None:
continue
if any(c in v.characteristics for c in chars):
varlist.append(v)
@ -1093,33 +1146,37 @@ class InputVariables(OrderedDict):
# https://www.graphviz.org/doc/info/
from graphviz import Digraph
graph = Digraph("task", engine="dot" if engine == "automatic" else engine)
#graph.attr(label=repr(var))
graph = Digraph("task", engine="dot" if engine ==
"automatic" else engine)
# graph.attr(label=repr(var))
#graph.node_attr.update(color='lightblue2', style='filled')
#cluster_kwargs = dict(rankdir="LR", pagedir="BL", style="rounded", bgcolor="azure2")
# These are the default attrs for graphviz
default_graph_attr = {
'rankdir': 'LR',
#'size': "8.0, 12.0",
# 'size': "8.0, 12.0",
}
if graph_attr is None: graph_attr = default_graph_attr
if graph_attr is None:
graph_attr = default_graph_attr
default_node_attr = {
#'shape': 'box',
#'fontsize': 10,
#'height': 0.25,
#'fontname': '"Vera Sans, DejaVu Sans, Liberation Sans, '
# 'shape': 'box',
# 'fontsize': 10,
# 'height': 0.25,
# 'fontname': '"Vera Sans, DejaVu Sans, Liberation Sans, '
# 'Arial, Helvetica, sans"',
#'style': '"setlinewidth(0.5)"',
# 'style': '"setlinewidth(0.5)"',
}
if node_attr is None: node_attr = default_node_attr
if node_attr is None:
node_attr = default_node_attr
default_edge_attr = {
#'arrowsize': '0.5',
#'style': '"setlinewidth(0.5)"',
# 'arrowsize': '0.5',
# 'style': '"setlinewidth(0.5)"',
}
if edge_attr is None: edge_attr = default_edge_attr
if edge_attr is None:
edge_attr = default_edge_attr
# Add input attributes.
graph.graph_attr.update(**graph_attr)
@ -1131,7 +1188,7 @@ class InputVariables(OrderedDict):
shape="box",
fontsize="10",
height="0.25",
#color=var.color_hex,
# color=var.color_hex,
label=str(var),
URL=var.website_url,
target="_top",
@ -1144,16 +1201,20 @@ class InputVariables(OrderedDict):
for parent in var.get_parent_names():
parent = self[parent]
graph.node(parent.name, **node_kwargs(parent))
graph.edge(parent.name, var.name, **edge_kwargs) #, label=edge_label, color=self.color_hex
# , label=edge_label, color=self.color_hex
graph.edge(parent.name, var.name, **edge_kwargs)
with_children = True
if with_children: # > threshold
if with_children: # > threshold
# Connect task to children.
for oname, ovar in self.items():
if oname == varname: continue
if varname not in ovar.get_parent_names(): continue
if oname == varname:
continue
if varname not in ovar.get_parent_names():
continue
graph.node(ovar.name, **node_kwargs(ovar))
graph.edge(var.name, ovar.name, **edge_kwargs) #, label=edge_label, color=self.color_hex
# , label=edge_label, color=self.color_hex
graph.edge(var.name, ovar.name, **edge_kwargs)
return graph
@ -1163,7 +1224,7 @@ class InputVariables(OrderedDict):
Args:
varset: Select variables with this `varset`. Include all if None
vartype: Select variables with this `vartype`. Include all
vartype: Select variables with this `vartype`. Include all
engine: ['dot', 'neato', 'twopi', 'circo', 'fdp', 'sfdp', 'patchwork', 'osage']
graph_attr: Mapping of (attribute, value) pairs for the graph.
node_attr: Mapping of (attribute, value) pairs set for all nodes.
@ -1173,33 +1234,37 @@ class InputVariables(OrderedDict):
"""
# https://www.graphviz.org/doc/info/
from graphviz import Digraph
graph = Digraph("task", engine="dot" if engine == "automatic" else engine)
#graph.attr(label=repr(var))
graph = Digraph("task", engine="dot" if engine ==
"automatic" else engine)
# graph.attr(label=repr(var))
#graph.node_attr.update(color='lightblue2', style='filled')
#cluster_kwargs = dict(rankdir="LR", pagedir="BL", style="rounded", bgcolor="azure2")
# These are the default attrs for graphviz
default_graph_attr = {
'rankdir': 'LR',
#'size': "8.0, 12.0",
# 'size': "8.0, 12.0",
}
if graph_attr is None: graph_attr = default_graph_attr
if graph_attr is None:
graph_attr = default_graph_attr
default_node_attr = {
#'shape': 'box',
#'fontsize': 10,
#'height': 0.25,
#'fontname': '"Vera Sans, DejaVu Sans, Liberation Sans, '
# 'shape': 'box',
# 'fontsize': 10,
# 'height': 0.25,
# 'fontname': '"Vera Sans, DejaVu Sans, Liberation Sans, '
# 'Arial, Helvetica, sans"',
#'style': '"setlinewidth(0.5)"',
# 'style': '"setlinewidth(0.5)"',
}
if node_attr is None: node_attr = default_node_attr
if node_attr is None:
node_attr = default_node_attr
default_edge_attr = {
#'arrowsize': '0.5',
#'style': '"setlinewidth(0.5)"',
# 'arrowsize': '0.5',
# 'style': '"setlinewidth(0.5)"',
}
if edge_attr is None: edge_attr = default_edge_attr
if edge_attr is None:
edge_attr = default_edge_attr
# Add input attributes.
graph.graph_attr.update(**graph_attr)
@ -1211,7 +1276,7 @@ class InputVariables(OrderedDict):
shape="box",
fontsize="10",
height="0.25",
#color=var.color_hex,
# color=var.color_hex,
label=str(var),
URL=var.website_url,
target="_top",
@ -1222,21 +1287,27 @@ class InputVariables(OrderedDict):
with_children = False
for name, var in self.items():
if vartype is not None and var.vartype != vartype: continue
if varset is not None and var.varset != varset: continue
if vartype is not None and var.vartype != vartype:
continue
if varset is not None and var.varset != varset:
continue
graph.node(var.name, **node_kwargs(var))
for parent in var.get_parent_names():
parent = self[parent]
graph.node(parent.name, **node_kwargs(parent))
graph.edge(parent.name, var.name, **edge_kwargs) #, label=edge_label, color=self.color_hex
# , label=edge_label, color=self.color_hex
graph.edge(parent.name, var.name, **edge_kwargs)
if with_children: # > threshold
if with_children: # > threshold
# Connect task to children.
for oname, ovar in self.items():
if oname == varname: continue
if varname not in ovar.get_parent_names(): continue
if oname == varname:
continue
if varname not in ovar.get_parent_names():
continue
graph.node(ovar.name, **node_kwargs(ovar))
graph.edge(var.name, ovar.name, **edge_kwargs) #, label=edge_label, color=self.color_hex
# , label=edge_label, color=self.color_hex
graph.edge(var.name, ovar.name, **edge_kwargs)
return graph

41
abimkdocs/variables_abinit.py
View File

@ -9637,6 +9637,27 @@ variables [[optdriver]] and [[nbandkss]].
""",
),
Variable(
abivarname="lambsig",
varset="paw",
vartype="real",
topics=['MagField_expert'],
dimensions=['[[ntypat]]'],
defaultval=MultipleValue(number=None, value=0),
mnemonics="LAMB shielding SIGma",
added_in_version="v9",
text=r"""
Chemical shielding at each nucleus due to the core electrons. This quantity is
input as an array of values, one for each type, see [[ntypat]]. In calculations
where the orbital magnetic moment is requested in the presence of a nuclear magnetic
dipole moment (see [[orbmag]] and [[nucdipmom]]), the effect of this shielding
will be included. Because the PAW input files do not include the core orbitals,
the user must compute this value separately, from the Lamb formula [[cite:Abragam1961Principles]],
and input it here.
""",
),
Variable(
abivarname="ldaminushalf",
varset="paw",
@ -13335,8 +13356,9 @@ Compute quantities related to orbital magnetic moment. The
insulators have orbital magnetization zero, except in the presence
of nonzero nuclear dipole moments, see [[nucdipmom]]. [[orbmag]]
is parallelized over k points only. The implementation follows the
theory outlined in [[cite:Gonze2011a]] extended to the PAW case;
see also [[cite:Ceresoli2006]]. The computed results are returned in the
theory outlined in [[cite:Ceresoli2010]], [[cite:Ceresoli2006]],
and [[cite:Gonze2011a]] extended to the PAW case.
The computed results are returned in the
standard output file, search for "Orbital magnetic moment". This calculation requires
both the ground state and DDK wavefunctions, and is triggered at the end of a
DDK calculation.
@ -15876,6 +15898,9 @@ the name being made of
The file structure of this unformatted output file is described in [[help:abinit#localpotfile|this section]].
No output is provided by a negative value of this variable.
NB: In DFPT calculations, prtpot is automatically set to 1 as the POT files might be used to perform EPH calculations
unless the user explictly sets prtpot to 0 in the input file.
""",
),
@ -16419,7 +16444,17 @@ Variable(
requires="[[usepaw]] == 1 and [[prtefg]]>=3",
added_in_version="before_v9",
text=r"""
* Array of point charges, in atomic units, of the nuclei. In the normal computation of electric field gradients (see [[prtefg]]) the ionic contribution is calculated from the core charges of the atomic sites. Thus for example in a PAW data set for oxygen where the core is $1s^{2}$, the core charge is +6 (total nuclear charge minus core electron charge). In point charge models, which are much less accurate than PAW calculations, all atomic sites are treated as ions with charges determined by their valence states. In such a case oxygen almost always would have a point charge of -2. The present variable taken together with [[prtefg]] performs a full PAW computation of the electric field gradient and also a simple point charge computation. The user inputs whatever point charges he/she wishes for each atom type.
Array of point charges, in atomic units, of the nuclei. In the normal
computation of electric field gradients (see [[prtefg]]) the ionic
contribution is calculated from the core charges of the atomic sites. Thus
for example in a PAW data set for oxygen where the core is $1s^{2}$, the core
charge is +6 (total nuclear charge minus core electron charge). In point
charge models, which are much less accurate than PAW calculations, all atomic
sites are treated as ions with charges determined by their valence states. In
such a case oxygen almost always would have a point charge of -2. The present
variable taken together with [[prtefg]] performs a full PAW computation of
the electric field gradient and also a simple point charge computation. The
user inputs whatever point charges he/she wishes for each atom type.
""",
),

2715
abimkdocs/variables_anaddb.py
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File diff suppressed because it is too large Load Diff

2
config/specs/binaries.conf
View File

@ -321,6 +321,8 @@ libraries =
78_effpot
77_ddb
72_response
71_wannier
70_gw
69_wfdesc
68_rsprc
67_common

13
doc/.gitignore vendored
View File

@ -1,15 +1,14 @@
# The following md files have been copied from ~abinit and should be `git ignored`
INSTALL_gpu.md
INSTALL_EasyBuild.md
INSTALL_CentOS.md
INSTALL_EasyBuild.md
INSTALL_MacOS.md
INSTALL_Ubuntu.md
INSTALL_gpu.md
# The following md files have been automatically generated and should be `git ignored`
developers/autoconf_examples.md
variables/index.md
variables/external_parameters.md
variables/multibinit.md
variables/aim.md
variables/atdep.md
variables/basic.md
variables/bse.md
variables/dev.md
@ -27,9 +26,10 @@ variables/paw.md
variables/rlx.md
variables/vdw.md
variables/w90.md
variables/optic.md
variables/atdep.md
variables/anaddb.md
variables/aim.md
variables/multibinit.md
variables/optic.md
variables/varset_stats.md
topics/Abipy.md
topics/APPA.md
@ -78,6 +78,7 @@ topics/GWls.md
topics/Hybrids.md
topics/k-points.md
topics/LatticeModel.md
topics/LatticeWannier.md
topics/LDAminushalf.md
topics/longwave.md
topics/LOTF.md

71
doc/abiref.bib
View File

@ -9101,6 +9101,29 @@ doi = {10.1107/S0021889802008580},
url = {https://doi.org/10.1107/S0021889802008580},
}
@article{Ceresoli2010,
author = {Ceresoli, D. and Marzari, N. and Lopez, M. G. and Thonhauser, T.},
doi = {10.1103/physrevb.81.184424},
number = {18},
source = {Crossref},
url = {http://dx.doi.org/10.1103/physrevb.81.184424},
volume = {81},
journal = {Physical Review B},
publisher = {American Physical Society (APS)},
title = {Ab initioconverse NMR approach for pseudopotentials},
issn = {1098-0121, 1550-235X},
year = {2010},
month = may,
}
@book{Abragam1961Principles,
title={The principles of nuclear magnetism},
author={Abragam, Anatole},
number={32},
year={1961},
publisher={Oxford university press}
}
@article{Blanchet2020,
author = {Blanchet, A. and Torrent, M. and Clérouin, J.},
doi = {10.1063/5.0016538},
@ -9131,3 +9154,51 @@ url = {https://doi.org/10.1107/S0021889802008580},
year = {2022},
month = feb,
}
@article{damle2015,
title={Compressed representation of Kohn--Sham orbitals via selected columns of the density matrix},
author={Damle, Anil and Lin, Lin and Ying, Lexing},
journal={Journal of Chemical Theory and Computation},
volume={11},
number={4},
pages={1463--1469},
year={2015},
publisher={ACS Publications}
}
@article{damle2018,
title={Disentanglement via entanglement: A unified method for Wannier localization},
author={Damle, Anil and Lin, Lin},
journal={Multiscale Modeling \& Simulation},
volume={16},
number={3},
pages={1392--1410},
year={2018},
publisher={SIAM}
}
@article{damle2017,
title={SCDM-k: Localized orbitals for solids via selected columns of the density matrix},
author={Damle, Anil and Lin, Lin and Ying, Lexing},
journal={Journal of Computational Physics},
volume={334},
pages={1--15},
year={2017},
publisher={Elsevier}
}
@article{rabe1995,
title = {{Localized basis for effective lattice Hamiltonians: Lattice Wannier functions}},
author = {Rabe, K. M. and Waghmare, U. V.},
journal = {Phys. Rev. B},
volume = {52},
issue = {18},
pages = {13236--13246},
numpages = {0},
year = {1995},
month = {Nov},
publisher = {American Physical Society},
doi = {10.1103/PhysRevB.52.13236},
url = {https://link.aps.org/doi/10.1103/PhysRevB.52.13236}
}

26
doc/topics/_LatticeWannier.md Normal file
View File

@ -0,0 +1,26 @@
---
description: How to build Lattice Wannier function with anaddb
authors: HeXu
---
This page gives hints on how to build a lattice model in anaddb
## Introduction
The lattice Wannier functions (LWF's) are localized functions of atomic displacements in crystal structures which are the analogue of electronic Wannier functions. They could be used as basis set of effective Hamiltonians for the description of lattice distortions.
In anaddb, we can use the "selected cloumns of the density matrix" (SCDM-k) algorithm for the construction of the LWF's.
## Tutorials
## Related Input Variables
{{ related_variables }}
## Selected Input Files
{{ selected_input_files }}

4
doc/tutorial/index.md
View File

@ -219,6 +219,10 @@ the tutorial on non-linear optics, and the group of electron-phonon tutorials:**
explains how to obtain the electron self-energy due to phonons, compute the zero-point renormalization (ZPR) of the band gap
as well as temperature-dependent band gaps (or the whole electronic structure).
* [The tutorial on building Lattice wannier function](lattice_wannier) presents how to use anaddb to build the lattice Wannier functions (LWF).
**Two obsolete tutorials on electron-phonon interaction are still present.
The implementations are still available at time of writing,
but have been superseded by the new implementations, described in the above-mentioned tutorials.

142
doc/tutorial/lattice_wannier.md Normal file
View File

@ -0,0 +1,142 @@
---
authors: HeXu
---
# Tutorials on constructing Lattice Wannier functions (LWF's).
This tutorial introduces the methods for constructing lattice Wannier funtions (LWF's)(reference: [[cite:rabe1995]] ). You'll learn how to use the SCDM-k (selected columns of the density matrix in k-space) (references: [[cite:damle2015]] [[cite:damle2017]] and [[cite:damle2018]] ) method for constructing the LWF's. And how to plot the band structure of the LWF's and compare it with the full phonon band structures.
The LWF is a close analogy to the electron Wannier functions. Each LWF is formed by a group of atomic displacement within a certain range. Together they form a localized basis set for the atomic distortions, which could span the (sub)space for the atomic vibrations (phonons). One typical use case is to build effective Hamiltonian of atomic displacement. In many phenomenons, only a few distortion modes are important. For example, in a structural phase transition the soft modes are often related, whereas the phonons with much higher frequency are probably less relevant. Thus if the LWF's can well represent the relevant phonon modes, it could reduce the number of degrees of freedom in the study of such phenomenons.
In anaddb, LWF's could be constructed with the SCDM-k algorithm or the projected Wannier function (PWF) algorithm. Both methods were initially proposed for electron Wannier functions and were adapted for the LWF's. In this tutoral, we'll first learn about the algorithms and the practical usage of the methods.
## SCDM-k method
### Introduction to the SCDM-k algorithm
The SCDM-k method is based on two observations: 1. The columns of the density matrices (DM) are often localized, given that the DM is expressed in local basis set. 2. The DM are often low ranked, i.e. they can be spanned by basis set with size smaller than the original basis set. A $m\times n$ matrix $\mathbf{A}$ can be approximately decomposed as another matrix formed by its columns, a $m\times k$ matrix $\mathbf{A[:,c]}$ multiplied by a $k\times n$ matrix, and a permutation matrix $\Pi$ with size $n\times n$. The matrix $\mathbf{A[:,c]}$ is selected so that it best represent the $\mathbf{A}$ matrix. Thus it can be used as a basis set for describing $\mathbf{A}$. In our case, it can be used as the Wannier function.
![interpdecomp](lattice_wannier_assets/interpdecomp.png)
The DM are defined as $\mathbf{\rho}=\sum_i \Psi_if(E_i)\Psi_i^\dagger$,where $H\Psi_i=E_i\Psi_i$, where $E_i$ and $\Psi_i$ are the eigen energy and eigen function of the Hamiltonian, and $f$ is the occupation function, which is often defined as the Fermi function for the electrons. Thus the DM contains information from where the $f$ is large, whereas neglecting the information where the $f$ is close to 0. Thus, if the LWF can effectively span the DM, it is good for describing the physics with in the range where $f$ is significant. This makes $f$ effectively an disentanglement function, which encodes the energy range of interests. Instead of using the Fermi function, we can take other functions so that we can select other kinds of energy range, thereby gives the "generalized DM". In anaddb, three kinds of functions could be used corresponding to the "lwf_disentangle" paramter in anaddb, as shown in the figure below.
- The unity function, which is 1 everywhere. This means all the energies are treated equally.
- The erfc function, which is very similar to the Fermi function with two parameters, $\mu$ and $\sigma$. It approaches 1 and 0 below and above $\mu$, respectively. And the smearing of the function is defined as $\sigma$. For example the center panel of the figure is $\mu=0$ and $\sigma=0.2. This type of function is often used to build LWF's where the low frequency phonons are of interests.
- The Gauss function which is highest at the center ($\mu$) and close to 0 away from it. The width is defined by $\sigma$. The right panel shows the function with $\mu=0$ and $\sigma=0.2$. This type of function is often used if the phonon within some energy range are of interests.
![disentanglefunc](lattice_wannier_assets/disentanglefunc.png)
More generally, the function $f$ does not have to be solely a function of the $E_i$. For example, it can also take the $\Psi_i$ as input. We can define a few states as "anchor states", and project the states onto them, and multiply the $f$ by this projection, so that the eigenstates which are most similar to the anchor states are emphasized. This method can be very useful when the phonon modes of interests can hardly be distinguished from other modes by energy. In anaddb this can be enabled by setting lwf_anchor_proj to 1.
In the case of a periodic crystal, the columns density matrices for all wave vector is localized and are continuous in reciprocal space. Therefore by transform these columns to the real space, one could get localized functions. In practice, we start from finding the columns of the DM for an anchor $q$-points. Then we take the same columns for each wave vector $q$ in an Monkhorst-Pack grid. As these columns are smooth in reciprocal space, the transformations to real space are localized. The size of the Monkhorsrt-Pack grid can be specified by "lwf_ngqpt". Note that it does not have to be the same as the "ngqpt", as we can use a different $q$-points grid by interpolating the inter-atomic force constant.
### Steps to construct the LWF usign SCDM method
Now we take BaTiO$_3$ as an example to learn how to construct the LWF's with the SCDM method.
You can download the DDB file for the BaTiO$_3$ here:*
{% dialog tests/tutorial/Input/BTO.DDB %}
and the anaddb input file:
{% dialog tests/tutorial/Input/tlwf_1.abi%}
**Before starting, you might to consider working in a different subdirectory than for the other lessons. Why not create "Work_LWF"?**
We can walk through the following steps to build the LWF.
1. Turn on the options required for the construction of LWF's. The interatomic force constants should first be computed, which requires "ifcflag 1" and a few parameters related as in the "Inter-atomic force constant info" section in the input file below. To enable the construction of LWF's with the SCDM-k method, the "lwfflag 1" is used.
2. Identify the phonon modes of interests.
In the example of BaTiO$_3$, as we're interested in the ferroelectricity which is related to the three soft modes at $q=\Gamma$. We can selected $\Gamma$ as the anchor points with "lwf_anchor_qpt 0 0 0" and the number of wannier function to be 3 with the option "lwf_nwann 3"
3. Identify the disentanglement function.
The lwf_disentangle parameter is set to 1 to use the "unity" function. We'll tune this to see the effect of using different disentanglement functions.
We can also enable the projection to the anchor points with "lwf_anchor_proj 1". The anchor points, is given by the indexes of the band at the anchor $q$-point ("lwf_anchor_iband"), which counts from the lowest frequency.
The example anaddb input looks like follows:
```
!File paths
ddb_filepath = "BTO.DDB"
output_file = "tlwf_1.abo"
!Flags
ifcflag 1
lwfflag 1
# Interatomic force constant info
ngqpt 4 4 4
q1shft 0 0 0
nqshft 1
asr 2
chneut 1
dipdip 0
dipquad 0
quadquad 0
# Lattice Wannier function parameters
lwf_nwann 3
lwf_ngqpt 4 4 4
lwf_anchor_qpt 0 0 0
lwf_anchor_iband 1 2 3
lwf_disentangle 1
lwf_anchor_proj=1
```
4. Plot the phonon band structure and tune the parameters to get the desired set of LWF's.
If a q-point path is given in the anaddb input, an lwf_PHFRQ files are generated together with the usual PHFRQ file containing the phonon frequency. The format of the two files are the same. The only difference is that, the number of bands equals the number of Wannier functions whereas it is 3 times the number of atoms in the full phonon band structure. Below is an example of the input to specify the q-point path. We can add these lines to the input to get the full and LWF phonon band structures.
```
ndivsm 20
nqpath 8
qpath
0.0 0.0 0.0
0.0 0.5 0.0
0.5 0.5 0.0
0.0 0.0 0.0
0.5 0.5 0.5
0.0 0.5 0.0
0.5 0.5 0.0
0.5 0.5 0.5
```
We can use the script provided in the scripts/post_processing directory in the ABINIT package, named compare_phbands.py to plot the two band structure in one figure. The detailed guide for the usage of the script can be found by the command:
```
python compare_phbands.py --help
```
Here we can use the command to generate the figure, both into the file compare.png and to the screen.
```
python compare_phbands.py tlwf_1 -o compare.png -s
```
We can see the two band structures. The blue lines are the full phonon band structure and the green dots are the LWF phonon band structure.
![comp](lattice_wannier_assets/comp.png)
It shows that the LWF's follows the phonon branches connected with the three soft modes, and goes to high frequencies.
The LWF's are not unique. They can be adapted to different purposes. For example, we could use a disentanglement function which emphasis the low frequency part. Here we try with a erfc function with $\mu=400 cm^{-1}$ and a smearing of $\sigma=150cm^{-1}$.
```
lwf_disentangle 2
lwf_mu 400.0
lwf_sigma 150.00
```
This give the band structure, which is similar in the low frequency but are significantly different in the high frequency. For
![comp](lattice_wannier_assets/comp2.png)

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2
mkdocs.yml
View File

@ -89,6 +89,7 @@ nav:
- topics/Hybrids.md
- topics/k-points.md
- topics/LatticeModel.md
- topics/LatticeWannier.md
- topics/LDAminushalf.md
- topics/LOTF.md
- topics/longwave.md
@ -186,6 +187,7 @@ nav:
- Elastic: tutorial/elastic.md
- tutorial/ffield.md
- tutorial/nlo.md
- tutorial/lattice_wannier.md
- DMFT: tutorial/dmft.md
- EPH:
- tutorial/eph_intro.md

1
requirements.txt
View File

@ -3,6 +3,7 @@ html2text
# Pinned versions for website deployment
mkdocs==1.1.2
mkdocs-material==7.0.6
jinja2<3.1.0
pymdown-extensions==8.2
python-markdown-math

4
scripts/post_processing/README
View File

@ -67,3 +67,7 @@ post-processing tools
output file. Program is documented internally.
- compare_phbands.py
Script to plot the phonon band structure and compare with the LWF phonon
band structure from the anaddb output file. The code is documented internally.
--help option is also available.

64
scripts/post_processing/compare_phbands.py Executable file
View File

@ -0,0 +1,64 @@
#!/usr/bin/env python3
"""
Script to plot the phonon band structure and compare with the LWF phonon band structure.
COPYRIGHT
Copyright (C) 1999-2021 ABINIT group (HeXu)
This file is distributed under the terms of the
GNU General Public Licence, see ~abinit/COPYING
or http://www.gnu.org/copyleft/gpl.txt .
For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
"""
import os
import argparse
import numpy as np
import matplotlib.pyplot as plt
Ha_cmm1 = 219474.6313705
def plot_file(fname, ax, **kwargs):
d = np.loadtxt(fname)
nband = d.shape[1]-1
for i in range(1, nband+1):
ax.plot(d[:, 0], d[:, i]*Ha_cmm1, **kwargs)
ax.set_xlim(d[0, 0], d[-1, 0])
return ax
def plot_compare(prefix, ax):
fname1 = prefix+"_PHFRQ"
fname2 = prefix+"_lwf_PHFRQ"
if os.path.exists(fname1):
plot_file(fname1, ax=ax, color='blue', alpha=0.9)
else:
raise IOError("Cannot find the file "+fname1+"Please check.")
if os.path.exists(fname2):
plot_file(fname2, ax=ax, marker='o', color='green', alpha=0.7)
ax.axhline(linestyle='--', color='gray')
ax.set_ylabel("Frequency ($cm^{-1}$)")
return ax
def main():
parser = argparse.ArgumentParser(
description="This is a script to plot the phonon band structure and compare to the lattice Wannier function phonon band structure by comparing the PHFRQ files. If there are two files {prefix}_lwf_PHFRQ, and {prefix}_PHFRQ, the band structures will be compared. If only the {prefix}_PHFRQ exists, it will plot the full phonon band structure.")
parser.add_argument("prefix", type=str,
help="The prefix of the PHFRQ files, e.g. with the prefix 'run', the run_PHFRQ file contains the phonon bands. ", default="fun")
parser.add_argument("--output", "-o", type=str,
help="The name of the output figure file, should end with usual image file names, like .png, .pdf, etc. If not specified, no file will be saved", default=None)
parser.add_argument("--show", "-s",
action="store_true",
help="whether to show the band structure to screen.",
default=True)
args = parser.parse_args()
_fig, ax = plt.subplots()
plot_compare(prefix=args.prefix, ax=ax)
if args.output is not None:
plt.savefig(args.output)
if args.show:
plt.show()
if __name__ == "__main__":
main()

39
shared/libpaw/src/m_paw_sphharm.F90
View File

@ -757,28 +757,33 @@ subroutine ys(l2,m2,l1,m1,ys_val)
!Local variables ---------------------------------------
!scalars
integer :: am1
real(dp) :: pam1,pm1
integer :: mp1
! *********************************************************************
! See Blanco et al., J. Mol Struct. 419, 19-27 (1997) Eq. 19
! <Y_l2,m2|S_l1,m1> is given by C^l_{m1,m2} where
! l1 == l2 and |m1| == |m2|, 0 otherwise
ys_val = czero
if ( l2 /= l1 ) return
if ( abs(m2) /= abs(m1) ) return
pm1=(-one)**m1
am1=abs(m1)
pam1=(-one)**am1
mp1=(-1)**abs(m1)
if (m1 > 0) then
if (m2 == m1) ys_val=pm1*sqrthalf
if (m2 == -m1) ys_val=sqrthalf
else if (m1 == 0) then
if (m2 == m1) ys_val = cone
if(m1.EQ.0) then
ys_val=cone
else if((m1.GT.0).AND.(m2.GT.0)) then
ys_val=mp1*sqrthalf
else if((m1.GT.0).AND.(m2.LT.0)) then
ys_val=sqrthalf
else if((m1.LT.0).AND.(m2.GT.0)) then
ys_val=-j_dpc*mp1*sqrthalf
else if((m1.LT.0).AND.(m2.LT.0)) then
ys_val=j_dpc*sqrthalf
else
if (m2 == am1) ys_val=-j_dpc*pm1*sqrthalf
if (m2 == -am1) ys_val = j_dpc*pm1*sqrthalf*pam1
ys_val=czero
end if
end subroutine ys
@ -827,9 +832,13 @@ subroutine lxyz(lp,mp,idir,ll,mm,lidir)
if ( lp /= ll ) return
jpme=czero; jmme=czero; jme=czero
if (mp==mm+1) jpme=-cone*sqrt(half*((ll*(ll+1))-mm*(mm+1)))
if (mp==mm-1) jmme= cone*sqrt(half*((ll*(ll+1))-mm*(mm-1)))
if (mp==mm) jme=cone*mm
if (mp==mm) then
jme=cone*mm
else if (mp==mm+1) then
jpme=-cone*sqrt(half*((ll*(ll+1))-mm*(mm+1)))
else if (mp==mm-1) then
jmme= cone*sqrt(half*((ll*(ll+1))-mm*(mm-1)))
end if
select case (idir)
case (1) ! Lx

13
shared/libpaw/src/m_pawdij.F90
View File

@ -2445,7 +2445,7 @@ subroutine pawdijnd(dijnd,cplex_dij,ndij,nucdipmom,pawrad,pawtab)
!Local variables ---------------------------------------
!scalars
integer :: idir,ij_size,il,ilmn,im,jl,jlmn,jm,klmn,kln,lmn2_size,mesh_size
complex(dpc) :: lms
complex(dpc) :: cmatrixelement,lms
!arrays
integer,pointer :: indlmn(:,:),indklmn(:,:)
real(dp),allocatable :: ff(:),intgr3(:)
@ -2504,8 +2504,8 @@ subroutine pawdijnd(dijnd,cplex_dij,ndij,nucdipmom,pawrad,pawtab)
! Matrix elements of interest are <S_l'm'|L_i|S_lm>
! these are zero if l' /= l and also if l' == l == 0
if ( il .NE. jl ) cycle
if ( il .EQ. 0 ) cycle
if ( il /= jl ) cycle
if ( il == 0 ) cycle
do idir = 1, 3
@ -2514,10 +2514,9 @@ subroutine pawdijnd(dijnd,cplex_dij,ndij,nucdipmom,pawrad,pawtab)
call slxyzs(il,im,idir,jl,jm,lms)
dijnd(2*klmn-1,1) = dijnd(2*klmn-1,1) + &
& intgr3(kln)*dreal(lms)*nucdipmom(idir)*FineStructureConstant2*pawtab%dltij(klmn)
dijnd(2*klmn,1) = dijnd(2*klmn,1) + &
& intgr3(kln)*dimag(lms)*nucdipmom(idir)*FineStructureConstant2*pawtab%dltij(klmn)
cmatrixelement = FineStructureConstant2*lms*nucdipmom(idir)*intgr3(kln)
dijnd(2*klmn-1,1) = dijnd(2*klmn-1,1) + real(cmatrixelement)
dijnd(2*klmn ,1) = dijnd(2*klmn ,1) + aimag(cmatrixelement)
end do ! end loop over idir

4
shared/libpaw/src/m_pawrhoij.F90
View File

@ -4646,7 +4646,9 @@ subroutine pawrhoij_isendreceive_fillbuffer(pawrhoij,atmtab_send, atm_indx_send,
nselect=pawrhoij1%nrhoijsel
use_rhoijres=pawrhoij1%use_rhoijres
use_rhoij_ =pawrhoij1%use_rhoij_
rhoij_size2 =size(pawrhoij1%rhoij_,dim=2)
if (use_rhoij_ > 0) then
rhoij_size2 =size(pawrhoij1%rhoij_,dim=2)
end if
buf_int(indx_int)=atmtab_send(irhoij_send) ;indx_int=indx_int+1
buf_int(indx_int)=cplex ;indx_int=indx_int+1
buf_int(indx_int)=qphase ;indx_int=indx_int+1

5
src/44_abitypes_defs/m_dtset.F90
View File

@ -905,6 +905,7 @@ type, public :: dataset_type
real(dp), allocatable :: kptns(:,:) ! kptns(3,nkpt) k-points renormalized and shifted.
! The ones that should be used inside the code.
real(dp), allocatable :: kptns_hf(:,:) ! kpthf(3,nkptns_hf)
real(dp), allocatable :: lambsig(:) ! lambsig(ntypat)
real(dp), allocatable :: mixalch_orig(:,:,:) ! mixalch_orig(npspalch,ntypalch,nimage)
real(dp), allocatable :: mixesimgf(:) ! mixesimgf(nimage)
@ -2162,6 +2163,7 @@ type(dataset_type) function dtset_copy(dtin) result(dtout)
call alloc_copy(dtin%kptgw, dtout%kptgw)
call alloc_copy(dtin%kptns, dtout%kptns)
call alloc_copy(dtin%kptns_hf, dtout%kptns_hf)
call alloc_copy(dtin%lambsig, dtout%lambsig)
call alloc_copy(dtin%mixalch_orig, dtout%mixalch_orig)
call alloc_copy(dtin%mixesimgf, dtout%mixesimgf)
call alloc_copy(dtin%nucdipmom, dtout%nucdipmom)
@ -2281,6 +2283,7 @@ subroutine dtset_free(dtset)
ABI_SFREE(dtset%kptgw)
ABI_SFREE(dtset%kptns)
ABI_SFREE(dtset%kptns_hf)
ABI_SFREE(dtset%lambsig)
ABI_SFREE(dtset%mixalch_orig)
ABI_SFREE(dtset%mixesimgf)
ABI_SFREE(dtset%nucdipmom)
@ -3322,7 +3325,7 @@ subroutine chkvars(string)
list_vars=trim(list_vars)//' kberry kpt kptbounds kptgw'
list_vars=trim(list_vars)//' kptnrm kptopt kptrlatt kptrlen kssform'
!L
list_vars=trim(list_vars)//' latt_friction latt_taut'
list_vars=trim(list_vars)//' lambsig latt_friction latt_taut'
! list_vars=trim(list_vars)//' latt_taup latt_compressibility latt_mask'
list_vars=trim(list_vars)//' ldaminushalf lexexch localrdwf lpawu'
list_vars=trim(list_vars)//' lotf_classic lotf_nitex lotf_nneigx lotf_version'

230
src/54_spacepar/m_spacepar.F90
View File

@ -46,8 +46,10 @@ module m_spacepar
!!***
public :: hartre ! Given rho(G), compute Hartree potential (=FFT of rho(G)/pi/(G+q)**2)
public :: mkunitpawspherepot ! compute effective potential due to PAW sphere of strength 1, useful for testing
! paw projector completeness
public :: make_vectornd ! compute vector potential due to nuclear magnetic dipoles, in real space
public :: make_vectornd2 ! compute vector potential due to nuclear magnetic dipoles, in real space
public :: make_vectornd2 ! compute vector potential due to nuclear magnetic dipoles, in real space
public :: meanvalue_g ! Compute <wf|op|wf> where op is real and diagonal in G-space.
public :: laplacian ! Compute the laplacian of a function defined in real space
public :: redgr ! Compute reduced gradients of a real function on the usual unshifted FFT grid.
@ -472,6 +474,232 @@ subroutine make_vectornd(cplex,gsqcut,izero,mpi_enreg,natom,nfft,ngfft,nucdipmom
end subroutine make_vectornd
!!***
!!****f* m_spacepar/mkunitpawspherepot
!! NAME
!! mkunitpawspherepot
!!
!! FUNCTION
!! Compute "potential" due to a sphere of radius r_paw at one of the ions, of
!! strength 1. This is done for testing the completeness of the PAW projectors.
!!
!! NOTES
!!
!! INPUTS
!!
!! OUTPUT
!! vunitpawspherepot(cplex*nfft)=Hartree potential in real space, either REAL or COMPLEX
!!
!! PARENTS
!!
!! CHILDREN
!! fourdp,ptabs_fourdp
!!
!! SOURCE
subroutine mkunitpawspherepot(cplex,gsqcut,izero,mpi_enreg,natom,nfft,ngfft,&
& rpaw,rprimd,vunitpawspherepot,xred,&
the_atom) ! Optional arguments
!Arguments ------------------------------------
!scalars
integer,intent(in) :: cplex,izero,natom,nfft
integer,intent(in),optional :: the_atom
real(dp),intent(in) :: gsqcut,rpaw
type(MPI_type),intent(in) :: mpi_enreg
!arrays
integer,intent(in) :: ngfft(18)
real(dp),intent(in) :: rprimd(3,3),xred(3,natom)
real(dp),intent(out) :: vunitpawspherepot(cplex*nfft)
!Local variables-------------------------------
!scalars
integer,parameter :: im=2,re=1
integer :: i1,i2,i2_local,i23,i3,iatom,id1,id2,id3,ig,ig1,ig2,ig3,ig1max,ig2max,ig3max
integer :: ig1min,ig2min,ig3min
integer :: ii,ii1,ing,me_fft,n1,n2,n3,nproc_fft,qeq0,qeq05
real(dp),parameter :: tolfix=1.000000001e0_dp
real(dp) :: cutoff,gqgm12,gqg2p3,gqgm23,gqgm13,gs2,gs3,gs,ogg0,ogr,ogrpre,phgr,phpaw,ucvol
character(len=500) :: message
!arrays
integer :: id(3)
integer, ABI_CONTIGUOUS pointer :: fftn2_distrib(:),ffti2_local(:)
integer, ABI_CONTIGUOUS pointer :: fftn3_distrib(:),ffti3_local(:)
real(dp) :: gmet(3,3),gprimd(3,3),gqred(3),qpt_(3),rmet(3,3)
real(dp),allocatable :: gq(:,:),work1(:,:)
! *************************************************************************
! Check that cplex has an allowed value
if(cplex/=1 .and. cplex/=2)then
write(message, '(a,i0,a,a)' )&
'From the calling routine, cplex=',cplex,ch10,&
'but the only value allowed are 1 and 2.'
ABI_BUG(message)
end if
call metric(gmet,gprimd,-1,rmet,rprimd,ucvol)
ogrpre = four_pi/(ucvol*(two_pi**3))
ogg0 = four_pi*(rpaw**3)/(three*ucvol)
n1=ngfft(1); n2=ngfft(2); n3=ngfft(3)
nproc_fft = mpi_enreg%nproc_fft; me_fft = mpi_enreg%me_fft
! Get the distrib associated with this fft_grid
call ptabs_fourdp(mpi_enreg,n2,n3,fftn2_distrib,ffti2_local,fftn3_distrib,ffti3_local)
! Initialize a few quantities
cutoff=gsqcut*tolfix
!carrying code over from hartre with minimal changes, in present case qpt always zero
qpt_=zero
qeq0=0
if(qpt_(1)**2+qpt_(2)**2+qpt_(3)**2<1.d-15) qeq0=1
qeq05=0
if (qeq0==0) then
if (abs(abs(qpt_(1))-half)<tol12.or.abs(abs(qpt_(2))-half)<tol12.or.abs(abs(qpt_(3))-half)<tol12) qeq05=1
end if
if (present(the_atom)) then
iatom = the_atom
else
iatom = 1
end if
! If cplex=1 then qpt_ should be 0 0 0
if (cplex==1.and. qeq0/=1) then
write(message,'(a,3e12.4,a,a)')&
'cplex=1 but qpt=',qpt_,ch10,&
'qpt should be 0 0 0.'
ABI_BUG(message)
end if
! If FFT parallelism then qpt should not be 1/2
if (nproc_fft>1.and.qeq05==1) then
write(message, '(a,3e12.4,a,a)' )&
'FFT parallelism selected but qpt',qpt_,ch10,&
'qpt(i) should not be 1/2...'
ABI_ERROR(message)
end if
! In order to speed the routine, precompute the components of g+q
! Also check if the booked space was large enough...
ABI_MALLOC(gq,(3,max(n1,n2,n3)))
do ii=1,3
id(ii)=ngfft(ii)/2+2
do ing=1,ngfft(ii)
ig=ing-(ing/id(ii))*ngfft(ii)-1
gq(ii,ing)=ig+qpt_(ii)
end do
end do
ig1max=-1;ig2max=-1;ig3max=-1
ig1min=n1;ig2min=n2;ig3min=n3
ABI_MALLOC(work1,(2,nfft))
work1=zero
id1=n1/2+2;id2=n2/2+2;id3=n3/2+2
! Triple loop on each dimension
do i3=1,n3
ig3=i3-(i3/id3)*n3-1
! Precompute some products that do not depend on i2 and i1
gs3=gq(3,i3)*gq(3,i3)*gmet(3,3)
gqgm23=gq(3,i3)*gmet(2,3)*2
gqgm13=gq(3,i3)*gmet(1,3)*2
do i2=1,n2
ig2=i2-(i2/id2)*n2-1
if (fftn2_distrib(i2) == me_fft) then
gs2=gs3+ gq(2,i2)*(gq(2,i2)*gmet(2,2)+gqgm23)
gqgm12=gq(2,i2)*gmet(1,2)*2
gqg2p3=gqgm13+gqgm12
i2_local = ffti2_local(i2)
i23=n1*(i2_local-1 +(n2/nproc_fft)*(i3-1))
! Do the test that eliminates the Gamma point outside of the inner loop
ii1=1
if(i23==0 .and. qeq0==1 .and. ig2==0 .and. ig3==0)then
ii1=2
work1(re,1+i23)=ogg0
work1(im,1+i23)=zero
end if
! Final inner loop on the first dimension (note the lower limit)
do i1=ii1,n1
gs=gs2+ gq(1,i1)*(gq(1,i1)*gmet(1,1)+gqg2p3)
ii=i1+i23
gqred(1) = gq(1,i1); gqred(2) = gq(2,i2); gqred(3) = gq(3,i3)
if(gs<=cutoff)then
! Identify min/max indexes (to cancel unbalanced contributions later)
! Count (q+g)-vectors with similar norm
if ((qeq05==1).and.(izero==1)) then
ig1=i1-(i1/id1)*n1-1
ig1max=max(ig1max,ig1); ig1min=min(ig1min,ig1)
ig2max=max(ig2max,ig2); ig2min=min(ig2min,ig2)
ig3max=max(ig3max,ig3); ig3min=min(ig3min,ig3)
end if
phpaw=two_pi*rpaw*gs
ogr=ogrpre*(sin(phpaw)-phpaw*cos(phpaw))/(gs**3)
phgr = -two_pi*DOT_PRODUCT(xred(:,iatom),gqred(:))
work1(re,ii)=cos(phgr)*ogr
work1(im,ii)=sin(phgr)*ogr
else
! gs>cutoff
work1(re,ii)=zero
work1(im,ii)=zero
end if
end do ! End loop on i1
end if
end do ! End loop on i2
end do ! End loop on i3
ABI_FREE(gq)
if (izero==1) then
! Set contribution of unbalanced components to zero
if (qeq0==1) then !q=0
call zerosym(work1,2,n1,n2,n3,comm_fft=mpi_enreg%comm_fft,distribfft=mpi_enreg%distribfft)
else if (qeq05==1) then
!q=1/2; this doesn't work in parallel
ig1=-1;if (mod(n1,2)==0) ig1=1+n1/2
ig2=-1;if (mod(n2,2)==0) ig2=1+n2/2
ig3=-1;if (mod(n3,2)==0) ig3=1+n3/2
if (abs(abs(qpt_(1))-half)<tol12) then
if (abs(ig1min)<abs(ig1max)) ig1=abs(ig1max)
if (abs(ig1min)>abs(ig1max)) ig1=n1-abs(ig1min)
end if
if (abs(abs(qpt_(2))-half)<tol12) then
if (abs(ig2min)<abs(ig2max)) ig2=abs(ig2max)
if (abs(ig2min)>abs(ig2max)) ig2=n2-abs(ig2min)
end if
if (abs(abs(qpt_(3))-half)<tol12) then
if (abs(ig3min)<abs(ig3max)) ig3=abs(ig3max)
if (abs(ig3min)>abs(ig3max)) ig3=n3-abs(ig3min)
end if
call zerosym(work1,2,n1,n2,n3,ig1=ig1,ig2=ig2,ig3=ig3,&
comm_fft=mpi_enreg%comm_fft,distribfft=mpi_enreg%distribfft)
end if
end if
! Fourier Transform
call fourdp(cplex,work1,vunitpawspherepot,1,mpi_enreg,nfft,1,ngfft,0)
ABI_FREE(work1)
end subroutine mkunitpawspherepot
!!***
!!****f* m_spacepar/hartre
!! NAME
!! hartre

4
src/57_iovars/m_chkinp.F90
View File

@ -2498,8 +2498,8 @@ subroutine chkinp(dtsets,iout,mpi_enregs,ndtset,ndtset_alloc,npsp,pspheads,comm)
end if
! orbmag
! only values of -3..+3 are allowed. 0 is the default.
call chkint_eq(0,0,cond_string,cond_values,ierr,'orbmag',dt%orbmag,7,(/-3,-2,-1,0,1,2,3/),iout)
! only values of 0-3 are allowed. 0 is the default.
call chkint_eq(0,0,cond_string,cond_values,ierr,'orbmag',dt%orbmag,4,(/0,1,2,3/),iout)
! when orbmag /= 0, symmorphi must be 0 (no tnons)
if(dt%orbmag .NE. 0) then
cond_string(1)='orbmag';cond_values(1)=dt%orbmag

2
src/57_iovars/m_invars1.F90
View File

@ -625,6 +625,7 @@ end do
ABI_MALLOC(dtsets(idtset)%f6of2_sla,(mxntypat))
ABI_MALLOC(dtsets(idtset)%jpawu,(mxntypat,mxnimage))
ABI_MALLOC(dtsets(idtset)%kberry,(3,20))
ABI_MALLOC(dtsets(idtset)%lambsig,(mxntypat))
ABI_MALLOC(dtsets(idtset)%lexexch,(mxntypat))
ABI_MALLOC(dtsets(idtset)%ldaminushalf,(mxntypat))
ABI_MALLOC(dtsets(idtset)%lpawu,(mxntypat))
@ -2411,6 +2412,7 @@ subroutine indefo(dtsets, ndtset_alloc, nprocs)
dtsets(idtset)%lotf_nneigx=40
dtsets(idtset)%lotf_version=2
#endif
dtsets(idtset)%lambsig(:) = zero
dtsets(idtset)%lw_qdrpl=0
dtsets(idtset)%lw_flexo=0
! M

6
src/57_iovars/m_invars2.F90
View File

@ -2105,6 +2105,11 @@ subroutine invars2(bravais,dtset,iout,jdtset,lenstr,mband,msym,npsp,string,usepa
call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'goprecprm',tread,'DPR')
if(tread==1) dtset%goprecprm(1:3)=dprarr(1:3)
call intagm(dprarr,intarr,jdtset,marr,ntypat,string(1:lenstr),'lambsig',tread,'DPR')
if(tread==1)then
dtset%lambsig(1:ntypat)=dprarr(1:ntypat)
end if
call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nwfshist',tread,'INT')
if(tread==1) dtset%nwfshist=intarr(1)
@ -2621,6 +2626,7 @@ subroutine invars2(bravais,dtset,iout,jdtset,lenstr,mband,msym,npsp,string,usepa
if(tread==1) dtset%prtprocar=intarr(1)
call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtpot',tread,'INT')
if (dtset%optdriver == RUNL_RESPFN) dtset%prtpot = 1
if(tread==1) dtset%prtpot=intarr(1)
call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtpsps',tread,'INT')

8
src/57_iovars/m_outvar_i_n.F90
View File

@ -671,6 +671,14 @@ subroutine outvar_i_n (dtsets,iout,&
!### 03. Print all the input variables (L)
!##
!lambsig
do idtset=0, ndtset_alloc
do ii = 1, ntypat
dprarr(ii,idtset) = dtsets(idtset)%lambsig(ii)
end do ! end loop over ntypat
end do ! end loop over datasets
call prttagm(dprarr,intarr,iout,jdtset_,1,marr,ntypat,narrm,ncid,ndtset_alloc,'lambsig','DPR',0)
!lexexch
narr=mxvals%ntypat ! default size for all datasets
do idtset=0,ndtset_alloc ! specific size for each dataset

1
src/57_iovars/m_outvar_o_z.F90
View File

@ -651,6 +651,7 @@ contains
intarr(1,:)=dtsets(:)%prt1dm
call prttagm(dprarr,intarr,iout,jdtset_,2,marr,1,narrm,ncid,ndtset_alloc,'prt1dm','INT',0)
!ptcharge
do idtset=0, ndtset_alloc
do ii = 1, ntypat
dprarr(ii,idtset) = dtsets(idtset)%ptcharge(ii)

4
src/64_psp/m_pspini.F90
View File

@ -249,6 +249,10 @@ subroutine pspini(dtset,dtfil,ecore,gencond,gsqcut,gsqcutdg,pawrad,pawtab,psps,r
paw_options(3) = 1
paw_options(4) = 1
!end if
! JWZ debug added for development of testcprj routine in m_orbmag
if(dtset%userid .EQ. 1) paw_options(8) = 1
end if
!Determine whether the spin-orbit characteristic has changed

103
src/65_paw/m_paw_nmr.F90
View File

@ -30,7 +30,6 @@ MODULE m_paw_nmr
use m_symtk, only : matpointsym
use m_pawang, only : pawang_type
use m_paw_sphharm, only : slxyzs
use m_pawtab, only : pawtab_type
use m_pawrad, only : pawrad_type,pawrad_deducer0,simp_gen
use m_pawtab, only : pawtab_type
@ -46,111 +45,11 @@ MODULE m_paw_nmr
!public procedures.
public :: make_efg_onsite ! Compute the electric field gradient due to PAW on-site densities
public :: make_fc_paw ! Compute the PAW on-site contribution to the Fermi-contact
public :: make_orbl_paw ! Compute the PAW on-site contribution for orbital magnetism, 1/2<L>
CONTAINS !========================================================================================
!!***
!----------------------------------------------------------------------
!!****f* m_paw_nmr/make_orbl_paw
!! NAME
!! make_orbl_paw
!!
!! FUNCTION
!! Compute the onsite contribution to orbital magnetism, 1/2 <L>
!!
!! INPUTS
!! idir=cartesian direction of interest
!! natom=number of atoms in cell.
!! ntypat=number of atom types
!! pawrad(ntypat) <type(pawrad_type)>=paw radial mesh and related data
!! pawtab(ntypat) <type(pawtab_type)>=paw tabulated starting data
!! typat(ntypat)
!!
!! OUTPUT
!! orbl=complex(dpc) 1/2<L_dir>
!! NOTES
!!
!! PARENTS
!!
!! CHILDREN
!! free_my_atmtab,get_my_atmtab,xmpi_sum
!!
!! SOURCE
subroutine make_orbl_paw(idir,natom,ntypat,orbl,pawrad,pawtab,typat)
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: idir,natom,ntypat
complex(dpc),intent(out) :: orbl
!arrays
integer,intent(in) :: typat(ntypat)
type(pawrad_type),intent(in) :: pawrad(ntypat)
type(pawtab_type),target,intent(in) :: pawtab(ntypat)
!Local variables-------------------------------
!scalars
integer :: iatom,il,im,ilmn,itypat,jl,jm,jlmn,klmn,kln,mesh_size
real(dp) :: intg
complex(dpc) :: orbl_me
!arrays
integer,ABI_CONTIGUOUS pointer :: indlmn(:,:)
real(dp),allocatable :: ff(:)
! ************************************************************************
DBG_ENTER("COLL")
!loop over atoms in cell
orbl = czero
do iatom = 1, natom
itypat=typat(iatom)
indlmn => pawtab(itypat)%indlmn
mesh_size=pawtab(itypat)%mesh_size
ABI_MALLOC(ff,(mesh_size))
! loop over basis elements for this atom
! ----
do jlmn=1,pawtab(itypat)%lmn_size
jl=indlmn(1,jlmn)
jm=indlmn(2,jlmn)
do ilmn=1,pawtab(itypat)%lmn_size
il=indlmn(1,ilmn)
im=indlmn(2,ilmn)
klmn=max(jlmn,ilmn)*(max(jlmn,ilmn)-1)/2 + min(jlmn,ilmn)
kln = pawtab(itypat)%indklmn(2,klmn) ! need this for mesh selection below
! compute <L_dir>
call slxyzs(jl,jm,idir,il,im,orbl_me)
! compute integral of phi_i*phi_j - tphi_i*tphi_j
if (abs(orbl_me) > tol8) then
ff(1:mesh_size)=pawtab(itypat)%phiphj(1:mesh_size,kln) - pawtab(itypat)%tphitphj(1:mesh_size,kln)
call pawrad_deducer0(ff,mesh_size,pawrad(itypat))
call simp_gen(intg,ff,pawrad(itypat))
orbl = orbl + half*orbl_me*intg
end if ! end check that |L_dir| > 0, otherwise ignore term
end do ! end loop over ilmn
end do ! end loop over jlmn
ABI_FREE(ff)
end do ! Loop on atoms
DBG_EXIT("COLL")
end subroutine make_orbl_paw
!!***
!--------------------------------------------------------------------------------------------------
!!****f* m_paw_nmr/make_efg_onsite
!! NAME

1
src/67_common/abinit.src
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@ -43,7 +43,6 @@ sources = [
"m_optic_tools.F90",
"m_optics_vloc.F90",
"m_rot_cg.F90",
"m_orbmag.F90",
"m_rhotov.F90",
"m_common.F90",
"m_positron.F90",

5457
src/67_common/m_orbmag.F90
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File diff suppressed because it is too large Load Diff

3
src/71_wannier/abinit.src
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@ -21,6 +21,9 @@ sources = [
"defs_wannier90.F90",
"m_mlwfovlp.F90",
"m_mlwfovlp_qp.F90",
"m_scdm_math.F90",
"m_wannier_builder.F90",
"m_wann_netcdf.F90",
]
# IMPORTANT : please use the alphabetic order in the previous list. Do NOT add the new routine names at the end of the list.
# This is important to avoid numerous conflicts at merge time. Thank you very much. Xavier.

292
src/71_wannier/m_scdm_math.F90 Normal file
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@ -0,0 +1,292 @@
!!****m*ABINIT/m_scdm_math
!! NAME
!! m_scdm_math
!!
!! FUNCTION
!! Math functions used by SCDM
!! (select columns of density matrix method) for getting wannier functions.
!!
!! COPYRIGHT
!! Copyright (C) 2005-2022 ABINIT group (hexu)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
module m_scdm_math
use defs_basis
use m_abicore
use m_errors
implicit none
real(dp), parameter, public:: tpi = 2*PI
complex(dp), parameter, public:: tpi_im = cmplx(0.0_dp, tpi, kind = dp)
type, public:: eigensolver
integer:: ndim = -1, lwork = 0
complex(dp), allocatable :: work(:)
real(dp), allocatable:: rwork(:)
contains
procedure:: run => eigensolver_run
procedure:: finalize => eigensolver_finalize
end type eigensolver
public:: complex_QRCP_piv_only
public:: real_svd
public:: complex_svd
public:: gaussian
public:: fermi
public:: insertion_sort_double
public:: build_Rgrid
private
contains
subroutine complex_QRCP_Piv_only(A, Piv)
complex(dp), intent(in):: A(:, :)
integer, intent(inout):: Piv(:)
real(dp):: rwork(size(A, 2)*2)
complex(dp):: tau(min(size(A, 1), size(A, 2)))
integer:: m, n
complex(dp), allocatable:: work(:)
complex(dp):: tmp_work(2)
integer:: lwork
integer:: info
EXTERNAL ZGEQP3
m = size(A, 1)
n = size(A, 2)
rwork(:)=0.0_dp
call ZGEQP3(m, n, A, m, piv, tau, tmp_work, -1, rwork, info)
if(info /= 0) then
ABI_ERROR("Error in doing QRCP")
endif
Piv(:) = 0
rwork(:) = 0.0_DP
lwork = INT(AINT(REAL(tmp_work(1))))
ABI_MALLOC(work, (lwork))
work(:) = (0.0_DP, 0.0_DP)
CALL ZGEQP3(m, n, A, m, piv, tau, work, lwork, rwork, info)
if(info /= 0) then
ABI_ERROR("Error in doing QRCP")
endif
ABI_SFREE(work)
end subroutine complex_QRCP_Piv_only
subroutine real_svd(A, U, S, VT)
real(dp), intent(in):: A(:, :)
real(dp), intent(inout):: U(:, :), S(:), VT(:,:)
integer:: LWMAX
real(dp):: tmp(5)
real(dp), allocatable:: WORK(:)
integer :: M, N
integer:: LDA, LDU, LDVT
integer:: INFO, LWORK
EXTERNAL DGESVD
M = size(A, 1)
N = size(A, 2)
LDA = M
LDU = M
LDVT = N
LWORK = -1
LWMAX = max(size(A, 1), size(A, 2))*10
CALL DGESVD( 'All', 'All', M, N, A, LDA, S, U, LDU, VT, LDVT, &
& tmp, LWORK, INFO )
LWORK = MIN( LWMAX, INT( tmp( 1 ) ) )
ABI_MALLOC(work, (lwork))
CALL DGESVD( 'All', 'All', M, N, A, LDA, S, U, LDU, VT, LDVT, &
WORK, LWORK, INFO )
IF( INFO .GT. 0 ) THEN
ABI_ERROR('The algorithm computing SVD failed to converge.')
STOP
END IF
ABI_SFREE(work)
end subroutine real_svd
subroutine complex_svd(A, U, S, VT, mode)
complex(dp), intent(in):: A(:, :)
complex(dp), intent(inout):: U(:, :), VT(:,:)
real(dp), intent(inout):: S(:)
character, intent(in):: mode ! A, or S, or N/O
integer:: LWMAX
complex(dp):: tmp(2)
complex(dp), allocatable:: WORK(:)
real(dp), allocatable:: rwork(:)
integer :: M, N
integer:: LDA, LDU, LDVT
integer:: INFO, LWORK
EXTERNAL ZGESVD
M = size(A, 1)
N = size(A, 2)
LWMAX = max(size(A, 1), size(A, 2))*10
LDA = M
LDU = M
LDVT = N
LWORK = -1
ABI_MALLOC(rwork, (min(M, N)*6))
CALL ZGESVD( mode, mode, M, N, A, LDA, S, U, LDU, VT, LDVT, &
& tmp, LWORK, rwork, INFO )
LWORK = MIN( LWMAX, INT( tmp( 1 ) ) )
ABI_MALLOC(work, (lwork))
CALL ZGESVD( mode, mode, M, N, A, LDA, S, U, LDU, VT, LDVT, &
WORK, LWORK, rwork, INFO )
IF( INFO .GT. 0 ) THEN
ABI_ERROR('The algorithm computing SVD failed to converge.')
STOP
END IF
ABI_SFREE(work)
ABI_SFREE(rwork)
end subroutine complex_svd
function gaussian(x, mu, sigma) result(y)
real(dp), intent(in):: x, mu, sigma
real(dp):: y
y = exp(-1.0 * (x-mu)**2/sigma**2)
end function gaussian
!===============================================================
! Complementary error function.
!===============================================================
pure function erfcd(x) result(y)
real(dp), intent(in):: x
real(dp):: y
real(dp):: t, z
z = abs(x)
t = 1.0 / ( 1.0+0.5*z )
y = t*exp( -z*z - 1.26551223+t * &
( 1.00002368+t * ( 0.37409196+t * &
( 0.09678418+t * (-0.18628806+t * &
( 0.27886807+t * (-1.13520398+t * &
( 1.48851587+t * (-0.82215223+t * 0.17087277 )))))))))
if ( x .lt. 0.0 ) y = 2.0-y
end function erfcd
function fermi(x, mu, sigma) result(y)
real(dp), intent(in):: x, mu, sigma
real(dp):: y
y = 0.5*erfc((x-mu) / sigma)
end function fermi
subroutine eigensolver_run(self, evals, evecs)
class(eigensolver), intent(inout):: self
real(dp), intent(inout):: evals(:)
complex(dp), intent(inout):: evecs(:,:)
integer :: info
external ZHEEV
if (self%ndim == -1) then
self%ndim = size(evecs, 1)
self%lwork = -1
ABI_MALLOC(self%work, (1))
ABI_MALLOC(self%rwork, (3*size(evecs, 1)-2))
call ZHEEV('V', 'U', self%ndim, evecs, self%ndim, evals, self%work, self%lwork, self%rwork, info)
self%lwork = INT(self%work(1))
ABI_SFREE(self%work)
ABI_MALLOC(self%work, (self%lwork))
else if (self%ndim /= size(evecs, 1)) then
ABI_ERROR("Eigensovler: The size of the evecs is not the same as previous one.")
end if
call ZHEEV('V', 'U', self%ndim, evecs, self%ndim, evals, self%work, self%lwork, self%rwork, info)
end subroutine eigensolver_run
subroutine eigensolver_finalize(self)
class(eigensolver), intent(inout):: self
self%ndim = -1
self%lwork = -1
ABI_SFREE(self%work)
ABI_SFREE(self%rwork)
end subroutine eigensolver_finalize
!----------------------------------------------------------------------
!> @brief insertion_sort_int: sort a array using insertion sort algorithm
!> it is a memory safe method but is generally slow.
!> @param[inout] a: the array to be sorted. and will output inplace
!> @param[inout] order (optional) the sorted index, it can be used to sort
!> other arrays so that the order in consistent.
!----------------------------------------------------------------------
subroutine insertion_sort_double(a, order)
real(dp), intent(inout):: a(:)
integer, optional, intent(inout):: order(size(a))
integer:: n, i, j
real(dp):: v
n = size(a)
if (present(order)) then
do i = 1, n
order(i)=i
end do
end if
do i = 2, n
v = a(i)
j = i-1
do while(j >= 1 )
if (a(j)<=v) exit
a(j+1)=a(j)
if(present(order)) order(j+1)=order(j)
j = j-1
end do
a(j+1)=v
if(present(order)) order(j+1)=i
end do
end subroutine insertion_sort_double
! -4/2-> -1, 4/2->2. Then (-1, 0, 1, 2)
pure function div2(x) result(y)
integer, intent(in):: x
integer:: y
if(mod(x, 2)==0 .and. x < 0) then
y = x/2+1
else
y = x/2
endif
end function div2
subroutine build_Rgrid(kmesh, Rlist)
integer, intent(in):: kmesh(3)
integer, allocatable, intent(inout):: Rlist(:,:)
integer:: n, i1, i2, i3, i
n = kmesh(1) * kmesh(2) *kmesh(3)
ABI_MALLOC(Rlist, (3, n))
i = 0
! Note that C/Fortran integer division is "truncate towards 0" division,
! whereas Python one is "floor" division.
! For C/Fortran, the behavior for even and odd numbers is
! not consistent and need special treatment in div2.
do i3 = div2(-kmesh(3)), div2(kmesh(3))
do i2 = div2(-kmesh(2)), div2(kmesh(2))
do i1 = div2(-kmesh(1)), div2(kmesh(1))
i = i+1
Rlist(:, i) = [i1, i2, i3]
end do
end do
end do
end subroutine build_Rgrid
end module m_scdm_math
!!***

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@ -0,0 +1,287 @@
!!****m*ABINIT/m_wann_netcdf
!! NAME
!! m_wann_math
!!
!! FUNCTION
!! Writting Wannier function information to netcdf file.
!!
!! COPYRIGHT
!! Copyright (C) 2005-2022 ABINIT group (hexu)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
module m_wann_netcdf
use defs_basis
use m_abicore
use m_errors
use m_nctk
#if defined HAVE_NETCDF
use netcdf
#endif
implicit none
private
type, public:: IOWannNC
! id of netcdf file
integer:: ncid
! d_label is the dimension id in netcdf file
integer:: d_nR, d_ndim, d_nwann, d_nbasis
integer:: d_nkpt, d_nband
integer:: d_three, d_natom
! i_label is the variable id in netcdf file
integer:: i_Rlist, i_wannR_real, i_wannR_imag, i_HwannR_real, i_HwannR_imag
integer:: i_cell, i_numbers, i_masses, i_xred, i_xcart
integer:: i_kpts, i_eigvals, i_Amnk_real, i_Amnk_imag
contains
procedure:: initialize
procedure:: write_header
procedure:: write_wann
procedure:: write_atoms
procedure:: close_file
procedure:: write_Amnk
end type IOWannNC
contains
subroutine initialize(self, filename)
class(IOwannNC), intent(inout):: self
character(len=*), intent(in):: filename
#if defined HAVE_NETCDF
integer:: ncerr
ncerr = nf90_create(path = trim(filename), cmode = NF90_CLOBBER, ncid = self%ncid)
NCF_CHECK_MSG(ncerr, "Error when creating wannier netcdf file")
#else
NETCDF_NOTENABLED_ERROR()
#endif
end subroutine initialize
subroutine write_header(self)
class(IOWannNC), intent(inout):: self
!TODO what information should be written in the header?
ABI_UNUSED_A(self)
end subroutine write_header
subroutine write_wann( self, nR, ndim, nwann, nbasis, Rlist, WannR, HwannR, wannR_unit, HwannR_unit)
class(IOwannNC), intent(inout):: self
integer, intent(in):: nR, ndim, nwann, nbasis, Rlist(:,:)
complex(dp), intent(in):: WannR(:,:,:), HwannR(:,:,:)
character(*), intent(in):: wannR_unit, HwannR_unit
! id of variables
integer:: ncerr
#if defined HAVE_NETCDF
! define dimensions
ncerr = nf90_def_dim(self%ncid, "ndim", ndim, self%d_ndim)
NCF_CHECK_MSG(ncerr, "Error when defining dimension ndim in wannier nc file.")
ncerr = nf90_def_dim(self%ncid, "nwann", nwann, self%d_nwann)
NCF_CHECK_MSG(ncerr, "Error when defining dimension nwann in wannier nc file.")
ncerr = nf90_def_dim(self%ncid, "nbasis", nbasis, self%d_nbasis)
NCF_CHECK_MSG(ncerr, "Error when defining dimension nbasis in wannier nc file.")
ncerr = nf90_def_dim(self%ncid, "nR", nR, self%d_nR)
NCF_CHECK_MSG(ncerr, "Error when defining dimension nR in wannier nc file.")
! define variables
call ab_define_var(self%ncid, [self%d_ndim, self%d_nR], self%i_Rlist, &
& NF90_INT, "Rlist", "List of R vectors", "dimensionless")
call ab_define_var(self%ncid, [self%d_nbasis, self%d_nwann, self%d_nR], &
& self%i_wannR_real, NF90_DOUBLE, "wannier_function_real", "The real part of the Wannier function", wannR_unit)
call ab_define_var(self%ncid, [self%d_nbasis, self%d_nwann, self%d_nR], &
& self%i_wannR_imag, NF90_DOUBLE, "wannier_function_imag", "The imaginary part of the Wannier function", wannR_unit)
call ab_define_var(self%ncid, [self%d_nwann, self%d_nwann, self%d_nR], &
& self%i_HwannR_real, NF90_DOUBLE, "HamR_real", "The real part of the Wannier Hamiltonian", HwannR_unit)
call ab_define_var(self%ncid, [self%d_nwann, self%d_nwann, self%d_nR], &
& self%i_HwannR_imag, NF90_DOUBLE, "HamR_imag", "The imaginary part of the Wannier Hamiltonian", HwannR_unit)
ncerr = nf90_enddef(self%ncid)
NCF_CHECK_MSG(ncerr, "Error when ending def mode in wannier netcdf file")
! set variables
ncerr = nf90_put_var(self%ncid, self%i_Rlist, Rlist, start=[1, 1], count=[3, nR])
NCF_CHECK_MSG(ncerr, "Error when writting Rlist in wannier netcdf file.")
ncerr = nf90_put_var(self%ncid, self%i_wannR_real, real(real(wannR)), &
& start=[1, 1], count=[nbasis, nwann, nR])
NCF_CHECK_MSG(ncerr, "Error when writting WannR_real in wannier netcdf file.")
ncerr = nf90_put_var(self%ncid, self%i_wannR_imag, real(aimag(wannR)), &
& start=[1, 1], count=[nbasis, nwann, nR])
NCF_CHECK_MSG(ncerr, "Error when writting WannR_imag in wannier netcdf file.")
ncerr = nf90_put_var(self%ncid, self%i_HwannR_real, real(real(HwannR)), &
& start=[1, 1], count=[nwann, nwann, nR])
NCF_CHECK_MSG(ncerr, "Error when writting HwannR_real in wannier netcdf file.")
ncerr = nf90_put_var(self%ncid, self%i_HwannR_imag, real(aimag(HwannR)), &
& start=[1, 1], count=[nwann, nwann, nR])
NCF_CHECK_MSG(ncerr, "Error when writting HwannR_imag in wannier netcdf file.")
#else
NETCDF_NOTENABLED_ERROR()
#endif
end subroutine write_wann
subroutine close_file(self)
class(IOwannNC), intent(inout):: self
integer:: ncerr
#if defined HAVE_NETCDF
ncerr = nf90_close(self%ncid)
NCF_CHECK_MSG(ncerr, "Error close wannier netcdf file.")
#else
NETCDF_NOTENABLED_ERROR()
#endif
end subroutine close_file
subroutine write_Amnk(self, nkpt, nband, nwann, kpoints, eigvals, Amnk)
class(IOwannNC), intent(inout):: self
real(dp), intent(in):: kpoints(:, :)
integer, intent(in):: nkpt, nband, nwann
real(dp), intent(in):: eigvals(:,:)
complex(dp), intent(in):: Amnk(:,:, :)
integer:: ncerr
#if defined HAVE_NETCDF
ncerr = nf90_redef(self%ncid)
NCF_CHECK_MSG(ncerr, "Error starting redef in wannier netcdf file")
ncerr = nf90_def_dim(self%ncid, "nkpt", nkpt, self%d_nkpt)
NCF_CHECK_MSG(ncerr, "Error defining nkpt in wannier netcdf file")
ncerr = nf90_def_dim(self%ncid, "nband", nband, self%d_nband)
NCF_CHECK_MSG(ncerr, "Error defining nband in wannier netcdf file")
call ab_define_var(self%ncid, [self%d_ndim, self%d_nkpt], &
& self%i_kpts, NF90_DOUBLE, "kpoints", &
&"KPOINTS" , "dimensionless")
call ab_define_var(self%ncid, [self%d_nband, self%d_nkpt], &
& self%i_eigvals, NF90_DOUBLE, "eigvals", &
&"EIGen VALueS" , "eV")
call ab_define_var(self%ncid, [self%d_nband, self%d_nwann, self%d_nkpt], &
& self%i_Amnk_real, NF90_DOUBLE, "Amnk_real", &
&"The Amnk matrix: the REAL part" , "unitless")
call ab_define_var(self%ncid, [self%d_nband, self%d_nwann, self%d_nkpt], &
& self%i_Amnk_imag, NF90_DOUBLE, "Amnk_imag", &
&"The Amnk matrix: the imaginary part" , "unitless")
ncerr = nf90_enddef(self%ncid)
NCF_CHECK_MSG(ncerr, "Error ending redef in wannier netcdf file")
ncerr = nf90_put_var(self%ncid, self%i_kpts, kpoints, start=[1, 1], count=[3, nkpt])
NCF_CHECK_MSG(ncerr, "Error when writting kpoints in wannier netcdf file.")
ncerr = nf90_put_var(self%ncid, self%i_eigvals, eigvals, start=[1, 1], count=[nband, nkpt])
NCF_CHECK_MSG(ncerr, "Error when writting eigvals in wannier netcdf file.")
ncerr = nf90_put_var(self%ncid, self%i_Amnk_real, real(real(Amnk)), &
& start=[1, 1], count=[nband, nwann, nkpt])
NCF_CHECK_MSG(ncerr, "Error when writting Amnk_real in wannier netcdf file.")
ncerr = nf90_put_var(self%ncid, self%i_Amnk_imag, real(aimag(Amnk)), &
& start=[1, 1], count=[nband, nwann, nkpt])
NCF_CHECK_MSG(ncerr, "Error when writting Amnk_imag in wannier netcdf file.")
#else
NETCDF_NOTENABLED_ERROR()
#endif
end subroutine write_Amnk
subroutine write_atoms(self, natom, cell, numbers, masses, xred, xcart)
class(IOwannNC), intent(inout):: self
integer, intent(in):: natom
integer, intent(in):: numbers(:)
real(dp), intent(in):: cell(:,:), masses(:), xred(:, :), xcart(:,:)
#if defined HAVE_NETCDF
integer:: ncerr
ncerr = nf90_redef(self%ncid)
NCF_CHECK_MSG(ncerr, "Error starting redef in wannier netcdf file")
ncerr = nf90_def_dim(self%ncid, "three", 3, self%d_three)
NCF_CHECK_MSG(ncerr, "Error defining three in wannier netcdf file")
ncerr = nf90_def_dim(self%ncid, "natom", natom, self%d_natom)
NCF_CHECK_MSG(ncerr, "Error defining natom in wannier netcdf file")
!integer:: i_cell, i_numbers, i_masses, i_xred, i_xcart
call ab_define_var(self%ncid, [self%d_three, self%d_three], &
& self%i_cell, NF90_DOUBLE, "atomic_cell", &
&"ATOMic CELL" , "Angstrom")
call ab_define_var(self%ncid, [ self%d_natom], &
& self%i_numbers, NF90_DOUBLE, "atomic_numbers", &
&"ATOMic NUMBERS" , "atomic unit")
call ab_define_var(self%ncid, [ self%d_natom], &
& self%i_masses, NF90_DOUBLE, "atomic_masses", &
&"ATOMic MASSES" , "atomic unit")
call ab_define_var(self%ncid, [self%d_three, self%d_natom], &
& self%i_xred, NF90_DOUBLE, "atomic_xred", &
&"ATOMic structure: Reduced positions" , "dimensionless")
call ab_define_var(self%ncid, [self%d_three, self%d_natom], &
& self%i_xcart, NF90_DOUBLE, "atomic_xcart", &
&"ATOMic structure: CARTesian positions" , "Angstrom")
ncerr = nf90_enddef(self%ncid)
NCF_CHECK_MSG(ncerr, "Error ending redef in wannier netcdf file")
ncerr = nf90_put_var(self%ncid, self%i_cell, cell, start=[1, 1], count=[3, 3])
NCF_CHECK_MSG(ncerr, "Error when writting atomic_cell in wannier netcdf file.")
ncerr = nf90_put_var(self%ncid, self%i_numbers, numbers, start=[1], count=[natom])
NCF_CHECK_MSG(ncerr, "Error when writting atomic_numbers in wannier netcdf file.")
ncerr = nf90_put_var(self%ncid, self%i_masses, masses, start=[1], count=[natom])
NCF_CHECK_MSG(ncerr, "Error when writting atomic_masses in wannier netcdf file.")
ncerr = nf90_put_var(self%ncid, self%i_xred, xred, start=[1, 1], count=[3, natom])
NCF_CHECK_MSG(ncerr, "Error when writting atomic_xred in wannier netcdf file.")
ncerr = nf90_put_var(self%ncid, self%i_xcart, xcart, start=[1, 1], count=[3, natom])
NCF_CHECK_MSG(ncerr, "Error when writting atomic_xred in wannier netcdf file.")
#else
NETCDF_NOTENABLED_ERROR()
ABI_UNUSED(natom)
ABI_UNUSED(cell)
ABI_UNUSED(numbers)
ABI_UNUSED(masses)
ABI_UNUSED(xred)
ABI_UNUSED(xcart)
#endif
end subroutine write_atoms
end module m_wann_netcdf
!!***

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!!****m*ABINIT/m_wannier_builder
!! NAME
!! m_wannier_builder
!!
!! FUNCTION
!! Algorithms for building Wannier functions
!! Methods:
!! SCDM (select columns of density matrix method) and
!! projected wannier function (PWF)
!! COPYRIGHT
!! Copyright (C) 2005-2022 ABINIT group (hexu)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
!!
!! Todolist:
!! - output of Wannier90 format Amn, Mmn, eigenvalue files
!! - output header in netcdf file
!! - allow units in Hamiltonian
!! - projected wannier functions
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
!===============================================================
! SCDM-k
!> @description: Select Column Density matrix method for
! generating Wannier functions.
!===============================================================
module m_wannier_builder
use defs_basis
use m_abicore
use m_errors
use m_io_tools, only : open_file
use m_fstrings, only : ltoa
use m_scdm_math, only: complex_QRCP_piv_only, complex_svd, tpi_im, &
& gaussian, fermi, insertion_sort_double, eigensolver
use m_wann_netcdf, only: IOWannNC
implicit none
public:: WannierBuilder_t
public:: Amn_to_H
private
!===============================================================
! scdmk type:
!> @ description: the class for scdmk method.
!===============================================================
type:: WannierBuilder_t
! Inputs
real(dp), pointer:: evals(:, :) => null() !(iband, ikpt)
complex(dp), pointer:: psi(:, :, :) => null() ! (ibasis, iband, ikpt)
real(dp), allocatable:: kpts(:, :) !(idim, ikpt)
real(dp), allocatable:: kweights(:) !(ikpt)
!real(dp), allocatable:: weight(:, :) !(iband, ikpt)
integer, allocatable:: exclude_bands(:)
integer:: method = 0 ! 1: SCDM-k 2: projected wf
! Disentanglement
integer:: disentangle_func_type ! 1:unity 2: erfc function 3: gauss function
real(dp):: mu, sigma
! Projected Wannier function related
complex(dp), allocatable:: projectors(:, :)
! SCDM related
integer, allocatable:: cols(:)
real(dp), allocatable:: anchor_kpt(:)
integer:: anchor_ikpt
integer, allocatable:: anchor_ibands(:)
logical:: project_to_anchor = .False.
! Output Wannier function and Hamiltonian
integer:: nwann, nkpt, nband, nbasis, nkdim
integer:: dim ! dimension of position
integer:: nR
integer, allocatable:: Rlist(:,:) !(idim, iRpt)
complex(dp), allocatable:: Amnk(:, :, :) !(nband, nwann, nkpt)
complex(dp), allocatable:: Hwannk(:, :, :) !(nwann, nwann, nkpt)
complex(dp), allocatable:: psi_wann_k(:, :, :) !(nbasis, nwann, nkpt)
complex(dp), allocatable:: HwannR(:, :, :) !(nwann, nwann, nR)
complex(dp), allocatable:: wannR(:,:,:) !(nbasis, nwann, nR)
contains
procedure:: initialize
procedure:: finalize
procedure:: get_psi_k
procedure:: get_evals_k
procedure:: run_all
procedure:: find_kpoint
!procedure:: remove_phase
procedure:: auto_find_anchors
procedure:: get_columns
procedure:: get_scdm_Amnk ! Amnk for all kpoints
procedure:: get_projected_Amnk ! Amnk for all kpoints
procedure:: get_Amnk
procedure:: get_weight
procedure:: set_anchor
procedure:: set_disp_projector
procedure:: set_mode_projector
procedure:: get_wannR_and_HwannR
procedure:: select_columns
procedure:: construct_wannier
procedure:: write_Amnk_w90
procedure:: write_Hwann_w90
procedure:: create_ncfile
procedure:: close_ncfile
procedure:: write_wann_netcdf
procedure:: get_wannier_eigen
procedure:: get_wannier_eigen_klist
end type WannierBuilder_t
contains
!===============================================================
!
!> @
!> evals: pointer to eigen values. 2D real matrix. The indices are (iband, ikpt).
!> psi: pointer to wavefunctions. complex matrix. The indices are (ibasis, iband, ikpt)
!> kpts: kpoints. indices: (idim, ikpt)
!> kweights: kweights. indices: (ikpt)
!> nwann: number of Wannier functions to be calcualted.
!> disentangle_func_type: the type of the disentanglement function. 1: unity function. 2. Fermi. 3. Gauss
!> project_to_anchor: whether to multiply the weight function by the projection to the anchor states.
!===============================================================
subroutine initialize(self, evals, psi, kpts, kweights, Rlist, nwann, &
& disentangle_func_type, mu, sigma, exclude_bands, project_to_anchor, method)
class(WannierBuilder_t), intent(inout):: self
integer, intent(in):: nwann
real(dp), intent(in), target:: evals(:, :) !(iband, ikpt)
complex(dp), intent(in), target:: psi(:, :, :) ! (ibasis, iband, ikpt)
real(dp), intent(in):: kpts(:, :) !(idim, ikpt)
real(dp), intent(in):: kweights(:) !(ikpt)
integer, intent(in):: Rlist(:, :) !(idim, iRpt)
integer, optional, intent(in):: disentangle_func_type
real(dp), optional, intent(in):: mu, sigma
integer, optional, intent(in):: exclude_bands(:)
logical, optional, intent(in):: project_to_anchor
integer, intent(in):: method
self%nkdim = size(kpts, 1)
self%nkpt = size(kpts, 2)
self%nbasis = size(psi, 1)
self%nband = size(psi, 2)
self%nwann = nwann
self%method = method
!if (present(psi_phase)) then
! if (psi_phase) then
! ABI_MALLOC(self%psi, (self%nbasis, self%nband, self%nkpt))
! call self%remove_phase(psi)
! else
! self%psi => psi
! end if
!else
! self%psi => psi
!end if
self%psi => psi
self%evals => evals
ABI_MALLOC(self%cols, (self%nwann))
self%cols(:) = 0
ABI_MALLOC(self%kpts, (self%nkdim, self%nkpt))
self%kpts = kpts
ABI_MALLOC(self%kweights, (self%nkpt))
self%kweights = kweights
self%nR = size(Rlist, 2)
ABI_MALLOC(self%Rlist, (self%nkdim, self%nR))
self%Rlist = Rlist
!ABI_MALLOC(self%weight, (self%nband, self%nkpt))
!self%weight(:, :) = 0.0_dp
if (present(disentangle_func_type)) then
self%disentangle_func_type = disentangle_func_type
else
self%disentangle_func_type = 0
end if
if (present(mu)) then
self%mu = mu
else
self%mu = 0
end if
if (present(sigma)) then
self%sigma = sigma
else
self%sigma = sigma
end if
ABI_MALLOC(self%Amnk, (self%nband, self%nwann, self%nkpt))
ABI_MALLOC(self%psi_wann_k, (self%nbasis, self%nwann, self%nkpt))
ABI_MALLOC(self%Hwannk, (self%nwann, self%nwann, self%nkpt))
if (present(exclude_bands)) then
ABI_MALLOC(self%exclude_bands, (size(exclude_bands, 1)))
end if
if (present(project_to_anchor)) self%project_to_anchor = project_to_anchor
end subroutine initialize
subroutine finalize(self)
class(WannierBuilder_t), intent(inout):: self
nullify(self%psi)
nullify(self%evals)
ABI_SFREE(self%cols)
ABI_SFREE(self%kpts)
ABI_SFREE(self%kweights)
ABI_SFREE(self%Amnk)
ABI_SFREE(self%psi_wann_k)
ABI_SFREE(self%Hwannk)
ABI_SFREE(self%Rlist)
ABI_SFREE(self%wannR)
ABI_SFREE(self%HwannR)
ABI_SFREE(self%exclude_bands)
select case (self%method)
case(1)
ABI_SFREE(self%anchor_kpt)
ABI_SFREE(self%anchor_ibands)
ABI_SFREE(self%projectors)
case(2)
ABI_SFREE(self%projectors)
end select
end subroutine finalize
function get_psi_k(self, ikpt) result(psik)
class(WannierBuilder_t), intent(inout):: self
integer, intent(in):: ikpt
complex(dp), pointer:: psik(:, :)
psik => self%psi(:, :, ikpt)
end function get_psi_k
function get_evals_k(self, ikpt) result(ek)
class(WannierBuilder_t), intent(inout):: self
integer, intent(in):: ikpt
real(dp), pointer:: ek(:)
ek => self%evals( :, ikpt)
end function get_evals_k
! automatically set the anchor points using the weight functions.
! The bands with the largest weights are selected as the anchor points.
subroutine auto_find_anchors(self, ianchors)
class(WannierBuilder_t), intent(inout):: self
integer, intent(out):: ianchors(self%nwann)
integer:: i
real(dp):: weights(self%nband)
integer:: order(self%nband)
call self%get_weight(self%anchor_ikpt, self%disentangle_func_type, &
& self%mu, self%sigma, weights, project_to_anchor=.False.)
call insertion_sort_double(weights, order)
do i = 1, self%nwann
ianchors(i)= order(self%nband-i+1)
end do
end subroutine auto_find_anchors
subroutine set_anchor(self, anchor_kpt, anchor_ibands)
!> anchor_kpt: anchor kpoint (optional).
!> anchor_ibands: the indices of mode used as anchor points (optional).
class(WannierBuilder_t), intent(inout):: self
real(dp), intent(in) :: anchor_kpt(:)
integer, optional, intent(in):: anchor_ibands(:)
complex(dp), pointer :: psik(:,:)
character(len = 500):: msg
integer :: i
ABI_MALLOC(self%anchor_ibands, (self%nwann))
ABI_MALLOC(self%anchor_kpt, (size(anchor_kpt)))
ABI_MALLOC(self%projectors, (self%nbasis, self%nwann))
self%anchor_kpt = anchor_kpt
self%anchor_ikpt = self%find_kpoint(anchor_kpt)
if (.not. present(anchor_ibands)) then
call wrtout( std_out, "Anchor points not specified, finding atomatically")
call self%auto_find_anchors( self%anchor_ibands)
else if (.not. size(anchor_ibands) == self%nwann) then
ABI_ERROR("The number of anchor points should be equal to the number of Wannier functions.")
else
self%anchor_ibands = anchor_ibands
end if
write(msg, "(2a)") "Anchor point band indices set to ", trim(ltoa(self%anchor_ibands))
call wrtout([ab_out, std_out], msg )
psik=> self%get_psi_k(self%anchor_ikpt)
do i = 1, self%nwann
self%projectors(:, i)=psik(:, self%anchor_ibands(i))
end do
end subroutine set_anchor
subroutine set_disp_projector(self, id_projectors)
class(WannierBuilder_t), intent(inout):: self
integer, intent(in):: id_projectors(:)
integer:: i
ABI_MALLOC(self%projectors, (self%nbasis, self%nwann))
self%projectors(:,:)=zero
do i = 1, self%nwann
self%projectors(id_projectors(i), i)= cmplx(1.0, 0.0, dp)
end do
end subroutine set_disp_projector
subroutine set_mode_projector(self, kpoint, iband)
class(WannierBuilder_t), intent(inout):: self
real(dp), intent(in):: kpoint(:)
integer:: iband(:)
ABI_UNUSED_A(self)
ABI_UNUSED(kpoint)
ABI_UNUSED(iband)
end subroutine set_mode_projector
subroutine select_columns(self)
class(WannierBuilder_t), intent(inout):: self
integer:: iband
complex(dp):: psi_dagger(self%nband, self%nbasis)
complex(dp):: psi_dagger_copy(self%nband, self%nbasis)
real(dp):: weight(self%nband)
!real(dp), pointer:: evals_anchor(:)
!type(eigensolver):: esolver
character(len = 500):: msg
! find anchor points, by default gamma
self%anchor_ikpt = self%find_kpoint(self%anchor_kpt)
! TODO: add qpt if anchor_ikpt is not found
!
!if (size(self%anchor_ibands) /= 0) then
!
!end if
! calculate weight matrix for each kpoint
call self%get_weight(self%anchor_ikpt, self%disentangle_func_type, self%mu, self%sigma, weight, &
&project_to_anchor = .True.)
! &project_to_anchor = self%project_to_anchor)
! at anchor-kpoint, find cols
! psi: (ibasis, iband)
psi_dagger = transpose(conjg(self%get_psi_k(self%anchor_ikpt)))
do iband = 1, self%nband
psi_dagger(iband, :) = psi_dagger(iband, :)*weight(iband)
end do
psi_dagger_copy(:,:) = psi_dagger(:,:)
call self%get_columns(psi_dagger_copy, self%cols)
write(msg, '(2a) ') 'Columns selected: ', trim(ltoa(self%cols))
call wrtout([ab_out, std_out], msg )
!psi_dagger_copy(:,:) = psi_dagger(:,:)
!! check the eigen values:
!call self%get_Amnk(self%anchor_ikpt, Amn)
!! print the anchor point eigen values:
!evals_anchor => self%get_evals_k(self%anchor_ikpt)
!call Amn_to_H_from_evals(Amn, evals_anchor, &
! & self%nwann, self%nband, Hwann)
!evals = evals_anchor(self%anchor_ibands)
!write(msg, '(2a)') "The eigen values of the anchor points: ", &
! & trim(ltoa(evals))
!call wrtout([ab_out, std_out], msg )
!! calculate the eigen values of the Hwannk at anchor point
!call esolver%run(evals, Hwann)
!write(msg, '(2a)') "The eigen values of Hwann(k_anchor): ", &
! & trim(ltoa(evals))
!call wrtout([ab_out, std_out], msg )
!call esolver%finalize()
end subroutine select_columns
subroutine construct_wannier(self)
class(WannierBuilder_t), intent(inout):: self
integer:: ikpt
complex(dp), pointer:: p(:, :)
!real(dp):: weight(self%nband)
!complex(dp):: tmp(self%nwann, self%nwann)
!real(dp):: evals(self%nwann)
!type(eigensolver):: esolver
if(self%method == 1)then
call self%select_columns()
end if
! For each kpoint, calculate Amn matrix, wannier function, and Hk at k
do ikpt = 1, self%nkpt
!Amnk (nband, nwann, nkpt)
p => self%get_psi_k(ikpt)
call self%get_Amnk(ikpt, self%Amnk(:, :, ikpt))
! psik*Amnk
self%psi_wann_k(:, :, ikpt) = matmul(p, self%Amnk(:, :, ikpt))
call Amn_to_H_from_evals(self%Amnk(:, :, ikpt), self%get_evals_k(ikpt), &
self%nwann, self%nband, self%Hwannk(:, :, ikpt))
!tmp = self%Hwannk(:,:,ikpt)
!call esolver%run(evals, tmp)
!call esolver%finalize()
!print *, "ev1:", self%get_evals_k(ikpt)
! print *, "ev2:",evals
end do
! Fourier transform of wannier function to real space
call self%get_wannR_and_HwannR(self%Rlist)
end subroutine construct_wannier
subroutine run_all(self, ncfilename, Amnkfilename)
class(WannierBuilder_t), intent(inout):: self
character(*), intent(in):: ncfilename
character(*), intent(in):: Amnkfilename
type(IOWannNC):: ncfile
call self%construct_wannier()
call self%create_ncfile(ncfilename, ncfile)
call self%write_wann_netcdf( ncfile, &
&wannR_unit='dimensionless', HwannR_unit='eV')
call self%close_ncfile(ncfile)
call self%write_Amnk_w90(trim(Amnkfilename))
end subroutine run_all
!subroutine remove_phase(self, psip)
! class(WannierBuilder_t), intent(inout):: self
! complex(dp), intent(in):: psip(:, :, :) ! (ibasis, iband, ikpt)
! !complex(dp), intent(out):: psi(:,:,:) ! (ibasis, iband, ikpt)
! integer:: ikpt, ibasis
! complex(dp):: phase
! do ikpt = 1, self%nkpt
! do ibasis = 1, self%nbasis
! phase = exp(-tpi_im*dot_product(self%kpts(:, ikpt), self%positions_red(:, ibasis)))
! self%psi(ibasis, :, ikpt) = psip(ibasis, :, ikpt)*phase
! end do
! end do
!end subroutine remove_phase
!===============================================================
! Find one kpoint in a list of kpoints.
!> @
!===============================================================
function find_kpoint(self, kpoint) result(ik)
class(WannierBuilder_t), intent(inout):: self
real(dp), intent(in):: kpoint(:)
integer:: ik, nk
integer:: i
real(dp):: a(size(self%kpts, 2))
nk = size(self%kpts, 2)
! should transfer back to 1st BZ?
do i = 1, nk
a(i) = sum((self%kpts(:, i) - kpoint)**2)
end do
ik = minloc(a, dim = 1)
if (a(ik) > 0.001) then
ABI_ERROR("Error in finding kpoint from kpoint list. ")
end if
end function find_kpoint
!===============================================================
! Calculate the weight function for each mode described by iband and ikpt
! The
!> @
!===============================================================
subroutine get_weight(self, ikpt, disentanglement, mu, sigma, weight, project_to_anchor)
class(WannierBuilder_t), intent(inout):: self
integer, intent(in):: ikpt, disentanglement
real(dp), intent(in):: mu, sigma
real(dp), intent(inout):: weight(self%nband)
logical, intent(in):: project_to_anchor
integer:: iband, ianchor
real(dp):: proj
complex(dp):: p
real(dp), pointer:: ek(:)
complex(dp), pointer:: psik(:,:)
ek => self%get_evals_k(ikpt)
select case (disentanglement)
case (1)
weight(:) = 1.0
case (2)
do iband = 1, self%nband
weight(iband) = fermi(ek(iband), mu, sigma)
end do
case (3)
do iband = 1, self%nband
weight(iband) = gaussian(ek(iband), mu, sigma)
end do
case default
ABI_ERROR("The disentanglement function type can only be 1:unity, 2: fermi, 3: gaussian")
end select
! weight_mk *=\sum_anchor < psi_anchor | psi mk>
if( project_to_anchor) then
if (size(self%anchor_ibands) /= 0) then
psik=>self%get_psi_k(ikpt)
do iband = 1, self%nband
proj = 0.0_dp
do ianchor = 1, size(self%anchor_ibands)
p = dot_product(self%projectors(:, ianchor), psik(:, iband))
proj = proj+real(conjg(p)*p)
end do
weight(iband) = weight(iband)*proj
end do
end if
end if
end subroutine get_weight
subroutine get_columns(self, psi_dagger, cols)
class(WannierBuilder_t), intent(inout):: self
complex(dp), intent(in):: psi_dagger(:, :)
integer:: piv(size(psi_dagger, 2))
integer, intent(inout):: cols(self%nwann)
call complex_QRCP_piv_only(psi_dagger, piv)
cols = piv(:self%nwann)
end subroutine get_columns
subroutine get_Amnk(self, ikpt, Amnk)
class(WannierBuilder_t), intent(inout):: self
integer, intent(in):: ikpt
complex(dp), intent(inout):: Amnk(self%nband, self%nwann)
if(self%method == 1) then
call self%get_scdm_Amnk(ikpt, Amnk)
else if(self%method == 2) then
call self%get_projected_Amnk(ikpt, Amnk)
end if
end subroutine get_Amnk
subroutine get_scdm_Amnk(self, ikpt, Amnk)
class(WannierBuilder_t), intent(inout):: self
integer, intent(in):: ikpt
complex(dp):: psi_dagger(self%nband, self%nbasis)
complex(dp), intent(inout):: Amnk(self%nband, self%nwann)
real(dp):: weight(self%nband)
complex(dp):: U(self%nband, self%nwann), VT(self%nwann, self%nwann)
real(dp):: S(self%nband)
!real(dp):: weights(self%nband)
integer:: iband
complex(dp), pointer:: p(:, :)
call self%get_weight(ikpt, self%disentangle_func_type, self%mu, self%sigma, weight, &
&project_to_anchor = self%project_to_anchor)
p => self%get_psi_k(ikpt)
do iband = 1, self%nband
psi_dagger(iband, :) = conjg(p(:, iband)) *weight(iband)
end do
! orthogonalize selected columns
call complex_svd(psi_dagger(:, self%cols), U, S, VT, 'S')
Amnk(:, :) = matmul(U, VT)
end subroutine get_scdm_Amnk
subroutine get_projected_Amnk(self, ikpt, Amnk)
class(WannierBuilder_t), intent(inout):: self
integer, intent(in):: ikpt
complex(dp), intent(inout):: Amnk(self%nband, self%nwann)
complex(dp):: U(self%nband, self%nwann), VT(self%nwann, self%nwann)
real(dp):: S(self%nband), weights(self%nband)
integer:: iband, iwann
complex(dp), pointer:: psi(:, :)
psi => self%get_psi_k(ikpt)
call self%get_weight(ikpt, self%disentangle_func_type, &
& self%mu, self%sigma, weights, project_to_anchor=.False.)
! <proj||psi> * weight
do iband = 1, self%nband
do iwann = 1, self%nwann
!Amnk(iband, iwann)= dot_product(conjg(self%projectors(:, iwann)), psi(:, iband )) * weights(iband)
!Amnk(iband, iwann)= dot_product(self%projectors(:, iwann), conjg(psi(:, iband ))) * weights(iband)
Amnk(iband, iwann)= dot_product(self%projectors(:, iwann), psi(:, iband )) * weights(iband)
end do
end do
call complex_svd(Amnk, U, S, VT, 'S')
Amnk(:, :) = matmul(U, VT)
end subroutine get_projected_Amnk
subroutine get_wannR_and_HwannR(self, Rlist)
class(WannierBuilder_t), intent(inout):: self
integer, intent(in):: Rlist(:, :)
!complex(dp), intent(out):: HR(self%nwann, self%nwann, size(Rlist, 2))
!-- H(R)= \sum_k H(k) * exp(i2pi k.R)
integer:: ik, iR, nR
complex(dp):: factor
nR = size(Rlist, 2)
ABI_MALLOC(self%HwannR, (self%nwann, self%nwann, nR))
ABI_MALLOC(self%WannR, (self%nbasis, self%nwann, nR))
self%HwannR(:, :, :) = cmplx(0.0, 0.0, dp)
self%wannR(:, :, :) = cmplx(0.0, 0.0, dp)
do ik = 1, self%nkpt
do iR = 1, nR
factor = exp(-tpi_Im*dot_product(self%kpts(:, ik), Rlist(:, iR))) * self%kweights(ik)
self%HwannR(:, :, iR) = self%HwannR(:,:, iR) + self%Hwannk(:, :, ik)*factor
self%wannR(:, :, iR) = self%wannR(:,:, iR) + self%psi_wann_k(:, :, ik)*factor
end do
end do
end subroutine get_wannR_and_HwannR
subroutine Amn_to_H_from_evals(Amn, evals, nwann, nband, Hwann)
integer, intent(in):: nwann, nband
complex(dp), intent(in):: Amn(nband, nwann)
real(dp), intent(in):: evals(nband)
complex(dp), intent(inout):: Hwann(nwann, nwann)
integer:: i
complex(dp):: tmp(nwann, nband)
! A\dagger E
do i = 1, nband
tmp(:, i) = conjg(Amn(i, :))*evals(i)
end do
! Hwann = A\dagger @ E @ A
Hwann = matmul(tmp, Amn)
end subroutine Amn_to_H_from_evals
subroutine Amn_to_H(Amn, psi, H0, nbasis, nwann, Hwann)
! Hwann = psi\dagger A
complex(dp), intent(in):: Amn(:, :), psi(:, :), H0(:, :)
complex(dp), intent(inout):: Hwann(:, :)
integer, intent(in):: nbasis, nwann
complex(dp):: tmp(nbasis, nwann)
!Hwann = A_dagger@psi_dagger@H0@psi@A
tmp(:, :) = matmul(psi, Amn)
Hwann = matmul(matmul(transpose(conjg(tmp)), H0), tmp)
end subroutine Amn_to_H
subroutine write_Amnk_w90(self, fname)
! write to Amnk file
class(WannierBuilder_t), intent(inout):: self
character(len=*), intent(in):: fname
integer:: iwann, iband, ikpt, locibnd
integer:: iun_amn
character(len=500):: msg
if (open_file(trim(fname)//".amn", msg, newunit=iun_amn, &
& form="formatted", status="unknown", action="write") /= 0) then
ABI_ERROR(msg)
end if
!IF (wan_mode=='standalone') THEN
! iun_amn = find_free_unit()
! IF (ionode) OPEN (unit = iun_amn, file = trim(seedname)//".amn",form='formatted')
!ENDIF
!TODO: re-enable this.
!WRITE(stdout, '(a, i8)') ' AMN: iknum = ',iknum
!
!IF (wan_mode=='standalone') THEN
! CALL date_and_tim( cdate, ctime )
! header='Created on '//cdate//' at '//ctime//' with SCDM '
! IF (ionode) THEN
! WRITE (iun_amn, *) header
! WRITE (iun_amn, '(3i8, xxx, 2f10.6)') numbands, iknum, n_wannier, scdm_mu, scdm_sigma
! ENDIF
!ENDIF
do ikpt = 1, self%nkpt
do iwann = 1, self%nwann
locibnd = 0
do iband = 1, self%nband
!IF (excluded_band(iband)) CYCLE
locibnd = locibnd+1
WRITE (iun_amn, '(3i5, 2f18.12)') locibnd, iwann, ikpt, &
& REAL(self%Amnk(locibnd, iwann, ikpt)), &
& AIMAG(self%Amnk(locibnd, iwann, ikpt))
end do
end do
end do
close (iun_amn)
end subroutine write_Amnk_w90
subroutine write_Hwann_w90(self, HR, Rlist, fname)
class(WannierBuilder_t), intent(inout):: self
complex(dp), intent(in):: HR(:, :, :)
integer, intent(in):: Rlist(:, :)
character(len=*), intent(in):: fname
integer:: iR, ifile, iwann1, iwann2
character(len=500):: msg
if (open_file(trim(fname)//".hr", msg, newunit=ifile, &
& form="formatted", status="unknown", action="write") /= 0) then
ABI_ERROR(msg)
end if
do iR = 1, size(Rlist, 2)
WRITE (ifile, '(3i5)') Rlist(:, iR)
do iwann1 = 1, self%nwann
do iwann2 = 1, self%nwann
WRITE (ifile, '(f18.12)') HR(iwann1, iwann2, iR)
end do
end do
end do
close (ifile)
end subroutine write_Hwann_w90
subroutine create_ncfile(self, fname, ncfile)
class(WannierBuilder_t), intent(inout):: self
type(IOWannNC):: ncfile
character(len=*), intent(in):: fname
ABI_UNUSED_A(self)
call ncfile%initialize(filename = fname)
end subroutine create_ncfile
subroutine close_ncfile(self, ncfile)
class(WannierBuilder_t), intent(inout):: self
type(IOWannNC):: ncfile
ABI_UNUSED_A(self)
call ncfile%close_file()
end subroutine close_ncfile
subroutine write_wann_netcdf(self, ncfile, wannR_unit, HwannR_unit)
class(WannierBuilder_t), intent(inout):: self
character(*), intent(in):: HwannR_unit, wannR_unit
type(IOWannNC), intent(inout):: ncfile
call ncfile%write_wann( nR = self%nR, ndim = self%nkdim, &
& nwann = self%nwann, nbasis = self%nbasis, Rlist = self%Rlist, &
& wannR = self%wannR, HwannR = self%HwannR, &
& wannR_unit = wannR_unit, HwannR_unit = HwannR_unit)
call ncfile%write_Amnk(nkpt = self%nkpt, nband = self%nband, nwann = self%nwann, &
& kpoints = self%kpts, eigvals = self%evals, Amnk = self%Amnk)
end subroutine write_wann_netcdf
subroutine get_wannier_eigen(self, kpoint, evals, evecs)
class(WannierBuilder_t), intent(inout):: self
real(dp), intent(in) :: kpoint(3)
real(dp), intent(inout) :: evals(self%nwann)
complex(dp), optional, intent(inout) :: evecs(self%nwann, self%nwann)
complex(dp) :: Hk(self%nwann, self%nwann), phase
type(eigensolver):: esolver
integer :: iR
Hk(:,:)=0.0_dp
do iR=1, self%nR
phase = exp(tpi_im * dot_product(kpoint, self%Rlist(:, iR)))
Hk = Hk + self%HwannR(:, :, iR) * phase
end do
call esolver%run(evals, Hk)
! Hk is overwritten as evecs
if (present(evecs)) then
evecs=Hk
end if
call esolver%finalize()
end subroutine get_wannier_eigen
subroutine get_wannier_eigen_klist(self, kpoints, nk, evals_nk, evecs_nk)
class(WannierBuilder_t), intent(inout):: self
integer, intent(in) :: nk
real(dp), intent(in) :: kpoints(3, nk)
real(dp), intent(inout) :: evals_nk(self%nwann, nk)
complex(dp), optional, intent(inout) :: evecs_nk(self%nwann, self%nwann, nk)
integer :: ik
do ik =1, nk
if (present(evecs_nk)) then
call self%get_wannier_eigen(kpoints(:, ik), &
& evals_nk(:, ik), evecs_nk(:,:, ik))
else
call self%get_wannier_eigen(kpoints(:, ik), evals_nk(:, ik))
end if
end do
end subroutine get_wannier_eigen_klist
end module m_wannier_builder
!!***

5
src/72_response/abinit.src
View File

@ -36,10 +36,11 @@ sources = [
"m_dvdb.F90",
"m_efmas.F90",
"m_eig2d.F90",
"m_rf2.F90",
"m_orbmag.F90",
"m_paral_pert.F90",
"m_strain.F90",
"m_rf2.F90",
"m_rf2_init.F90",
"m_strain.F90",
]
# IMPORTANT : please use the alphabetic order in the previous list. Do NOT add the new routine names at the end of the list.
# This is important to avoid numerous conflicts at merge time. Thank you very much. Xavier.

56
src/72_response/m_dfpt_nstwf.F90
View File

@ -40,6 +40,7 @@ module m_dfpt_nstwf
use defs_abitypes, only : MPI_type
use m_time, only : timab
use m_io_tools, only : file_exists
use m_fourier_interpol, only : transgrid
use m_geometry, only : stresssym
use m_dynmat, only : dfpt_sygra
use m_mpinfo, only : destroy_mpi_enreg, initmpi_seq, proc_distrb_cycle, proc_distrb_band, proc_distrb_nband
@ -80,6 +81,7 @@ module m_dfpt_nstwf
public :: dfpt_nstpaw
public :: dfpt_nstwf
public :: gaugetransfo
!!***
contains
@ -188,11 +190,13 @@ contains
!! usepaw= 0 for non paw calculation; =1 for paw calculation
!! usexcnhat= -PAW only- flag controling use of compensation density in Vxc
!! useylmgr1= 1 if ylmgr1 array is allocated
!! vectornd(with_vectornd*nfftf,3)=nuclear dipole moment vector potential
!! vhartr1(cplex*nfft)=1-order Hartree potential
!! vpsp1(cplex*nfftf)=first-order derivative of the ionic potential
!! vtrial(nfftf,nspden)=GS potential (Hartree).
!! vtrial1(cplex*nfftf,nspden)= RF 1st-order potential (Hartree).
!! vxc(nfftf,nspden)=XC GS potential
!! with_vectornd = 1 if vectornd allocated
!! wtk_rbz(nkpt_rbz)=weight assigned to each k point in the reduced BZ
!! xccc3d1(cplex*n3xccc)=3D change in core charge density, see n3xccc
!! xred(3,natom)=reduced dimensionless atomic coordinates
@ -228,15 +232,15 @@ subroutine dfpt_nstpaw(blkflg,cg,cgq,cg1,cplex,cprj,cprjq,docckqde,doccde_rbz,dt
& nkpt_rbz,nkxc,npwarr,npwar1,nspden,nspinor,nsppol,nsym1,n3xccc,occkq,occ_rbz,&
& paw_an,paw_an1,paw_ij,paw_ij1,pawang,pawang1,pawfgr,pawfgrtab,pawrad,pawrhoij,&
& pawrhoij1,pawtab,phnons1,ph1d,ph1df,psps,rhog,rhor,rhor1,rmet,rprimd,symaf1,symrc1,symrl1,tnons1,&
& ucvol,usecprj,usepaw,usexcnhat,useylmgr1,vhartr1,vpsp1,vtrial,vtrial1,vxc,&
& wtk_rbz,xccc3d1,xred,ylm,ylm1,ylmgr1)
& ucvol,usecprj,usepaw,usexcnhat,useylmgr1,vectornd,vhartr1,vpsp1,vtrial,vtrial1,vxc,&
& with_vectornd,wtk_rbz,xccc3d1,xred,ylm,ylm1,ylmgr1)
!Arguments -------------------------------
!scalars
integer,intent(in) :: cplex,idir,ipert,mgfftf,mkmem,mkqmem,mk1mem,mpert,mpw,mpw1
integer,intent(in) :: ncpgr,nfftf,nkpt_rbz,nkxc,nspden,nspinor,nsppol,nsym1
integer,intent(in) :: n3xccc,usecprj,usepaw,usexcnhat,useylmgr1
integer,intent(in) :: mband_mem_rbz
integer,intent(in) :: mband_mem_rbz,with_vectornd
real(dp),intent(in) :: gsqcut,ucvol
real(dp),intent(out) :: eovl1
type(datafiles_type),intent(in) :: dtfil
@ -276,6 +280,7 @@ subroutine dfpt_nstpaw(blkflg,cg,cgq,cg1,cplex,cprj,cprjq,docckqde,doccde_rbz,dt
real(dp),target,intent(in) :: vpsp1(cplex*nfftf),vtrial(nfftf,nspden),xccc3d1(cplex*n3xccc)
real(dp),intent(inout) :: d2nl(2,3,mpert,3,mpert)
real(dp),intent(inout) :: d2lo(2,3,mpert,3,mpert),d2ovl(2,3,mpert,3,mpert*usepaw)
real(dp),intent(inout) :: vectornd(with_vectornd*nfftf,3)
type(pawcprj_type),intent(in) :: cprj(dtset%natom,nspinor*mband_mem_rbz*mkmem*nsppol*usecprj)
type(pawcprj_type),intent(in) :: cprjq(dtset%natom,nspinor*mband_mem_rbz*mkqmem*nsppol*usecprj)
type(paw_an_type),intent(in) :: paw_an(:)
@ -297,14 +302,14 @@ subroutine dfpt_nstpaw(blkflg,cg,cgq,cg1,cplex,cprj,cprjq,docckqde,doccde_rbz,dt
integer :: ierr,ii,ikg,ikg1,ikpt,ikpt_me,ilmn,iorder_cprj,ipert1
integer :: ispden,isppol,istwf_k,istr,istr1,itypat,jband,jj,kdir1,kpert1,master,mcgq,mcprjq
integer :: mdir1,me,mpert1,my_natom,my_comm_atom,my_nsppol,nband_k,nband_kocc,need_ylmgr1
integer :: nfftot,nkpg,nkpg1,nkpt_me,npw_,npw_k,npw1_k,nspden_rhoij
integer :: nddir,nfftot,nkpg,nkpg1,nkpt_me,npw_,npw_k,npw1_k,nspden_rhoij
integer :: nvh1,nvxc1,nzlmopt_ipert,nzlmopt_ipert1,optlocal,optnl
integer :: option,opt_gvnlx1,qphase_rhoij,sij_opt,spaceworld,usevnl,wfcorr,ik_ddk
integer :: nband_me, iband_me, jband_me, iband_
integer :: do_scprod, do_bcast
integer :: startband, endband
real(dp) :: arg,doti,dotr,dot1i,dot1r,dot2i,dot2r,dot3i,dot3r,elfd_fact,invocc,lambda,wtk_k
logical :: force_recompute,has_dcwf,has_dcwf2,has_drho,has_ddk_file
logical :: force_recompute,has_dcwf,has_dcwf2,has_drho,has_ddk_file,has_vectornd
logical :: is_metal,is_metal_or_qne0,need_ddk_file,need_pawij10
logical :: need_wfk,need_wf1,nmxc,paral_atom,qne0,t_exist
character(len=500) :: msg
@ -317,9 +322,9 @@ subroutine dfpt_nstpaw(blkflg,cg,cgq,cg1,cplex,cprj,cprjq,docckqde,doccde_rbz,dt
integer,allocatable :: bands_treated_now(:),band_procs(:)
integer,allocatable :: jpert1(:),jdir1(:),kg1_k(:,:),kg_k(:,:)
integer,pointer :: my_atmtab(:)
real(dp) :: dum1(1,1),dum2(1,1),dum3(1,1),epawnst(2),kpoint(3),kpq(3)
real(dp) :: dum1(1,1),dum2(1,1),dum3(1,1),epawnst(2),kpoint(3),kpq(3),rhodum(1)
real(dp) :: sumelfd(2),symfact(3),tsec(2),ylmgr_dum(1,3,1)
real(dp),allocatable :: buffer(:),ch1c(:,:,:,:),cs1c(:,:,:,:)
real(dp),allocatable :: buffer(:),cgrvtrial(:,:),ch1c(:,:,:,:),cs1c(:,:,:,:)
real(dp),allocatable :: ch1c_tmp(:,:)
real(dp),allocatable :: cs1c_tmp(:,:)
real(dp),allocatable :: cwave0(:,:),cwavef(:,:),dcwavef(:,:)
@ -334,6 +339,7 @@ subroutine dfpt_nstpaw(blkflg,cg,cgq,cg1,cplex,cprj,cprjq,docckqde,doccde_rbz,dt
real(dp),allocatable :: gh1(:,:),gs1(:,:),gvnlx1(:,:),kinpw1(:),kpg_k(:,:),kpg1_k(:,:)
real(dp),allocatable :: gvnlx1_tmp(:,:)
real(dp),allocatable :: occ_k(:),occ_kq(:),ph3d(:,:,:),ph3d1(:,:,:),rhotmp(:,:),rocceig(:,:)
real(dp),allocatable :: vectornd_pac(:,:,:,:,:),vectornd_pac_idir(:,:,:,:)
real(dp),allocatable :: ylm_k(:,:),ylm1_k(:,:),ylmgr1_k(:,:,:),vtmp1(:,:),vxc10(:,:)
real(dp),allocatable,target :: work(:,:,:),e1kb_work(:,:,:,:)
real(dp),pointer :: e1kbfr(:,:,:,:,:),e1kb_ptr(:,:,:,:)
@ -525,6 +531,12 @@ subroutine dfpt_nstpaw(blkflg,cg,cgq,cg1,cplex,cprj,cprjq,docckqde,doccde_rbz,dt
& paw_ij=paw_ij,mpi_atmtab=my_atmtab,comm_atom=my_comm_atom,mpi_spintab=mpi_enreg%my_isppoltab,&
& usecprj=usecprj,nucdipmom=dtset%nucdipmom,use_gpu_cuda=dtset%use_gpu_cuda)
has_vectornd = (with_vectornd .EQ. 1)
if(has_vectornd) then
ABI_MALLOC(vectornd_pac,(dtset%ngfft(4),dtset%ngfft(5),dtset%ngfft(6),gs_hamkq%nvloc,3))
ABI_MALLOC(vectornd_pac_idir,(dtset%ngfft(4),dtset%ngfft(5),dtset%ngfft(6),gs_hamkq%nvloc))
end if
!Variables common to all perturbations
arg=maxval(occ_rbz)-minval(occ_rbz)
qne0=(dtset%qptn(1)**2+dtset%qptn(2)**2+dtset%qptn(3)**2>=tol14)
@ -829,6 +841,24 @@ subroutine dfpt_nstpaw(blkflg,cg,cgq,cg1,cplex,cprj,cprjq,docckqde,doccde_rbz,dt
if (ii>0) e1kbfr => e1kbfr_spin(:,:,:,:,:,ii)
end if
! if vectornd is present, set it up for addition to gs_hamkq and rf_hamkq.
! Note that it must be done for the three Cartesian directions. Also, the following
! code assumes explicitly and implicitly that nvloc = 1. This should eventually be generalized.
if(has_vectornd) then
do nddir = 1, 3
ABI_MALLOC(cgrvtrial,(dtset%nfft,dtset%nspden))
call transgrid(1,mpi_enreg,dtset%nspden,-1,0,0,dtset%paral_kgb,pawfgr,&
& rhodum,rhodum,cgrvtrial,vectornd(:,nddir))
call fftpac(isppol,mpi_enreg,dtset%nspden,dtset%ngfft(1),dtset%ngfft(2),dtset%ngfft(3),&
& dtset%ngfft(4),dtset%ngfft(5),dtset%ngfft(6),dtset%ngfft,&
& cgrvtrial,vectornd_pac(:,:,:,1,nddir),2)
ABI_FREE(cgrvtrial)
end do
call gs_hamkq%load_spin(isppol, vectornd=vectornd_pac)
vectornd_pac_idir(:,:,:,:)=vectornd_pac(:,:,:,:,idir)
call rf_hamkq%load_spin(isppol, vectornd=vectornd_pac_idir)
end if
! Initialize accumulation of density
if (has_drho) drhoaug1(:,:,:,:)=zero
@ -1577,6 +1607,9 @@ subroutine dfpt_nstpaw(blkflg,cg,cgq,cg1,cplex,cprj,cprjq,docckqde,doccde_rbz,dt
! Free memory used for this type of perturbation
call rf_hamkq%free()
if (has_vectornd) then
ABI_FREE(vectornd_pac_idir)
end if
if (has_drho) then
ABI_FREE(drhoaug1)
end if
@ -1712,6 +1745,9 @@ subroutine dfpt_nstpaw(blkflg,cg,cgq,cg1,cplex,cprj,cprjq,docckqde,doccde_rbz,dt
ABI_FREE(cs1c_tmp)
end if
call gs_hamkq%free()
if (has_vectornd) then
ABI_FREE(vectornd_pac)
end if
!In case of parallelism, sum over processors
if (xmpi_paral==1)then
@ -2394,7 +2430,7 @@ subroutine dfpt_nstwf(cg,cg1,ddkfil,dtset,d2bbb_k,d2nl_k,eig_k,eig1_k,gs_hamkq,&
DBG_EXIT("COLL")
contains
end subroutine dfpt_nstwf
!!***
!!****f* ABINIT/gaugetransfo
@ -2453,7 +2489,7 @@ subroutine gaugetransfo(cg_k,cwavef,cwavef_d,comm,distrb_cycle,eig_k,eig1_k,iban
!Local variables-------------------------------
!tolerance for non degenerated levels
!scalars
integer :: jband,jband_me
integer :: ierr, jband,jband_me
real(dp),parameter :: etol=1.0d-3
!arrays
real(dp) :: cwave0(2,npw1_k*nspinor),eig1(2)
@ -2489,8 +2525,6 @@ subroutine gaugetransfo(cg_k,cwavef,cwavef_d,comm,distrb_cycle,eig_k,eig1_k,iban
end subroutine gaugetransfo
!!***
end subroutine dfpt_nstwf
!!***
end module m_dfpt_nstwf
!!***

90
src/72_response/m_dfpt_scfcv.F90
View File

@ -1386,8 +1386,8 @@ subroutine dfpt_scfcv(atindx,blkflg,cg,cgq,cg1,cg1_active,cplex,cprj,cprjq,cpus,
& nfftf,ngfftf,nhat,nhat1,nkpt_rbz,nkxc,npwarr,npwar1,nspden,dtset%nspinor,dtset%nsppol,&
& nsym1,n3xccc,occkq,occ_rbz,paw_an,paw_an1,paw_ij,paw_ij1,pawang,pawang1,pawfgr,pawfgrtab,pawrad,&
& pawrhoij,pawrhoij1,pawtab,phnons1,ph1d,ph1df,psps,rhog,rhor,rhor1,rmet,rprimd,symaf1,symrc1,&
& symrl1,tnons1,ucvol,usecprj,psps%usepaw,usexcnhat,useylmgr1,vhartr1,vpsp1,vtrial,vtrial1,vxc,wtk_rbz,&
& xccc3d1,xred,ylm,ylm1,ylmgr1)
& symrl1,tnons1,ucvol,usecprj,psps%usepaw,usexcnhat,useylmgr1,vectornd,vhartr1,vpsp1,vtrial,vtrial1,vxc,&
& with_vectornd,wtk_rbz,xccc3d1,xred,ylm,ylm1,ylmgr1)
else
if (dtset%nspden==4) then
call dfpt_nstdy(atindx,blkflg,cg,cg1,cplex,dtfil,dtset,d2bbb,d2lo,d2nl,eigen0,eigen1,gmet,&
@ -1489,16 +1489,44 @@ subroutine dfpt_scfcv(atindx,blkflg,cg,cgq,cg1,cg1_active,cplex,cprj,cprjq,cpus,
ngfftf,cplex,nfftf,dtset%nspden,rhor1,mpi_enreg)
end if
! first order potentials are always written because the eph code requires them
! the files are small (much much smaller that 1WFK, actually we should avoid writing 1WFK)
rdwrpaw=0
call appdig(pertcase,dtfil%fnameabo_pot,fi1o)
! TODO: should we write pawrhoij1 or pawrhoij. Note that ioarr writes hdr%pawrhoij
call fftdatar_write_from_hdr("first_order_potential",fi1o,dtset%iomode,hdr,&
ngfftf,cplex,nfftf,dtset%nspden,vtrial1,mpi_enreg)
! Write first order potentials (needed by EPH)
! In DFPT, prtpot is automatically set to 1 unless the user set it to 0 explictly in the input
! See invars2
! (actually we should avoid writing 1WFK)
if (dtset%prtpot > 0) then
rdwrpaw=0
call appdig(pertcase,dtfil%fnameabo_pot,fi1o)
! TODO: should we write pawrhoij1 or pawrhoij. Note that ioarr writes hdr%pawrhoij
call fftdatar_write_from_hdr("first_order_potential",fi1o,dtset%iomode,hdr,&
ngfftf,cplex,nfftf,dtset%nspden,vtrial1,mpi_enreg)
! output files for perturbed potential components: vhartr1,vpsp1,vxc
! NB: only 1 spin for these
! Add rhog1(G=0) to file
! This part is obsolete. I keep it just to maintain compatibility with the fileformat.
if (mpi_enreg%me_g0 == 1) then
if (dtset%iomode == IO_MODE_ETSF) then
#ifdef HAVE_NETCDF
NCF_CHECK(nctk_open_modify(ncid, nctk_ncify(fi1o), xmpi_comm_self))
ncerr = nctk_def_one_array(ncid, nctkarr_t('rhog1_g0', "dp", "two"), varid=varid)
NCF_CHECK(ncerr)
NCF_CHECK(nctk_set_datamode(ncid))
NCF_CHECK(nf90_put_var(ncid, varid, rhog1(:,1)))
NCF_CHECK(nf90_close(ncid))
#endif
else
! Handle Fortran files.
if (open_file(fi1o, msg, newunit=ncid, form='unformatted', status='old', action="readwrite") /= 0) then
ABI_ERROR(msg)
end if
if (fort_denpot_skip(ncid, msg) /= 0) ABI_ERROR(msg)
write(ncid) rhog1(:,1)
close(ncid)
end if
end if
end if
! output files for perturbed potential components: vhartr1,vpsp1,vxc
! NB: only 1 spin for these
if (dtset%prtvha > 0) then
rdwrpaw=0
ABI_MALLOC(vhartr1_tmp, (cplex*nfftf, dtset%nspden))
@ -1511,15 +1539,14 @@ subroutine dfpt_scfcv(atindx,blkflg,cg,cgq,cg1,cg1_active,cplex,cprj,cprjq,cpus,
ABI_FREE(vhartr1_tmp)
end if
! vpsp1 needs to be copied to a temp array - intent(inout) in fftdatar_write_from_hdr though I do not know why
! if (dtset%prtvpsp > 0) then
! rdwrpaw=0
! call appdig(pertcase,dtfil%fnameabo_vpsp,fi1o)
! ! TODO: should we write pawrhoij1 or pawrhoij. Note that ioarr writes hdr%pawrhoij
! call fftdatar_write_from_hdr("first_order_vpsp",fi1o,dtset%iomode,hdr,&
! ngfftf,cplex,nfftf,1,vpsp1,mpi_enreg)
! end if
! vpsp1 needs to be copied to a temp array - intent(inout) in fftdatar_write_from_hdr though I do not know why
! if (dtset%prtvpsp > 0) then
! rdwrpaw=0
! call appdig(pertcase,dtfil%fnameabo_vpsp,fi1o)
! ! TODO: should we write pawrhoij1 or pawrhoij. Note that ioarr writes hdr%pawrhoij
! call fftdatar_write_from_hdr("first_order_vpsp",fi1o,dtset%iomode,hdr,&
! ngfftf,cplex,nfftf,1,vpsp1,mpi_enreg)
! end if
if (dtset%prtvxc > 0) then
rdwrpaw=0
@ -1529,29 +1556,6 @@ subroutine dfpt_scfcv(atindx,blkflg,cg,cgq,cg1,cg1_active,cplex,cprj,cprjq,cpus,
ngfftf,cplex,nfftf,dtset%nspden,vxc1,mpi_enreg)
end if
! Add rhog1(G=0) to file
if (mpi_enreg%me_g0 == 1) then
if (dtset%iomode == IO_MODE_ETSF) then
#ifdef HAVE_NETCDF
NCF_CHECK(nctk_open_modify(ncid, nctk_ncify(fi1o), xmpi_comm_self))
ncerr = nctk_def_one_array(ncid, nctkarr_t('rhog1_g0', "dp", "two"), varid=varid)
NCF_CHECK(ncerr)
NCF_CHECK(nctk_set_datamode(ncid))
NCF_CHECK(nf90_put_var(ncid, varid, rhog1(:,1)))
NCF_CHECK(nf90_close(ncid))
#endif
else
! Handle Fortran files.
if (open_file(fi1o, msg, newunit=ncid, form='unformatted', status='old', action="readwrite") /= 0) then
ABI_ERROR(msg)
end if
if (fort_denpot_skip(ncid, msg) /= 0) ABI_ERROR(msg)
write(ncid) rhog1(:,1)
close(ncid)
end if
end if
end if ! iwrite_fftdatar(mpi_enreg)
!All procs waiting here...

2654
src/72_response/m_orbmag.F90 Normal file
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File diff suppressed because it is too large Load Diff

1
src/77_ddb/abinit.src
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@ -34,6 +34,7 @@ sources = [
"m_band2eps_dataset.F90",
"m_gruneisen.F90",
"m_ifc.F90",
"m_lwf.F90",
"m_phonons.F90",
"m_primcell_ddb_info.F90",
"m_sortph.F90",

2224
src/77_ddb/m_anaddb_dataset.F90
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File diff suppressed because it is too large Load Diff

500
src/77_ddb/m_lwf.F90 Normal file
View File

@ -0,0 +1,500 @@
!!****m*ABINIT/m_lwf
!! NAME
!! m_lwf
!!
!! FUNCTION
!! Module for the lattice Wannier function
!! Container type is defined, and destruction, print subroutines
!! as well as the central mkphdos
!!
!! COPYRIGHT
!! Copyright (C) 1999-2021 ABINIT group (HeXu)
!! This file is distributed under the terms of the
!! GNU General Public Licence, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!! For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
!!
!! SOURCE
!! Todolist:
!! - LWF output filename change
!! - LWF specific outputs: lwf_masses, original crystal structure
!! - Units of Hamiltonian need to be changed to eV-Angstrom units
!! - dipole-dipole
!! - MPI
!! - exclude_bands
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
module m_lwf
use defs_basis
use m_errors
use m_xmpi
use m_abicore
use m_htetra
use m_numeric_tools
use m_cgtools
use m_crystal
use m_nctk
use iso_c_binding
use m_atprj
use m_sortph
use m_ddb
#ifdef HAVE_NETCDF
use netcdf
#endif
use m_supercell
use m_dtset
use m_krank
use m_fstrings, only : itoa, ftoa, sjoin, ltoa, ktoa, strcat, basename, replace
use m_symtk, only : matr3inv
use m_time, only : cwtime, cwtime_report
use m_io_tools, only : open_file
use m_geometry, only : mkrdim, symredcart, normv, phdispl_cart2red
use m_dynmat, only : gtdyn9, dfpt_phfrq, dfpt_prtph, pheigvec_normalize, massmult_and_breaksym, phdispl_from_eigvec
use m_bz_mesh, only : isamek, make_path, kpath_t, kpath_new
use m_ifc, only : ifc_type
use m_anaddb_dataset, only : anaddb_dataset_type
! use m_kpts, only : get_kpt_full_bz,
use m_kpts, only : kpts_ibz_from_kptrlatt, get_full_kgrid
use m_special_funcs, only : bose_einstein
use m_sort, only : sort_dp
use m_symfind, only : symanal
use m_scdm_math, only : build_Rgrid
use m_wannier_builder, only : WannierBuilder_t
use m_wann_netcdf, only : IOWannNC
implicit none
type LatticeWannier
type(WannierBuilder_t):: scdm
type(ifc_type), pointer:: ifc
type(crystal_t), pointer:: crystal
integer:: qptrlatt(3, 3)
real(dp):: shiftq(3)
integer:: nqibz
real(dp), allocatable:: qibz(:, :), qweights(:)
integer:: nR
integer, allocatable:: Rlist(:, :)
real(dp), allocatable:: eigenvalues(:, :) ! iband, iqpt
complex(dp), allocatable:: eigenvectors(:,:, :) ! ibasis, iband, iqpt
integer:: comm, nprocs, my_rank
contains
procedure:: initialize
procedure:: finalize
procedure:: init_mpi
procedure:: sanity_check
procedure:: prepare_qpoints
procedure:: prepare_Rlist
procedure:: get_ifc_eigens
procedure:: run_all
procedure:: write_lwf_nc
procedure:: print_Rlist
procedure :: write_bands
end type LatticeWannier
private
public:: run_lattice_wannier
contains
subroutine initialize(self, ifc, crystal, dtset, comm)
class(LatticeWannier), intent(inout):: self
integer, intent(in):: comm
type(ifc_type), target, intent(in):: ifc
type(crystal_t), target, intent(in):: crystal
type(anaddb_dataset_type), intent(in):: dtset
real(dp):: symcart(3, 3, crystal%nsym)
integer:: isym
! TODO: add exclude_bands
integer:: exclude_bands(0)
character(len = 500):: msg
real(dp):: mu, sigma
self%ifc => ifc
self%crystal => crystal
! mpi vars
call self%init_mpi(comm)
! sanity check
call self%sanity_check(dtset)
do isym = 1, crystal%nsym
call symredcart(crystal%rprimd, crystal%gprimd, symcart(:,:,isym), crystal%symrel(:,:,isym))
end do
! prepare qpoints
call self%prepare_qpoints(crystal, dtset)
call self%prepare_Rlist()
! prepare eigen values and eigen vectors
call self%get_ifc_eigens(ifc, crystal)
! set mu and sigma from cm^-1 to eigenvalue
if(dtset%lwfflag == 1 .or. dtset%lwfflag == 2) then
mu = freq_to_eigenval(dtset%lwf_mu/Ha_cmm1)
sigma = freq_to_eigenval(dtset%lwf_sigma/Ha_cmm1)
end if
! set up scdm
call self%scdm%initialize(evals = self%eigenvalues, psi = self%eigenvectors, &
& kpts = self%qibz, kweights = self%qweights, Rlist = self%Rlist, &
& nwann = dtset%lwf_nwann, disentangle_func_type = dtset%lwf_disentangle, &
& mu = mu, sigma = sigma, exclude_bands = exclude_bands, &
& project_to_anchor = (dtset%lwf_anchor_proj > 0 ), method = dtset%lwfflag)
if(dtset%lwfflag == 1) then
write(msg, '(a)') ' Constructing LWF with SCDM-k method.'
call wrtout([ab_out, std_out], msg )
write(msg, '(a, i0)') ' Number of LWF: ', dtset%lwf_nwann
call wrtout([ab_out, std_out], msg )
write(msg, '(a, 3f8.5)') ' Anchor Points q-point: ', &
& dtset%lwf_anchor_qpt(1), dtset%lwf_anchor_qpt(2), dtset%lwf_anchor_qpt(3)
!write(msg, '(2a) ') 'Anchor points band indices: ', trim(ltoa(self%scdm%anchor_ibands))
call wrtout([ab_out, std_out], msg )
if(dtset%lwf_anchor_iband(1) > 0) then
call self%scdm%set_anchor( dtset%lwf_anchor_qpt, dtset%lwf_anchor_iband)
else
call self%scdm%set_anchor(anchor_kpt = dtset%lwf_anchor_qpt)
end if
! output information
else if(dtset%lwfflag == 2) then
! TODO: projected lattice wannier function
write(msg, '(a)') ' Constructing LWF with projected wannier function method.'
call wrtout([ab_out, std_out], msg )
call self%scdm%set_disp_projector(dtset%lwf_projector)
write(msg, '(2a)') ' The projectors: ', trim(ltoa(dtset%lwf_projector))
call wrtout([ab_out, std_out], msg )
end if
end subroutine initialize
subroutine finalize(self)
class(LatticeWannier), intent(inout):: self
call self%scdm%finalize()
ABI_SFREE(self%qibz)
ABI_SFREE(self%qweights)
ABI_SFREE(self%eigenvalues)
ABI_SFREE(self%eigenvectors)
ABI_SFREE(self%Rlist)
end subroutine finalize
subroutine init_mpi(self, comm)
class(LatticeWannier), intent(inout):: self
integer, intent(in):: comm
self%comm = comm
self%nprocs = xmpi_comm_size(comm)
self%my_rank = xmpi_comm_rank(comm)
end subroutine init_mpi
subroutine sanity_check(self, dtset)
class(LatticeWannier), intent(inout):: self
type(anaddb_dataset_type), intent(in):: dtset
if(self%nprocs /= 1) then
ABI_ERROR(" MPI is not yet implemented for Lattice Wannier function.")
end if
if(dtset%dipdip > 0) then
ABI_ERROR(" dipdip is not yet implemented for Lattice Wannier function.")
end if
end subroutine sanity_check
subroutine prepare_qpoints(self, crystal, dtset)
class(LatticeWannier), intent(inout):: self
type(crystal_t), intent(in):: crystal
type(anaddb_dataset_type), intent(in):: dtset
integer:: nqshft = 1
real(dp):: lwf_qshift(3, 1)
integer:: nqbz
real(dp), allocatable:: qbz(:, :)
integer:: in_qptrlatt(3, 3), new_qptrlatt(3, 3)
integer, allocatable:: bz2ibz_smap(:,:)!, bz2ibz(:)
real(dp), allocatable:: new_shiftq(:,:)
integer, parameter:: bcorr0 = 0, master = 0
integer:: my_qptopt
character(len = 500):: msg
integer:: iqpt, nkpout
! Copied from m_phonons/mkphdos
in_qptrlatt = 0
in_qptrlatt(1, 1) = dtset%lwf_ngqpt(1)
in_qptrlatt(2, 2) = dtset%lwf_ngqpt(2)
in_qptrlatt(3, 3) = dtset%lwf_ngqpt(3)
! TODO: shift is now not supported.
nqshft = 1
lwf_qshift(:, :) = 0.0_dp
! TODO: HeXu: symmetry is not used. Check if it is available.
! In m_phonons, mkphdos, there is the comment:
! Rotate e(q) to get e(Sq) to account for symmetrical q-points in BZ.
! eigenvectors indeed are not invariant under rotation. See e.g. Eq 39-40 of PhysRevB.76.165108 [[cite:Giustino2007]].
! In principle there's a phase due to nonsymmorphic translations but we here need |e(Sq)_iatom|**2
my_qptopt = 3
call kpts_ibz_from_kptrlatt(crystal, in_qptrlatt, my_qptopt, nqshft, lwf_qshift, &
& self%nqibz, self%qibz, self%qweights, nqbz, qbz, new_kptrlatt = new_qptrlatt, &
& new_shiftk = new_shiftq, bz2ibz = bz2ibz_smap)
ABI_FREE(bz2ibz_smap)
!ABI_FREE(bz2ibz)
self%qptrlatt = new_qptrlatt
self%shiftq(:) = new_shiftq(:, 1) ! only one shift in output
if (self%my_rank == master) then
write(msg, "(3a, i0)")" LWF ngqpt: ", trim(ltoa(dtset%lwf_ngqpt)), ", qptopt: ", my_qptopt
call wrtout([ab_out, std_out], msg)
write(msg, "(2(a, i0))")" Number of q-points in the IBZ: ", self%nqibz, ", number of MPI processes: ", self%nprocs
call wrtout([ab_out, std_out], msg)
write(msg, "(a)") " List of q-points: "
call wrtout([ab_out, std_out], msg)
write(msg,'(a,i8)')' Grid q points for sampling in the reciprocal space : ',self%nqibz
call wrtout([ab_out, std_out],msg,'COLL')
nkpout=self%nqibz
if(self%nqibz>80)then
call wrtout([ab_out, std_out],' greater than 80, so only write 20 of them ','COLL')
nkpout=20
end if
do iqpt=1,nkpout
write(msg, '(1x,i2,a2,3es16.8)' )iqpt,') ',self%qibz(1,iqpt),self%qibz(2,iqpt),self%qibz(3,iqpt)
call wrtout([ab_out, std_out], msg, 'COLL')
end do
end if
ABI_SFREE(new_shiftq)
ABI_SFREE(qbz)
end subroutine prepare_qpoints
subroutine print_Rlist(self, dtset)
class(LatticeWannier), intent(inout):: self
type(anaddb_dataset_type) :: dtset
integer :: master=0
integer :: nRout, ii
character(len = 500):: msg
if (self%my_rank == master) then
write(msg, "(2a)")" LWF is transformed to the real space cells: ", trim(ltoa(dtset%lwf_ngqpt))
call wrtout([ab_out, std_out], msg)
write(msg, "((a, i0))")" Number of cells: ", self%nR
call wrtout([ab_out, std_out], msg)
write(msg,'(a,i8)')' R-vectors for cells in the real space : ',self%nR
call wrtout([ab_out, std_out],msg,'COLL')
nRout=self%nR
if(self%nR>80)then
call wrtout([ab_out, std_out],' greater than 80, so only write 20 of them ','COLL')
nRout=20
end if
do ii=1,nRout
write(msg, '(1x,i2,a2,3i8)' )ii,') ',self%Rlist(1,ii),self%Rlist(2,ii),self%Rlist(3,ii)
call wrtout([ab_out, std_out], msg, 'COLL')
end do
end if
end subroutine print_Rlist
subroutine prepare_Rlist(self)
class(LatticeWannier), intent(inout):: self
integer:: qptrlatt(3), i
self%nR=1
do i = 1, 3
qptrlatt(i) = self%qptrlatt(i, i)
self%nR=self%nR*qptrlatt(i)
end do
call build_Rgrid(qptrlatt, self%Rlist)
end subroutine prepare_Rlist
elemental function freq_to_eigenval(f) result (evalue)
real(dp), intent(in):: f
real(dp):: evalue
if(f < -1d-16) then
evalue = - f*f
else if (f > 1d-16) then
evalue = f*f
else
evalue = 0.0_dp
end if
end function freq_to_eigenval
subroutine get_ifc_eigens(self, ifc, crystal)
class(LatticeWannier), intent(inout):: self
type(ifc_type), intent(in):: ifc
type(crystal_t), intent(in):: crystal
real(dp):: eigvec(2, 3, Crystal%natom, 3*Crystal%natom), phfrq(3*Crystal%natom)
real(dp):: displ(2*3*Crystal%natom*3*Crystal%natom)
integer:: iq_ibz
integer:: natom, natom3
integer:: iatom, iband, i3
complex(dp):: phase
natom = crystal%natom
natom3 = natom*3
ABI_MALLOC(self%eigenvalues, (natom3, self%nqibz))
ABI_MALLOC(self%eigenvectors, (natom3, natom3, self%nqibz))
!print *, "trans:", ifc%trans
!print *, "xred:", crystal%xred
do iq_ibz = 1, self%nqibz
call ifc%fourq(crystal, self%qibz(:,iq_ibz), phfrq, displ, out_eigvec = eigvec)
! freqency to eigenvalues
self%eigenvalues(:, iq_ibz) = freq_to_eigenval(phfrq)
! remove phases from eigenvector
do iatom = 1, natom
! to remove the phase factor exp(iqr)
!phase = exp(-cmplx(0.0_dp, two_pi)*dot_product(crystal%xred(:, iatom), self%qibz(:, iq_ibz) ))
phase = exp(-cmplx(0.0_dp, two_pi)*dot_product(ifc%trans(:, iatom), self%qibz(:, iq_ibz)))
do iband=1, natom3
do i3 = 1, 3
self%eigenvectors((iatom-1)*3+i3, iband, iq_ibz ) = &
& CMPLX(eigvec(1, i3, iatom, iband), eigvec(2, i3, iatom, iband)) * phase
end do
end do
end do
end do
end subroutine get_ifc_eigens
subroutine write_lwf_nc(self, prefix)
class(LatticeWannier), intent(inout):: self
character(len=*), intent(in) :: prefix
character(len=500) :: msg
#ifdef HAVE_NETCDF
type(IOWannNC):: ncfile
call self%scdm%create_ncfile(trim(prefix)//"_lwf.nc", ncfile)
call self%scdm%write_wann_netcdf(ncfile, wannR_unit='dimensionless', HwannR_unit='Ha')
!NCF_CHECK(self%crystal%ncwrite(ncfile%ncid))
call self%scdm%close_ncfile(ncfile)
write(msg, '(a)') ' LWF construction finished.'
call wrtout([ab_out, std_out], msg)
write(msg, '(a)') ' LWF coefficients and Hamiltonian writen to file: '//trim(prefix)//"_lwf.nc ."
call wrtout([ab_out, std_out], msg)
#else
ABI_UNUSED_A(self)
ABI_UNUSED(prefix)
NETCDF_NOTENABLED_ERROR()
#endif
end subroutine write_lwf_nc
subroutine run_all(self, prefix, dtset)
class(LatticeWannier), intent(inout):: self
character(len=*), intent(in) :: prefix
type(anaddb_dataset_type), intent(in):: dtset
call self%scdm%construct_wannier()
call self%print_Rlist(dtset)
call self%write_lwf_nc(prefix = prefix)
if(dtset%nqpath>0) then
call self%write_bands(prefix, dtset)
end if
end subroutine run_all
subroutine run_lattice_wannier(ifc, crystal, dtset, prefix, comm)
integer, intent(in):: comm
character(len=*), intent(in):: prefix
type(ifc_type), intent(in):: ifc
type(crystal_t), intent(in):: crystal
type(anaddb_dataset_type), intent(in):: dtset
type(LatticeWannier):: lwf
call lwf%initialize(ifc, crystal, dtset, comm)
call lwf%run_all(prefix, dtset)
call lwf%finalize()
end subroutine run_lattice_wannier
subroutine write_bands(self, prefix, inp)
class(LatticeWannier), intent(inout):: self
character(len=*), intent(in):: prefix
type(anaddb_dataset_type), intent(in):: inp
integer,allocatable :: ndiv(:)
integer :: nfineqpath
real(dp),allocatable :: fineqpath(:,:)
real(dp),allocatable :: phfrq(:, :)
complex(dp), allocatable :: eigvec(:,:, :)
!real(dp),allocatable :: weights(:)
integer :: iq, iband
real(dp) :: f
ABI_MALLOC(ndiv,(inp%nqpath-1))
call make_path(inp%nqpath,inp%qpath,self%Crystal%gmet,'G',inp%ndivsm,ndiv,nfineqpath,fineqpath,std_out)
ABI_FREE(ndiv)
ABI_MALLOC(phfrq, (inp%lwf_nwann, nfineqpath))
ABI_MALLOC(eigvec, (inp%lwf_nwann, inp%lwf_nwann, nfineqpath))
call self%scdm%get_wannier_eigen_klist(fineqpath, nfineqpath, phfrq, eigvec)
do iq=1, nfineqpath
do iband =1, inp%lwf_nwann
f=phfrq(iband, iq)
if (f>1.0d-9) then
phfrq(iband, iq)= sqrt(f)
else if (f<-1.0d-9) then
phfrq(iband, iq)= -sqrt(-f)
else
phfrq(iband, iq)= 0.0_dp
end if
end do
end do
call write_phfrq(trim(prefix)//"_lwf_PHFRQ", inp%lwf_nwann, nfineqpath, phfrq)
ABI_FREE(phfrq)
ABI_FREE(eigvec)
ABI_FREE(fineqpath)
end subroutine write_bands
subroutine write_phfrq(path,nlwf,nqpts,phfreq)
!Arguments ------------------------------------
!scalars
integer,intent(in) :: nqpts, nlwf
character(len=*),intent(in) :: path
!arrays
!real(dp),intent(in) :: qpoints(3,nqpts)
real(dp),intent(in) :: phfreq(nlwf,nqpts)
!Local variables-------------------------------
!scalars
integer :: nphmodes, iq, iunit
!real(dp) :: dummy
character(len=300) :: formt
character(len=500) :: msg
! *************************************************************************
nphmodes = nlwf
!dummy = qpoints(1,1); dummy = weights(1)
if (open_file(path, msg, newunit=iunit, form="formatted", status="unknown", action="write") /= 0) then
ABI_ERROR(msg)
end if
write (iunit, '(a)') '# ABINIT generated LWF phonon band structure file. All in Ha atomic units'
write (iunit, '(a)') '# '
write (iunit, '(a,i0)') '# number_of_qpoints ', nqpts
write (iunit, '(a,i0)') '# number_of_phonon_modes ', nphmodes
write (iunit, '(a)') '# '
write (formt,'(a,i0,a)') "(I5, ", nphmodes, "E20.10)"
do iq= 1, nqpts
write (iunit, formt) iq, phfreq(:,iq)
end do
close(iunit)
end subroutine write_phfrq
end module m_lwf
!!***

24
src/94_scfcv/m_afterscfloop.F90
View File

@ -60,7 +60,6 @@ module m_afterscfloop
use m_paw_nhat, only : nhatgrid,wvl_nhatgrid
use m_paw_occupancies, only : pawmkrhoij
use m_paw_correlations, only : setnoccmmp
use m_orbmag, only : orbmag_type, orbmag_wf
use m_fock, only : fock_type
use m_kg, only : getph
use m_spin_current, only : spin_current
@ -282,7 +281,7 @@ contains
!! applyprojectorsonthefly,denspot_free_history,eigensystem_info,elpolariz
!! energies_copy,exchange_electronpositron,forstr,getph,hdr%update
!! kswfn_free_scf_data,last_orthon,metric,mkrho,nhatgrid,nonlop_test
!! orbmag_wf,pawcprj_getdim,pawmkrho,pawmkrhoij,prtposcar,prtrhomxmn
!! pawcprj_getdim,pawmkrho,pawmkrhoij,prtposcar,prtrhomxmn
!! scprqt,setnoccmmp,spin_current,timab,total_energies,transgrid
!! write_energies,wrtout,wvl_eigen_abi2big,wvl_mkrho,wvl_nhatgrid
!! wvl_occ_abi2big,wvl_psitohpsi,wvl_rho_abi2big,wvl_tail_corrections
@ -291,7 +290,7 @@ contains
!! SOURCE
subroutine afterscfloop(atindx,atindx1,cg,computed_forces,cprj,cpus,&
& deltae,diffor,dtefield,dtfil,dtorbmag,dtset,eigen,electronpositron,elfr,&
& deltae,diffor,dtefield,dtfil,dtset,eigen,electronpositron,elfr,&
& energies,etotal,favg,fcart,fock,forold,grchempottn,grcondft,&
& gred,gresid,grewtn,grhf,grhor,grvdw,&
& grxc,gsqcut,hdr,extfpmd,indsym,intgres,irrzon,istep,istep_fock_outer,istep_mix,&
@ -301,14 +300,14 @@ subroutine afterscfloop(atindx,atindx1,cg,computed_forces,cprj,cpus,&
& pawfgrtab,pawrad,pawrhoij,pawtab,pel,pel_cg,ph1d,ph1df,phnons,pion,prtfor,prtxml,&
& psps,pwind,pwind_alloc,pwnsfac,res2,resid,residm,results_gs,&
& rhog,rhor,rprimd,stress_needed,strscondft,strsxc,strten,symrec,synlgr,taug,&
& taur,tollist,usecprj,vectornd,vhartr,vpsp,vtrial,vxc,vxctau,vxcavg,with_vectornd,wvl,&
& taur,tollist,usecprj,vhartr,vpsp,vtrial,vxc,vxctau,vxcavg,wvl,&
& xccc3d,xcctau3d,xred,ylm,ylmgr,qvpotzero,conv_retcode)
!Arguments ------------------------------------
!scalars
integer,intent(in) :: istep,istep_fock_outer,istep_mix
integer,intent(in) :: mcg,mcprj,mgfftf,moved_atm_inside,my_natom,n3xccc,nfftf,ngrvdw,nkxc
integer,intent(in) :: optres,prtfor,prtxml,pwind_alloc,stress_needed,usecprj,with_vectornd
integer,intent(in) :: optres,prtfor,prtxml,pwind_alloc,stress_needed,usecprj
integer,intent(inout) :: computed_forces
real(dp),intent(in) :: cpus,deltae,gsqcut,res2,residm
real(dp),intent(in) :: qvpotzero
@ -317,7 +316,6 @@ subroutine afterscfloop(atindx,atindx1,cg,computed_forces,cprj,cpus,&
type(datafiles_type),intent(in) :: dtfil
type(dataset_type),intent(inout) :: dtset
type(efield_type),intent(inout) :: dtefield
type(orbmag_type),intent(inout) :: dtorbmag
type(electronpositron_type),pointer :: electronpositron
type(energies_type),intent(inout) :: energies
type(hdr_type),intent(inout) :: hdr
@ -344,7 +342,7 @@ subroutine afterscfloop(atindx,atindx1,cg,computed_forces,cprj,cpus,&
real(dp),intent(in) :: resid(dtset%mband*dtset%nkpt*dtset%nsppol)
real(dp),intent(in) :: strscondft(6)
real(dp),intent(in) :: tollist(12),vpsp(nfftf)
real(dp),intent(inout) :: vectornd(with_vectornd*nfftf,3),vtrial(nfftf,dtset%nspden)
real(dp),intent(inout) :: vtrial(nfftf,dtset%nspden)
real(dp),intent(in) :: ylm(dtset%mpw*dtset%mkmem,psps%mpsang*psps%mpsang*psps%useylm)
real(dp),intent(in) :: ylmgr(dtset%mpw*dtset%mkmem,3,psps%mpsang*psps%mpsang*psps%useylm)
real(dp),intent(inout) :: cg(2,mcg)
@ -547,18 +545,6 @@ subroutine afterscfloop(atindx,atindx1,cg,computed_forces,cprj,cpus,&
& psps,pwind,pwind_alloc,pwnsfac,rprimd,ucvol,usecprj,xred)
end if
!----------------------------------------------------------------------
! Orbital magnetization calculation: discretized wavefunction variant
!----------------------------------------------------------------------
if(dtset%orbmag.LT.0) then
call orbmag_wf(atindx1,cg,cprj,dtset,dtorbmag,&
& mcg,mcprj,mpi_enreg,nattyp,nfftf,npwarr,paw_ij,pawang,pawfgr,pawrad,pawtab,psps,&
& pwind,pwind_alloc,rprimd,usecprj,vectornd,&
& vhartr,vpsp,vxc,with_vectornd,xred,ylm,ylmgr)
end if
call timab(252,2,tsec)
call timab(253,1,tsec)

9
src/94_scfcv/m_scfcv.F90
View File

@ -53,7 +53,6 @@ module m_scfcv
use m_pawfgr, only : pawfgr_type
use m_paw_dmft, only : paw_dmft_type
use m_paw_uj, only : macro_uj_type
use m_orbmag, only : orbmag_type
use m_data4entropyDMFT, only : data4entropyDMFT_t, data4entropyDMFT_init, data4entropyDMFT_destroy
use m_scfcv_core, only : scfcv_core
@ -101,7 +100,6 @@ module m_scfcv
type(datafiles_type),pointer :: dtfil => null()
type(dataset_type),pointer :: dtset => null()
type(efield_type),pointer :: dtefield => null()
type(orbmag_type),pointer :: dtorbmag => null()
type(electronpositron_type),pointer :: electronpositron => null()
type(hdr_type),pointer :: hdr => null()
type(extfpmd_type),pointer :: extfpmd => null()
@ -182,7 +180,7 @@ contains
!! SOURCE
subroutine scfcv_init(this,atindx,atindx1,cg,cprj,cpus,&
& dmatpawu,dtefield,dtfil,dtorbmag,dtpawuj,dtset,ecore,eigen,hdr,extfpmd,&
& dmatpawu,dtefield,dtfil,dtpawuj,dtset,ecore,eigen,hdr,extfpmd,&
& indsym,initialized,irrzon,kg,mcg,mcprj,mpi_enreg,my_natom,nattyp,ndtpawuj,&
& nfftf,npwarr,occ,pawang,pawfgr,pawrad,pawrhoij,&
& pawtab,phnons,psps,pwind,pwind_alloc,pwnsfac,rec_set,&
@ -201,7 +199,6 @@ subroutine scfcv_init(this,atindx,atindx1,cg,cprj,cpus,&
type(datafiles_type),intent(in),target :: dtfil
type(dataset_type),intent(in),target :: dtset
type(efield_type),intent(in),target :: dtefield
type(orbmag_type),intent(in),target :: dtorbmag
! type(electronpositron_type),pointer :: electronpositron
type(hdr_type),intent(in),target :: hdr
type(extfpmd_type),intent(in),pointer :: extfpmd
@ -302,7 +299,6 @@ subroutine scfcv_init(this,atindx,atindx1,cg,cprj,cpus,&
this%cprj=>cprj
this%dmatpawu=>dmatpawu
this%dtefield=>dtefield
this%dtorbmag=>dtorbmag
this%dtfil=>dtfil
this%dtpawuj=>dtpawuj
this%eigen=>eigen
@ -409,7 +405,6 @@ type(scfcv_t), intent(inout) :: this
this%dtfil => null()
this%dtset => null()
this%dtefield => null()
this%dtorbmag => null()
this%electronpositron => null()
this%hdr => null()
this%extfpmd => null()
@ -703,7 +698,7 @@ subroutine scfcv_scfcv(this, electronpositron, itimes, rhog, rhor, rprimd, xred,
integer , intent(out) :: conv_retcode
call scfcv_core(this%atindx,this%atindx1,this%cg,this%cprj,this%cpus,this%dmatpawu,this%dtefield,this%dtfil,&
this%dtorbmag,this%dtpawuj,&
this%dtpawuj,&
this%dtset,this%ecore,this%eigen,electronpositron,this%fatvshift,this%hdr,this%extfpmd,this%indsym,&
this%initialized,this%irrzon,itimes,this%kg,this%mcg,this%mcprj,this%mpi_enreg,this%my_natom,this%nattyp,this%ndtpawuj,&
this%nfftf,this%npwarr,&

32
src/94_scfcv/m_scfcv_core.F90
View File

@ -83,7 +83,6 @@ module m_scfcv_core
use m_paw_denpot, only : pawdenpot
use m_paw_occupancies, only : pawmkrhoij
use m_paw_correlations, only : setnoccmmp,setrhoijpbe0
use m_orbmag, only : orbmag_type
use m_paw_mkrho, only : pawmkrho
use m_paw_uj, only : pawuj_red, macro_uj_type
use m_paw_dfpt, only : pawgrnl
@ -270,7 +269,7 @@ contains
!!
!! SOURCE
subroutine scfcv_core(atindx,atindx1,cg,cprj,cpus,dmatpawu,dtefield,dtfil,dtorbmag,dtpawuj,&
subroutine scfcv_core(atindx,atindx1,cg,cprj,cpus,dmatpawu,dtefield,dtfil,dtpawuj,&
& dtset,ecore,eigen,electronpositron,fatvshift,hdr,extfpmd,indsym,&
& initialized,irrzon,itimes,kg,mcg,mcprj,mpi_enreg,my_natom,nattyp,ndtpawuj,nfftf,npwarr,occ,&
& paw_dmft,pawang,pawfgr,pawrad,pawrhoij,pawtab,phnons,psps,pwind,&
@ -287,7 +286,6 @@ subroutine scfcv_core(atindx,atindx1,cg,cprj,cpus,dmatpawu,dtefield,dtfil,dtorbm
type(datafiles_type),intent(in) :: dtfil
type(dataset_type),intent(inout) :: dtset
type(efield_type),intent(inout) :: dtefield
type(orbmag_type),intent(inout) :: dtorbmag
type(electronpositron_type),pointer:: electronpositron
type(hdr_type),intent(inout) :: hdr
type(extfpmd_type),pointer,intent(inout) :: extfpmd
@ -2130,18 +2128,19 @@ subroutine scfcv_core(atindx,atindx1,cg,cprj,cpus,dmatpawu,dtefield,dtfil,dtorbm
!PAW: if cprj=<p_lmn|Cnk> are not in memory,need to compute them in some cases
recompute_cprj = psps%usepaw ==1 .and. usecprj==0 .and. &
& (dtset%prtwant ==2 .or. &
& dtset%prtwant ==3 .or. &
& dtset%prtnabla > 0 .or. &
& dtset%prtdos ==3 .or. &
& dtset%berryopt /=0 .or. &
& dtset%orbmag < 0 .or. &
& dtset%kssform ==3 .or. &
& dtset%plowan_compute ==1 .or. &
& dtset%pawfatbnd> 0 .or. &
& dtset%pawprtwf > 0 )
& (dtset%prtwant ==2 .or. &
& dtset%prtwant ==3 .or. &
& dtset%prtnabla > 0 .or. &
& dtset%prtdos ==3 .or. &
& dtset%berryopt /=0 .or. &
& dtset%kssform ==3 .or. &
& dtset%pawfatbnd> 0 .or. &
& dtset%pawprtwf > 0 .or. &
& dtset%plowan_compute > 0 .or. &
& dtset%userid .EQ. 1 )
if(ANY(ABS(dtset%nucdipmom)>tol8)) recompute_cprj=.TRUE.
if (recompute_cprj) then
usecprj=1
mband_cprj=dtset%mband/mpi_enreg%nproc_band
@ -2157,9 +2156,6 @@ subroutine scfcv_core(atindx,atindx1,cg,cprj,cpus,dmatpawu,dtefield,dtfil,dtorbm
ncpgr = 6 ; ctocprj_choice = 3
end if
end if
if (dtset%orbmag .LT. 0) then
ncpgr=3; ctocprj_choice=5; idir=0
end if
call pawcprj_alloc(cprj_local,ncpgr,dimcprj)
cprj=> cprj_local
iatom=0 ; iorder_cprj=1 ! cprj are not ordered
@ -2211,7 +2207,7 @@ subroutine scfcv_core(atindx,atindx1,cg,cprj,cpus,dmatpawu,dtefield,dtfil,dtorbm
!SHOULD CLEAN THE ARGS OF THIS ROUTINE
call afterscfloop(atindx,atindx1,cg,computed_forces,cprj,cpus,&
& deltae,diffor,dtefield,dtfil,dtorbmag,dtset,eigen,electronpositron,elfr,&
& deltae,diffor,dtefield,dtfil,dtset,eigen,electronpositron,elfr,&
& energies,etotal,favg,fcart,fock,forold,grchempottn,grcondft,&
& gred,gresid,grewtn,grhf,grhor,grvdw,&
& grxc,gsqcut,hdr,extfpmd,indsym,intgres,irrzon,istep,istep_fock_outer,istep_mix,&
@ -2221,7 +2217,7 @@ subroutine scfcv_core(atindx,atindx1,cg,cprj,cpus,dmatpawu,dtefield,dtfil,dtorbm
& pawfgrtab,pawrad,pawrhoij,pawtab,pel,pel_cg,ph1d,ph1df,phnons,pion,prtfor,&
& prtxml,psps,pwind,pwind_alloc,pwnsfac,res2,resid,residm,results_gs,&
& rhog,rhor,rprimd,stress_needed,strscondft,strsxc,strten,symrec,synlgr,taug,&
& taur,tollist,usecprj,vectornd,vhartr,vpsp,vtrial,vxc,vxctau,vxcavg,with_vectornd,wvl,&
& taur,tollist,usecprj,vhartr,vpsp,vtrial,vxc,vxctau,vxcavg,wvl,&
& xccc3d,xcctau3d,xred,ylm,ylmgr,dtset%cellcharge(1)*SUM(vpotzero(:)),conv_retcode)
!Before leaving the present routine, save the current value of xred.

49
src/95_drive/m_dfpt_looppert.F90
View File

@ -65,7 +65,7 @@ module m_dfpt_loopert
use m_kg, only : getcut, getmpw, kpgio, getph
use m_iowf, only : outwf, outresid
use m_ioarr, only : read_rhor
use m_orbmag, only : orbmag_ddk
use m_orbmag, only : orbmag_tt
use m_pawang, only : pawang_type, pawang_init, pawang_free
use m_pawrad, only : pawrad_type
use m_pawtab, only : pawtab_type
@ -318,10 +318,10 @@ subroutine dfpt_looppert(atindx,blkflg,codvsn,cpus,dim_eigbrd,dim_eig2nkq,doccde
integer, pointer :: old_atmtab(:)
logical, allocatable :: distrb_flags(:,:,:)
real(dp) :: dielt(3,3),gmet(3,3),gprimd(3,3),rmet(3,3),rprimd(3,3),tsec(2)
real(dp),allocatable :: buffer1(:,:,:,:,:),cg(:,:),cg1(:,:),cg1_active(:,:),cg1_orbmag(:,:,:),cg0_pert(:,:)
real(dp),allocatable :: buffer1(:,:,:,:,:),cg(:,:),cg1(:,:),cg1_active(:,:),cg1_3(:,:,:),cg0_pert(:,:)
real(dp),allocatable :: cg1_pert(:,:,:,:),cgq(:,:),gh0c1_pert(:,:,:,:)
real(dp),allocatable :: doccde_rbz(:),docckqde(:)
real(dp),allocatable :: gh1c_pert(:,:,:,:),eigen0(:),eigen0_copy(:),eigen1(:),eigen1_mean(:)
real(dp),allocatable :: gh1c_pert(:,:,:,:),eigen0(:),eigen0_copy(:),eigen1(:),eigen1_3(:,:),eigen1_mean(:)
real(dp),allocatable :: eigenq(:),gh1c_set(:,:),gh0c1_set(:,:),kpq(:,:)
real(dp),allocatable :: kpq_rbz(:,:),kpt_rbz(:,:),occ_pert(:),occ_rbz(:),occkq(:),kpt_rbz_pert(:,:)
real(dp),allocatable :: occ_disk(:)
@ -338,7 +338,7 @@ subroutine dfpt_looppert(atindx,blkflg,codvsn,cpus,dim_eigbrd,dim_eig2nkq,doccde
real(dp),allocatable :: ylm(:,:),ylm1(:,:),ylmgr(:,:,:),ylmgr1(:,:,:),zeff(:,:,:)
real(dp),allocatable :: phasecg(:,:),gauss(:,:)
real(dp),allocatable :: gkk(:,:,:,:,:)
logical :: has_cg1_orbmag(3)
logical :: has_cg1_3(3)
type(pawcprj_type),allocatable :: cprj(:,:),cprjq(:,:)
type(paw_ij_type),pointer :: paw_ij_pert(:)
type(paw_an_type),pointer :: paw_an_pert(:)
@ -1476,9 +1476,10 @@ subroutine dfpt_looppert(atindx,blkflg,codvsn,cpus,dim_eigbrd,dim_eig2nkq,doccde
end if
ABI_MALLOC_OR_DIE(cg1,(2,mcg1), ierr)
! space for all 3 ddk wavefunctions if call to orbmag will be needed
if ( (dtset%orbmag .NE. 0) .AND. (dtset%rfddk .EQ. 1) .AND. (.NOT. ALLOCATED(cg1_orbmag)) ) then
ABI_MALLOC(cg1_orbmag,(2,mcg1,3))
has_cg1_orbmag(:) = .FALSE.
if ( (dtset%orbmag .NE. 0) .AND. (dtset%rfddk .EQ. 1) .AND. (.NOT. ALLOCATED(cg1_3)) ) then
ABI_MALLOC(cg1_3,(2,mcg1,3))
ABI_MALLOC(eigen1_3,(2*dtset%mband*dtset%mband*dtset%nkpt*dtset%nsppol,3))
has_cg1_3(:) = .FALSE.
end if
if (.not.kramers_deg) then
mcg1mq=mpw1_mq*dtset%nspinor*mband_mem_rbz*mk1mem_rbz*dtset%nsppol
@ -2095,7 +2096,8 @@ subroutine dfpt_looppert(atindx,blkflg,codvsn,cpus,dim_eigbrd,dim_eig2nkq,doccde
! Write wavefunctions file only if convergence was not achieved.
write_1wfk = .True.
if (dtset%prtwf==-1 .and. dfpt_scfcv_retcode == 0) then
if (dtset%prtwf == 0) write_1wfk = .False.
if (dtset%prtwf == -1 .and. dfpt_scfcv_retcode == 0) then
write_1wfk = .False.
call wrtout(ab_out," dfpt_looppert: DFPT cycle converged with prtwf=-1. Will skip output of the 1st-order WFK file.")
end if
@ -2103,14 +2105,17 @@ subroutine dfpt_looppert(atindx,blkflg,codvsn,cpus,dim_eigbrd,dim_eig2nkq,doccde
! store DDK wavefunctions in memory for later call to orbmag-ddk
! only relevant for DDK pert with orbmag calculation
if( (dtset%orbmag .NE. 0) .AND. (ipert .EQ. dtset%natom+1) ) then
cg1_orbmag(:,:,idir) = cg1(:,:)
has_cg1_orbmag(idir) = .TRUE.
cg1_3(:,:,idir) = cg1(:,:)
eigen1_3(:,idir) = eigen1(:)
has_cg1_3(idir) = .TRUE.
end if
if (write_1wfk) then
call outresid(dtset,kpt_rbz,dtset%mband, &
& nband_rbz,nkpt_rbz,&
& dtset%nsppol,resid)
if (write_1wfk) then
! Output 1st-order wavefunctions in file
call wfk_write_my_kptbands(fiwf1o, distrb_flags, spacecomm, formeig, hdr, dtset%iomode, &
& dtset%mband, mband_mem_rbz, mk1mem_rbz, dtset%mpw, nkpt_rbz, dtset%nspinor, dtset%nsppol, &
@ -2189,23 +2194,27 @@ subroutine dfpt_looppert(atindx,blkflg,codvsn,cpus,dim_eigbrd,dim_eig2nkq,doccde
end if
! call orbmag if needed
if ( (dtset%orbmag .NE. 0) .AND. (dtset%rfddk .EQ. 1) .AND. &
& (COUNT(has_cg1_orbmag) .EQ. 3) ) then
if ( (dtset%orbmag .GT. 0) .AND. (dtset%rfddk .EQ. 1) .AND. &
& (COUNT(has_cg1_3) .EQ. 3) ) then
if ( .NOT. ALLOCATED(vtrial_local)) then
ABI_MALLOC(vtrial_local,(nfftf,dtset%nspden))
end if
vtrial_local = vtrial
call orbmag_ddk(atindx,cg,cg1_orbmag,dtset,gsqcut,kg,mcg,mcg1,mpi_enreg,&
& nattyp,nfftf,ngfftf,npwarr,paw_ij,pawang,pawfgr,pawrad,pawtab,psps,rprimd,&
& vtrial_local,xred,ylm,ylmgr)
if((dtset%orbmag .GE. 1) .AND. (dtset%orbmag .LE. 4)) then
call orbmag_tt(cg,cg1_3,cprj,dtset,eigen0,eigen1_3,gsqcut,kg,mcg,mcg1,mcprj,mpi_enreg,&
& nfftf,ngfftf,npwarr,paw_ij,pawfgr,pawrad,pawtab,psps,rprimd,&
& vtrial_local,xred,ylm,ylmgr)
end if
if( ALLOCATED(vtrial_local) ) then
ABI_FREE(vtrial_local)
end if
if( ALLOCATED(cg1_orbmag) ) then
ABI_FREE(cg1_orbmag)
has_cg1_orbmag(:) = .FALSE.
if( ALLOCATED(cg1_3) ) then
ABI_FREE(cg1_3)
has_cg1_3(:) = .FALSE.
end if
if ( ALLOCATED(eigen1_3) ) then
ABI_FREE(eigen1_3)
end if
end if

16
src/95_drive/m_gstate.F90
View File

@ -77,7 +77,6 @@ module m_gstate
use m_paw_init, only : pawinit,paw_gencond
use m_paw_correlations, only : pawpuxinit
use m_paw_uj, only : pawuj_ini,pawuj_free,pawuj_det, macro_uj_type
use m_orbmag, only : initorbmag,destroy_orbmag,orbmag_type
use m_data4entropyDMFT, only : data4entropyDMFT_t, data4entropyDMFT_init, data4entropyDMFT_destroy
use m_electronpositron, only : electronpositron_type,init_electronpositron,destroy_electronpositron, &
electronpositron_calctype
@ -296,7 +295,6 @@ subroutine gstate(args_gs,acell,codvsn,cpui,dtfil,dtset,iexit,initialized,&
type(hdr_type) :: hdr,hdr_den
type(extfpmd_type),pointer :: extfpmd => null()
type(macro_uj_type) :: dtpawuj(1)
type(orbmag_type) :: dtorbmag
type(paw_dmft_type) :: paw_dmft
type(pawfgr_type) :: pawfgr
type(recursion_type) ::rec_set
@ -452,7 +450,6 @@ subroutine gstate(args_gs,acell,codvsn,cpui,dtfil,dtset,iexit,initialized,&
ylm_option=0
if (dtset%prtstm==0.and.dtset%iscf>0.and.dtset%positron/=1) ylm_option=1 ! compute gradients of YLM
if (dtset%berryopt==4 .and. dtset%optstress /= 0 .and. psps%usepaw==1) ylm_option = 1 ! compute gradients of YLM
if ((dtset%orbmag.LT.0) .AND. (psps%usepaw==1)) ylm_option = 1 ! compute gradients of YLM
call initylmg(gprimd,kg,dtset%kptns,dtset%mkmem,mpi_enreg,&
& psps%mpsang,dtset%mpw,dtset%nband,dtset%nkpt,&
& npwarr,dtset%nsppol,ylm_option,rprimd,ylm,ylmgr)
@ -1319,14 +1316,6 @@ subroutine gstate(args_gs,acell,codvsn,cpui,dtfil,dtset,iexit,initialized,&
& mpi_enreg,npwarr,occ,pawang,pawrad,pawtab,psps,&
& pwind,pwind_alloc,pwnsfac,rprimd,symrec,xred)
!! orbital magnetization initialization, discretized wavefunction case
if (dtset%orbmag .LT. 0) then
dtorbmag%orbmag = dtset%orbmag
call initorbmag(dtorbmag,dtset,gmet,gprimd,kg,mpi_enreg,npwarr,occ,&
& pawtab,psps,pwind,pwind_alloc,pwnsfac,&
& rprimd,symrec,xred)
end if
fatvshift=one
!Check whether exiting was required by the user. If found then do not start minimization steps
@ -1359,7 +1348,7 @@ subroutine gstate(args_gs,acell,codvsn,cpui,dtfil,dtset,iexit,initialized,&
call timab(1225,3,tsec)
call scfcv_init(scfcv_args,atindx,atindx1,cg,cprj,cpus,&
& args_gs%dmatpawu,dtefield,dtfil,dtorbmag,dtpawuj,dtset,ecore,eigen,hdr,extfpmd,&
& args_gs%dmatpawu,dtefield,dtfil,dtpawuj,dtset,ecore,eigen,hdr,extfpmd,&
& indsym,initialized,irrzon,kg,mcg,mcprj,mpi_enreg,my_natom,nattyp,ndtpawuj,&
& nfftf,npwarr,occ,pawang,pawfgr,pawrad,pawrhoij,&
& pawtab,phnons,psps,pwind,pwind_alloc,pwnsfac,rec_set,&
@ -1774,9 +1763,6 @@ subroutine gstate(args_gs,acell,codvsn,cpui,dtfil,dtset,iexit,initialized,&
! deallocate efield
call destroy_efield(dtefield)
! deallocate dtorbmag
call destroy_orbmag(dtorbmag)
!deallocate Recursion
if (dtset%userec == 1) then
call CleanRec(rec_set)

578
src/98_main/anaddb.F90
View File

File diff suppressed because it is too large Load Diff

12783
tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Ne.xml Normal file
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File diff suppressed because it is too large Load Diff

185
tests/__init__.py
View File

@ -1,4 +1,9 @@
from __future__ import print_function, division, absolute_import #, unicode_literals
from __future__ import print_function, division, absolute_import # , unicode_literals
import logging
from tests.pymods.devtools import FileLock
from tests.pymods.testsuite import ChainOfTests, AbinitTestSuite
from pprint import pprint
from socket import gethostname
import sys
import os
@ -17,14 +22,9 @@ else:
import pickle
from io import StringIO
from socket import gethostname
from pprint import pprint
from tests.pymods.testsuite import ChainOfTests, AbinitTestSuite
#from tests.pymods.tools import pprint_table
from tests.pymods.devtools import FileLock
import logging
logger = logging.getLogger(__name__)
@ -37,6 +37,7 @@ class AbinitEnvironment(object):
Container with information on the abinit source tree.
Provide helper functions to construct the absolute path of directories.
"""
def __init__(self):
self.uname = platform.uname()
self.hostname = gethostname()
@ -94,10 +95,11 @@ class AbinitEnvironment(object):
for root, dirs, files in os.walk(self.src_dir):
for path in files:
if not path.lower().endswith(".f90"): continue
if not path.lower().endswith(".f90"):
continue
path = os.path.join(root, path)
with open(path, "rt") as fh:
#print(path)
# print(path)
for line in fh:
if any(p in line for p in patterns):
print("Touching %s" % path)
@ -110,12 +112,13 @@ class AbinitEnvironment(object):
# make is not tracking them. one should change the Fortran file
# that includes .finc to force recompilation.
_, ext = os.path.splitext(fname)
return ext.lower() in (".f", ".f90", ".c") # ".finc"
return ext.lower() in (".f", ".f90", ".c") # ".finc"
self.srcpath_stat = {}
for root, dirs, files in os.walk(self.src_dir):
for fname in files:
if not is_source(fname): continue
if not is_source(fname):
continue
path = os.path.join(root, fname)
self.srcpath_stat[path] = os.stat(path)
@ -127,8 +130,8 @@ class AbinitEnvironment(object):
for path, old_stat in self.srcpath_stat.items():
now_stat = os.stat(path)
if now_stat.st_mtime != old_stat.st_mtime:
changed.append(path)
self.srcpath_stat[path] = now_stat
changed.append(path)
self.srcpath_stat[path] = now_stat
return changed
@ -138,14 +141,14 @@ database_path = os.path.join(abenv.tests_dir, "test_suite.cpkl")
_tsuite_dirs = [
#"abirules",
# "abirules",
"atompaw",
"atdep",
"bigdft",
"bigdft_paral",
#"buildsys",
# "buildsys",
"built-in",
#"cpu", This directory is disabled
# "cpu", This directory is disabled
"etsf_io",
"fast",
"psml",
@ -153,8 +156,8 @@ _tsuite_dirs = [
"libxc",
"mpiio",
"paral",
#"hpc",
#"physics",
# "hpc",
# "physics",
"seq",
"tutoatdep",
"tutomultibinit",
@ -178,11 +181,13 @@ _tsuite_dirs = [
]
_tsuite_dirs.sort()
_tsuite_dirs = tuple([os.path.join(abenv.tests_dir, dir_name) for dir_name in _tsuite_dirs])
_tsuite_dirs = tuple([os.path.join(abenv.tests_dir, dir_name)
for dir_name in _tsuite_dirs])
class Suite(object):
"""Information on one test suite"""
def __init__(self, suite_path):
suite_path = os.path.abspath(suite_path)
@ -191,18 +196,22 @@ class Suite(object):
self.name = os.path.basename(suite_path)
module_name = os.path.join(suite_path, "__init__.py")
module = imp.load_source(module_name, os.path.join(suite_path, "__init__.py") )
module = imp.load_source(
module_name, os.path.join(suite_path, "__init__.py"))
self.keywords = set(module.keywords)
self.need_cpp_vars = set(module.need_cpp_vars)
# Divide tests into (active|disabled).
self.inp_paths = [p for p in module.inp_files if not p.startswith("-")]
self.disabled_inp_paths = [p[1:] for p in module.inp_files if p.startswith("-")]
self.disabled_inp_paths = [p[1:]
for p in module.inp_files if p.startswith("-")]
# Use absolute paths
self.inp_paths = [os.path.join(suite_path, "Input", p) for p in self.inp_paths]
self.disabled_inp_paths = [os.path.join(suite_path, "Input", p) for p in self.disabled_inp_paths]
self.inp_paths = [os.path.join(suite_path, "Input", p)
for p in self.inp_paths]
self.disabled_inp_paths = [os.path.join(
suite_path, "Input", p) for p in self.disabled_inp_paths]
# True if the suite contains tests that should be executed with
# different numbers of MPI processes
@ -213,7 +222,8 @@ class Suite(object):
self.subsuites = {}
if hasattr(module, "subsuites"):
subsuite_names = module.subsuites
for k in subsuite_names: self.subsuites[k] = []
for k in subsuite_names:
self.subsuites[k] = []
for name in subsuite_names:
#pattern = re.compile("-?t" + name + "_\d+\.in")
@ -232,7 +242,8 @@ class Suite(object):
for inp in module.inp_files:
for paths in self.subsuites.values():
fnames = [os.path.basename(p) for p in paths]
if inp in fnames: break
if inp in fnames:
break
else:
err_msg += "%s not found\n" % inp
@ -319,7 +330,8 @@ class AbinitTestsDatabase(dict):
other = res_table[suite_name][test.id]
print("test\n:", test)
print("other:\n", other)
raise ValueError("Replicated test.id %s in suite %s" % (test.id, suite_name))
raise ValueError(
"Replicated test.id %s in suite %s" % (test.id, suite_name))
res_table[suite_name][test.id] = {}
@ -339,7 +351,8 @@ class AbinitTestsDatabase(dict):
suite = self._suites[suite_name]
if not suite.has_subsuite(subsuite_name):
raise ValueError("suite %s does not have subsuite %s" % (suite_name, subsuite_name))
raise ValueError("suite %s does not have subsuite %s" %
(suite_name, subsuite_name))
sub_inputs = suite.inputs_of_subsuite(subsuite_name)
@ -352,7 +365,8 @@ class AbinitTestsDatabase(dict):
if slice_obj is None:
return test_suite
else:
logger.debug("will slice test_suite with slice_obj= %s " % slice_obj)
logger.debug(
"will slice test_suite with slice_obj= %s " % slice_obj)
return test_suite[slice_obj]
def find_unknown_wrong_keywords(self):
@ -364,7 +378,7 @@ class AbinitTestsDatabase(dict):
for suite_name, suite in self.items():
for test in suite:
for key in test.keywords:
#if not key: continue
# if not key: continue
if key not in KNOWN_KEYWORDS:
unknowns.add(key)
if " " in key:
@ -396,7 +410,8 @@ class AbinitTestsDatabase(dict):
for test in suite:
for ius in test.inputs_used:
if ius not in inp2test:
raise ValueError("Input [%s] [%s] does not appear in Input2keys!" % (suite_name, ius))
raise ValueError(
"Input [%s] [%s] does not appear in Input2keys!" % (suite_name, ius))
else:
inp2test[ius] += 1
@ -413,14 +428,15 @@ class AbinitTestsDatabase(dict):
else:
ntest = inp2test[fname]
assert ntest == 0
#inp2test = {k: inp2test[k] for k in keys} # requires py2.7
# inp2test = {k: inp2test[k] for k in keys} # requires py2.7
inp2test = dict([(k, inp2test[k]) for k in keys])
# At this point inp2test should be >= 1.
for fname, ntimes in inp2test.items():
#if ntimes != 1:
# if ntimes != 1:
if ntimes == 0:
err.write("Input file %s is used %s time(s)\n" % (path2str(fname), ntimes))
err.write("Input file %s is used %s time(s)\n" %
(path2str(fname), ntimes))
return err.getvalue()
@ -444,26 +460,31 @@ class AbinitTestsDatabase(dict):
continue
listdir = [f for f in os.listdir(ref_dir) if not exclude_path(f)]
ref_fnames = [os.path.join(ref_dir, f) for f in listdir] # use absolute path.
# use absolute path.
ref_fnames = [os.path.join(ref_dir, f) for f in listdir]
# Mapping ref_fname --> number of tests using it.
ref2test = dict().fromkeys(ref_fnames, 0)
for test in suite:
files_to_test = [os.path.join(ref_dir, f.name) for f in test.files_to_test]
files_to_test = [os.path.join(ref_dir, f.name)
for f in test.files_to_test]
for o in files_to_test:
# FIXME due to out --> stdout replacement
if o.endswith(".stdout"): o = o[:-7] + ".out"
if o.endswith(".stdout"):
o = o[:-7] + ".out"
if o not in ref2test:
err.write("files_to_test %s does not appear in Refs!\n" % o)
err.write(
"files_to_test %s does not appear in Refs!\n" % o)
else:
ref2test[o] += 1
# At this point ref2test should contain only ones.
for ref_fname, ntimes in ref2test.items():
if ntimes != 1:
err.write("Ref file %s is tested %s time(s)\n" % (path2str(ref_fname), ntimes))
err.write("Ref file %s is tested %s time(s)\n" %
(path2str(ref_fname), ntimes))
return err.getvalue()
@ -476,7 +497,7 @@ class AbinitTestsDatabase(dict):
"keywords",
"description",
"authors",
"max_nprocs",]
"max_nprocs", ]
d = {}
for opt in recommended_opts:
@ -509,7 +530,8 @@ class AbinitTestsDatabase(dict):
def exclude_path(p):
p = os.path.basename(p)
if p.startswith(".") or p.endswith("~"): return True
if p.startswith(".") or p.endswith("~"):
return True
return False
@ -525,9 +547,11 @@ class AbinitTests(object):
"""
Object describing the collection of automatic tests
"""
def __init__(self):
self.suite_names = tuple([os.path.basename(d) for d in _tsuite_dirs])
self.suite_paths = tuple([os.path.join(abenv.tests_dir, d) for d in _tsuite_dirs])
self.suite_paths = tuple(
[os.path.join(abenv.tests_dir, d) for d in _tsuite_dirs])
self._suites = dict()
for (suite_name, suite_path) in self.walk_suites():
@ -537,14 +561,15 @@ class AbinitTests(object):
all_subsuite_names = self.all_subsuite_names
for suite_name, suite_path in self.walk_suites():
if suite_name in all_subsuite_names:
print("Found suite and subsuite with the same name: %s" % suite_name)
print("Found suite and subsuite with the same name: %s" %
suite_name)
def walk_suites(self):
"""return list of (suite_name, suite_paths)"""
return zip(self.suite_names, self.suite_paths)
def __str__(self):
return "\n".join([str(k) + " : " + str(v) for (k,v) in self.__dict__.items()])
return "\n".join([str(k) + " : " + str(v) for (k, v) in self.__dict__.items()])
def get_suite(self, suite_name):
return self._suites[suite_name]
@ -560,7 +585,8 @@ class AbinitTests(object):
def suite_of_subsuite(self, subsuite_name):
"""Return the suite corresponding to the given subsuite."""
for suite in self.suites:
if suite.has_subsuite(subsuite_name): return suite
if suite.has_subsuite(subsuite_name):
return suite
else:
raise ValueError("subsuite %s not found" % subsuite_name)
@ -573,7 +599,7 @@ class AbinitTests(object):
if len(all_subnames) != len(set(all_subnames)):
raise RuntimeError("The suite/subsuite name must be unique\n" +
"Please change the name of the suite/subsuite")
"Please change the name of the suite/subsuite")
return all_subnames
@ -599,7 +625,8 @@ class AbinitTests(object):
for suite_name in self.suite_names:
inp_files = self.inputs_of_suite(suite_name, active=True)
if with_disabled:
inp_files.extend(self.inputs_of_suite(suite_name, active=False))
inp_files.extend(self.inputs_of_suite(
suite_name, active=False))
test_suite = AbinitTestSuite(
abenv,
@ -666,7 +693,7 @@ class AbinitTests(object):
# Mapping (suite_name, subsuite_name) --> slice_obj
def all_tests():
tuples = [(name, None) for name in self.suite_names]
return dict.fromkeys(tuples, [slice(None),])
return dict.fromkeys(tuples, [slice(None), ])
if args is None or not args:
# Run all tests.
@ -684,7 +711,8 @@ class AbinitTests(object):
d.pop((arg, None)) # v4- --> Remove v4
else:
# TODO
raise NotImplementedError("exclude_mode does not support subsuites")
raise NotImplementedError(
"exclude_mode does not support subsuites")
suite = self.suite_of_subsuite(arg)
d.pop((suite.name, arg)) # gw1- --> skip tutorial/gw1
@ -703,8 +731,10 @@ class AbinitTests(object):
if match:
start, stop = match.group(1), match.group(2)
#if not start: start = 1
if not start: start = 0
if not stop: stop = None
if not start:
start = 0
if not stop:
stop = None
if stop is None:
start_stop = slice(int(start), stop)
else:
@ -715,7 +745,8 @@ class AbinitTests(object):
start = int(match.group(1))
start_stop = slice(start, start+1)
else:
raise ValueError("Wrong or unknown argument: %s" % arg)
raise ValueError(
"Wrong or unknown argument: %s" % arg)
if arg in self.suite_names:
tp = (arg, None)
@ -723,7 +754,8 @@ class AbinitTests(object):
suite = self.suite_of_subsuite(arg)
tp = (suite.name, arg)
else:
raise ValueError("Wrong (suite_name|subsuite_name) : %s" % arg)
raise ValueError(
"Wrong (suite_name|subsuite_name) : %s" % arg)
if tp not in d:
d[tp] = [start_stop]
@ -745,14 +777,15 @@ class AbinitTests(object):
tests_todo = self._suite_args_parser(suite_args)
# Load the full database.
database = self.get_database(regenerate=regenerate, with_pickle=with_pickle)
database = self.get_database(
regenerate=regenerate, with_pickle=with_pickle)
# Extract the tests to run as specified by suite_args i.e by the string "v1[1:4] v3 ..."
# TODO waiting for changes in the naming scheme
#suites_without_slicing = ["tutoparal", "paral", "mpiio", "built-in", "seq"]
#suites_without_slicing = ["tutoparal", "mpiio", "built-in", "seq"]
#suites_without_slicing = ["tutoparal", "built-in",]
suites_without_slicing = ["built-in",]
suites_without_slicing = ["built-in", ]
tests = AbinitTestSuite(abenv, test_list=[])
@ -765,18 +798,23 @@ class AbinitTests(object):
#print("Extracting suite_name: %s, subsuite_name: %s, slice_obj: %s" % (suite_name, subsuite_name, slice_obj))
# FIXME
if suite_name in suites_without_slicing: slice_obj = None
if suite_name in suites_without_slicing:
slice_obj = None
tests = tests + database.get_test_suite(suite_name, subsuite_name=subsuite_name, slice_obj=slice_obj)
tests = tests + \
database.get_test_suite(
suite_name, subsuite_name=subsuite_name, slice_obj=slice_obj)
if keys or authors or ivars:
# Create new suite whose tests contain the specified keywords.
with_keys, exclude_keys, with_authors, exclude_authors = 4 * (None,)
with_keys, exclude_keys, with_authors, exclude_authors = 4 * \
(None,)
if keys:
with_keys = [k for k in keys if not k.endswith("-")]
exclude_keys = [k[:-1] for k in keys if k.endswith("-")]
print("Extracting tests with keywords = %s, without keywords %s" % (with_keys, exclude_keys))
print("Extracting tests with keywords = %s, without keywords %s" % (
with_keys, exclude_keys))
if "VASP" in with_keys:
from pymods.tools import ascii_wasp
@ -787,15 +825,17 @@ class AbinitTests(object):
if "PGI" in with_keys:
from pymods.tools import ascii_scream
print(ascii_scream())
print("I really can't imagine how PGI could pass the ABINIT test suite!")
print(
"I really can't imagine how PGI could pass the ABINIT test suite!")
sys.exit(1)
if authors:
with_authors = [a for a in authors if not a.endswith("-")]
exclude_authors = [a[:-1] for a in authors if a.endswith("-")]
print("Extracting tests with authors = %s, without authors %s" % (with_authors, exclude_authors))
print("Extracting tests with authors = %s, without authors %s" % (
with_authors, exclude_authors))
tests = tests.select_tests(with_keys= with_keys,
tests = tests.select_tests(with_keys=with_keys,
exclude_keys=exclude_keys,
with_authors=with_authors,
exclude_authors=exclude_authors,
@ -808,8 +848,8 @@ class AbinitTests(object):
flat = []
for t in tests:
if isinstance(t, ChainOfTests):
# DO NOT use isinstance to check if ChainOfTests but rely on duck typing.
#if hasattr(t, "tests"):
# DO NOT use isinstance to check if ChainOfTests but rely on duck typing.
# if hasattr(t, "tests"):
flat.extend(t.tests)
else:
flat.append(t)
@ -837,27 +877,28 @@ class AbinitTests(object):
for suite_name in self.suite_names:
active_tests = self.inputs_of_suite(suite_name, active=True)
disabled_tests = self.inputs_of_suite(suite_name, active=False)
table.append([suite_name, str(len(active_tests)), str(len(disabled_tests))])
table.append([suite_name, str(len(active_tests)),
str(len(disabled_tests))])
#pprint_table(table)
# pprint_table(table)
skeys = sorted(KNOWN_KEYWORDS.keys())
print(8 * "=" + " KEYWORDS " + 8 * "=")
width = max( [len(k) for k in KNOWN_KEYWORDS] ) + 5
width = max([len(k) for k in KNOWN_KEYWORDS]) + 5
for skey in skeys:
desc = KNOWN_KEYWORDS[skey]
print(skey.ljust(width), desc)
#for suite_name in self.suite_names:
# for suite_name in self.suite_names:
# suite = self.get_suite(suite_name)
# print(suite_name, suite.need_cpp_vars)
#for subsuite_name in self.all_subsuite_names:
# for subsuite_name in self.all_subsuite_names:
# print(subsuite_name)
#for suite in self.multi_parallel_suites():
# for suite in self.multi_parallel_suites():
# print(suite.name)
#sys.exit(0)
# sys.exit(0)
# list authors
database = self.get_database(regenerate=True)
@ -865,11 +906,12 @@ class AbinitTests(object):
# TODO: add this test to chec_test_suite
#chains = database.test_chains()
#for c in chains:
# for c in chains:
# string, nlinks = c.info_on_chain()
# if nlinks == 0:
# print(15 * "*" + " Warning: found 0 explicit links " + 15 * "*")
#print(string)
# print(string)
abitests = AbinitTests()
@ -944,4 +986,5 @@ KNOWN_KEYWORDS = {
'RELAXATION': "Structural relaxations",
'magnetic_constraint': "Tests employing magnetic constraints",
"FOLD2BLOCH": "Fold2Bloch tests.",
"LWF": "Lattice Wannier function tests",
}

170
tests/gpu/Refs/t01.abo
View File

@ -1,6 +1,6 @@
.Version 9.7.2 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu8.3 computer)
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu8.5 computer)
.Copyright (C) 1998-2022 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
@ -14,10 +14,10 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 11 Feb 2022.
- ( at 10h59 )
.Starting date : Sat 7 May 2022.
- ( at 10h38 )
- input file -> /home/buildbot/miniconda3/envs/bb/ABINIT/buda2_gnu_8.3_cuda/trunk__beuken/tests/TestBot_MPI1_OMP1/gpu_t01/t01.abi
- input file -> /home/buildbot/miniconda3/envs/bb/ABINIT/buda2_gnu_8.5_cuda/trunk__gmatteo/tests/TestBot_MPI1_OMP1/gpu_t01/t01.abi
- output file -> t01.abo
- root for input files -> t01i
- root for output files -> t01o
@ -335,6 +335,10 @@ P mk1mem4 125
prtden3 0
prtden4 0
prteig 0
prtpot1 0
prtpot2 0
prtpot3 0
prtpot4 1
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 0.00000000E+00 5.00000000E-01 5.00000000E-01
@ -459,8 +463,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 4.000 => boxcut(ratio)= 2.08519
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/miniconda3/envs/bb/ABINIT/buda2_gnu_8.3_cuda/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/31ga.pspnc
- pspatm: opening atomic psp file /home/buildbot/miniconda3/envs/bb/ABINIT/buda2_gnu_8.3_cuda/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/31ga.pspnc
- pspini: atom type 1 psp file is /home/buildbot/miniconda3/envs/bb/ABINIT/buda2_gnu_8.5_cuda/trunk__gmatteo/tests/Psps_for_tests/PseudosTM_pwteter/31ga.pspnc
- pspatm: opening atomic psp file /home/buildbot/miniconda3/envs/bb/ABINIT/buda2_gnu_8.5_cuda/trunk__gmatteo/tests/Psps_for_tests/PseudosTM_pwteter/31ga.pspnc
- Troullier-Martins psp for element Ga Thu Oct 27 17:36:43 EDT 1994
- 31.00000 3.00000 940714 znucl, zion, pspdat
1 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -474,8 +478,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
1 2.537532
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/miniconda3/envs/bb/ABINIT/buda2_gnu_8.3_cuda/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/33as.pspnc
- pspatm: opening atomic psp file /home/buildbot/miniconda3/envs/bb/ABINIT/buda2_gnu_8.3_cuda/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/33as.pspnc
- pspini: atom type 2 psp file is /home/buildbot/miniconda3/envs/bb/ABINIT/buda2_gnu_8.5_cuda/trunk__gmatteo/tests/Psps_for_tests/PseudosTM_pwteter/33as.pspnc
- pspatm: opening atomic psp file /home/buildbot/miniconda3/envs/bb/ABINIT/buda2_gnu_8.5_cuda/trunk__gmatteo/tests/Psps_for_tests/PseudosTM_pwteter/33as.pspnc
- Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994
- 33.00000 5.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -510,13 +514,13 @@ tolerances: {tolwfr: 1.00E-22, }
ETOT 5 -10.708215588279 -1.260E-07 7.377E-11 3.987E-06
ETOT 6 -10.708215593685 -5.406E-09 1.890E-12 7.061E-08
ETOT 7 -10.708215593851 -1.662E-10 5.511E-14 7.694E-09
ETOT 8 -10.708215593868 -1.668E-11 3.083E-15 1.929E-10
ETOT 9 -10.708215593868 -5.649E-13 2.915E-16 2.418E-12
ETOT 10 -10.708215593868 1.599E-14 1.233E-17 1.122E-14
ETOT 11 -10.708215593868 -8.882E-15 3.168E-19 3.363E-16
ETOT 12 -10.708215593868 -4.086E-14 1.360E-20 1.767E-17
ETOT 13 -10.708215593868 4.796E-14 3.360E-22 1.256E-20
ETOT 14 -10.708215593868 1.243E-14 9.359E-23 3.989E-20
ETOT 8 -10.708215593868 -1.669E-11 3.083E-15 1.929E-10
ETOT 9 -10.708215593868 -5.400E-13 2.915E-16 2.418E-12
ETOT 10 -10.708215593868 3.553E-15 1.233E-17 1.122E-14
ETOT 11 -10.708215593868 0.000E+00 3.168E-19 3.363E-16
ETOT 12 -10.708215593868 -5.329E-14 1.360E-20 1.767E-17
ETOT 13 -10.708215593868 5.329E-14 3.361E-22 1.256E-20
ETOT 14 -10.708215593868 1.066E-14 9.359E-23 3.989E-20
At SCF step 14 max residual= 9.36E-23 < tolwfr= 1.00E-22 =>converged.
@ -536,7 +540,7 @@ lattice_vectors:
lattice_lengths: [ 7.49533, 7.49533, 7.49533, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9775400E+02
convergence: {deltae: 1.243E-14, res2: 3.989E-20, residm: 9.359E-23, diffor: null, }
convergence: {deltae: 1.066E-14, res2: 3.989E-20, residm: 9.359E-23, diffor: null, }
etotal : -1.07082156E+01
entropy : 0.00000000E+00
fermie : -3.03010391E-02
@ -563,7 +567,7 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 55.118E-24; max= 93.590E-24
Mean square residual over all n,k,spin= 55.119E-24; max= 93.592E-24
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
@ -597,11 +601,11 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.96811996191688E+00
hartree : 7.89694267120194E-01
hartree : 7.89694267120192E-01
xc : -4.88505933010453E+00
Ewald energy : -8.48789573682593E+00
psp_core : 1.45806676895480E+00
local_psp : -2.69399858366340E+00
local_psp : -2.69399858366339E+00
non_local_psp : 1.42857058733923E-01
total_energy : -1.07082155938681E+01
total_energy_eV : -2.91385364980382E+02
@ -781,7 +785,7 @@ force_length_stats: {min: null, max: null, mean: null, }
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.725E-24; max= 94.028E-24
Mean square residual over all n,k,spin= 44.725E-24; max= 94.026E-24
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
@ -829,8 +833,8 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 4.000 => boxcut(ratio)= 1.93214
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/miniconda3/envs/bb/ABINIT/buda2_gnu_8.3_cuda/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/31ga.pspnc
- pspatm: opening atomic psp file /home/buildbot/miniconda3/envs/bb/ABINIT/buda2_gnu_8.3_cuda/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/31ga.pspnc
- pspini: atom type 1 psp file is /home/buildbot/miniconda3/envs/bb/ABINIT/buda2_gnu_8.5_cuda/trunk__gmatteo/tests/Psps_for_tests/PseudosTM_pwteter/31ga.pspnc
- pspatm: opening atomic psp file /home/buildbot/miniconda3/envs/bb/ABINIT/buda2_gnu_8.5_cuda/trunk__gmatteo/tests/Psps_for_tests/PseudosTM_pwteter/31ga.pspnc
- Troullier-Martins psp for element Ga Thu Oct 27 17:36:43 EDT 1994
- 31.00000 3.00000 940714 znucl, zion, pspdat
1 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -844,8 +848,8 @@ meta: {optdriver: 1, rfphon: 1, }
1 2.537532
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/miniconda3/envs/bb/ABINIT/buda2_gnu_8.3_cuda/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/33as.pspnc
- pspatm: opening atomic psp file /home/buildbot/miniconda3/envs/bb/ABINIT/buda2_gnu_8.3_cuda/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/33as.pspnc
- pspini: atom type 2 psp file is /home/buildbot/miniconda3/envs/bb/ABINIT/buda2_gnu_8.5_cuda/trunk__gmatteo/tests/Psps_for_tests/PseudosTM_pwteter/33as.pspnc
- pspatm: opening atomic psp file /home/buildbot/miniconda3/envs/bb/ABINIT/buda2_gnu_8.5_cuda/trunk__gmatteo/tests/Psps_for_tests/PseudosTM_pwteter/33as.pspnc
- Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994
- 33.00000 5.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -903,17 +907,17 @@ tolerances: {tolwfr: 2.00E-15, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.967803238685 -1.884E+01 2.454E-01 4.123E+03
ETOT 2 3.8801617867821 -1.409E+01 3.465E-02 2.305E+01
ETOT 3 3.7851528394565 -9.501E-02 2.313E-04 4.343E+00
ETOT 4 3.7755160978158 -9.637E-03 1.048E-05 6.303E-02
ETOT 5 3.7754065922409 -1.095E-04 3.669E-07 6.166E-04
ETOT 6 3.7754052888911 -1.303E-06 8.260E-09 6.529E-05
ETOT 7 3.7754051144539 -1.744E-07 3.849E-10 5.629E-07
ETOT 8 3.7754051133281 -1.126E-09 8.839E-12 3.536E-08
ETOT 9 3.7754051132768 -5.122E-11 3.849E-14 2.495E-09
ETOT 10 3.7754051132731 -3.723E-12 4.000E-15 5.064E-11
ETOT 11 3.7754051132731 -4.263E-14 1.989E-15 2.331E-12
-ETOT 1 17.967803331252 -1.884E+01 2.454E-01 4.123E+03
ETOT 2 3.8801617839383 -1.409E+01 3.465E-02 2.305E+01
ETOT 3 3.7851528408691 -9.501E-02 2.313E-04 4.343E+00
ETOT 4 3.7755160977387 -9.637E-03 1.048E-05 6.303E-02
ETOT 5 3.7754065922307 -1.095E-04 3.669E-07 6.166E-04
ETOT 6 3.7754052888907 -1.303E-06 8.260E-09 6.529E-05
ETOT 7 3.7754051144541 -1.744E-07 3.849E-10 5.629E-07
ETOT 8 3.7754051133282 -1.126E-09 8.839E-12 3.536E-08
ETOT 9 3.7754051132770 -5.122E-11 3.849E-14 2.495E-09
ETOT 10 3.7754051132729 -4.050E-12 4.000E-15 5.064E-11
ETOT 11 3.7754051132730 5.684E-14 1.989E-15 2.331E-12
At SCF step 11 max residual= 1.99E-15 < tolwfr= 2.00E-15 =>converged.
================================================================================
@ -962,24 +966,24 @@ tolerances: {tolwfr: 2.00E-15, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 39.442225861106 -2.890E+00 1.257E-01 1.652E+04
ETOT 2 6.8189568373431 -3.262E+01 6.027E-02 4.788E+02
ETOT 3 6.0139499984714 -8.050E-01 2.035E-03 1.727E+02
ETOT 4 5.7488776146264 -2.651E-01 2.128E-04 3.593E+00
ETOT 5 5.7435270128404 -5.351E-03 9.262E-06 1.139E-01
ETOT 6 5.7433514216773 -1.756E-04 2.546E-07 2.818E-03
ETOT 7 5.7433461148581 -5.307E-06 1.373E-08 2.371E-05
ETOT 8 5.7433460691119 -4.575E-08 2.302E-10 1.274E-07
ETOT 9 5.7433460687406 -3.713E-10 1.402E-12 1.457E-08
ETOT 10 5.7433460687055 -3.509E-11 5.760E-14 1.839E-10
ETOT 11 5.7433460687049 -5.613E-13 1.964E-15 1.185E-11
-ETOT 1 39.442225889910 -2.890E+00 1.257E-01 1.652E+04
ETOT 2 6.8189569105731 -3.262E+01 6.027E-02 4.788E+02
ETOT 3 6.0139500179145 -8.050E-01 2.035E-03 1.727E+02
ETOT 4 5.7488776150633 -2.651E-01 2.128E-04 3.593E+00
ETOT 5 5.7435270128735 -5.351E-03 9.262E-06 1.139E-01
ETOT 6 5.7433514216781 -1.756E-04 2.546E-07 2.818E-03
ETOT 7 5.7433461148579 -5.307E-06 1.373E-08 2.371E-05
ETOT 8 5.7433460691117 -4.575E-08 2.302E-10 1.274E-07
ETOT 9 5.7433460687403 -3.714E-10 1.402E-12 1.457E-08
ETOT 10 5.7433460687055 -3.485E-11 5.760E-14 1.839E-10
ETOT 11 5.7433460687051 -3.340E-13 1.964E-15 1.185E-11
At SCF step 11 max residual= 1.96E-15 < tolwfr= 2.00E-15 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 91.301E-17; max= 19.640E-16
Mean square residual over all n,k,spin= 91.302E-17; max= 19.642E-16
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
@ -1022,24 +1026,24 @@ tolerances: {tolwfr: 2.00E-15, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 82.188226483878 -1.237E+01 4.730E-01 2.181E+04
ETOT 2 5.2246037608003 -7.696E+01 3.385E-01 1.155E+02
ETOT 3 4.6744612789600 -5.501E-01 2.021E-03 1.970E+01
ETOT 4 4.6303936474258 -4.407E-02 5.911E-05 2.484E-01
ETOT 5 4.6299650241759 -4.286E-04 1.749E-06 2.765E-03
ETOT 6 4.6299593023845 -5.722E-06 3.379E-08 2.693E-04
ETOT 7 4.6299585535345 -7.489E-07 1.850E-09 2.359E-06
ETOT 8 4.6299585484167 -5.118E-09 2.896E-11 6.943E-08
ETOT 9 4.6299585483119 -1.048E-10 1.442E-13 8.741E-09
ETOT 10 4.6299585482994 -1.245E-11 9.745E-15 2.183E-10
ETOT 11 4.6299585482980 -1.378E-12 1.860E-15 9.674E-12
-ETOT 1 82.188226620266 -1.237E+01 4.730E-01 2.181E+04
ETOT 2 5.2246037289081 -7.696E+01 3.385E-01 1.155E+02
ETOT 3 4.6744612859776 -5.501E-01 2.021E-03 1.970E+01
ETOT 4 4.6303936472721 -4.407E-02 5.911E-05 2.484E-01
ETOT 5 4.6299650241604 -4.286E-04 1.749E-06 2.765E-03
ETOT 6 4.6299593023822 -5.722E-06 3.379E-08 2.693E-04
ETOT 7 4.6299585535332 -7.488E-07 1.850E-09 2.359E-06
ETOT 8 4.6299585484168 -5.116E-09 2.896E-11 6.943E-08
ETOT 9 4.6299585483107 -1.061E-10 1.442E-13 8.741E-09
ETOT 10 4.6299585482986 -1.212E-11 9.745E-15 2.183E-10
ETOT 11 4.6299585482971 -1.450E-12 1.860E-15 9.674E-12
At SCF step 11 max residual= 1.86E-15 < tolwfr= 2.00E-15 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 77.834E-17; max= 18.605E-16
Mean square residual over all n,k,spin= 77.832E-17; max= 18.604E-16
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
@ -1081,18 +1085,18 @@ tolerances: {tolwfr: 2.00E-15, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 261.13274350409 1.512E+02 1.004E+00 1.195E+05
ETOT 2 6.7290201910703 -2.544E+02 2.824E-01 4.076E+02
ETOT 3 5.6142358094866 -1.115E+00 3.725E-03 1.698E+02
ETOT 4 5.3431489045701 -2.711E-01 2.169E-04 3.061E+00
ETOT 5 5.3386576312003 -4.491E-03 7.793E-06 5.580E-02
ETOT 6 5.3385681178514 -8.951E-05 1.355E-07 8.500E-04
ETOT 7 5.3385665780291 -1.540E-06 6.047E-09 1.034E-05
ETOT 8 5.3385665508974 -2.713E-08 1.742E-10 7.862E-07
ETOT 9 5.3385665493170 -1.580E-09 3.210E-12 3.226E-08
ETOT 10 5.3385665492428 -7.422E-11 1.088E-13 1.997E-09
ETOT 11 5.3385665492389 -3.922E-12 3.881E-15 9.867E-11
ETOT 12 5.3385665492387 -2.132E-13 1.990E-15 8.515E-12
-ETOT 1 261.13274316667 1.512E+02 1.004E+00 1.195E+05
ETOT 2 6.7290202476609 -2.544E+02 2.824E-01 4.076E+02
ETOT 3 5.6142358078604 -1.115E+00 3.725E-03 1.698E+02
ETOT 4 5.3431489047912 -2.711E-01 2.169E-04 3.061E+00
ETOT 5 5.3386576312026 -4.491E-03 7.793E-06 5.580E-02
ETOT 6 5.3385681178493 -8.951E-05 1.355E-07 8.500E-04
ETOT 7 5.3385665780264 -1.540E-06 6.048E-09 1.034E-05
ETOT 8 5.3385665508954 -2.713E-08 1.742E-10 7.862E-07
ETOT 9 5.3385665493145 -1.581E-09 3.210E-12 3.226E-08
ETOT 10 5.3385665492410 -7.350E-11 1.088E-13 1.997E-09
ETOT 11 5.3385665492364 -4.533E-12 3.881E-15 9.866E-11
ETOT 12 5.3385665492368 4.121E-13 1.990E-15 8.515E-12
At SCF step 12 max residual= 1.99E-15 < tolwfr= 2.00E-15 =>converged.
================================================================================
@ -1182,20 +1186,20 @@ tolerances: {tolwfr: 2.00E-15, }
1 1 1 1 0.1337239468 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 -0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 -0.0000000000 -0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0656504121 0.0000000000
2 1 3 1 -0.0000000000 -0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 -0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 -0.0535350243 0.0000000001
3 1 1 1 0.0000000000 -0.0000000000
3 1 2 1 0.0000000000 -0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 3 1 0.0656504121 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 -0.0535350243 0.0000000001
@ -1205,20 +1209,20 @@ tolerances: {tolwfr: 2.00E-15, }
1 2 2 1 -0.0000000000 0.0000000000
1 2 3 1 -0.0000000000 -0.0000000000
1 2 1 2 0.1042652410 -0.0000000001
1 2 2 2 0.0000000000 0.0000000000
1 2 2 2 0.0000000000 -0.0000000000
1 2 3 2 0.0000000000 -0.0000000000
2 2 1 1 -0.0000000000 0.0000000000
2 2 2 1 0.0000000000 -0.0000000000
2 2 3 1 -0.0535340007 -0.0000000001
2 2 1 2 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 -0.0000000000
2 2 2 2 0.0763533391 -0.0000000000
2 2 3 2 -0.0000000000 -0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 -0.0000000000 -0.0000000000
3 2 2 1 -0.0535340007 -0.0000000001
3 2 3 1 -0.0000000000 -0.0000000000
3 2 1 2 0.0000000000 -0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 0.0763533391 -0.0000000000
@ -1473,6 +1477,10 @@ P mk1mem4 125
prtden3 0
prtden4 0
prteig 0
prtpot1 0
prtpot2 0
prtpot3 0
prtpot4 1
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 0.00000000E+00 5.00000000E-01 5.00000000E-01
@ -1649,10 +1657,10 @@ P mk1mem4 125
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 45.6 wall= 50.5
- Proc. 0 individual time (sec): cpu= 43.2 wall= 43.5
================================================================================
Calculation completed.
.Delivered 20 WARNINGs and 15 COMMENTs to log file.
+Overall time at end (sec) : cpu= 45.6 wall= 50.5
+Overall time at end (sec) : cpu= 43.2 wall= 43.5

182
tests/libxc/Refs/t81.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h18 )
.Starting date : Wed 4 May 2022.
- ( at 01h21 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI1/libxc_t81/t81.in
- output file -> t81.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/libxc_t81/t81.abi
- output file -> t81.abo
- root for input files -> t81i
- root for output files -> t81o
@ -34,7 +34,7 @@
- mband = 5 mffmem = 1 mkmem = 2
mpw = 69 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 1.149 Mbytes of memory.
P This job should need less than 1.198 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
@ -51,7 +51,7 @@ _ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
- mband = 5 mffmem = 1 mkmem = 2
mpw = 69 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 1.149 Mbytes of memory.
P This job should need less than 1.198 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
@ -102,7 +102,7 @@ _ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
- mband = 5 mffmem = 1 mkmem = 2
mpw = 69 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 1.149 Mbytes of memory.
P This job should need less than 1.198 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
@ -119,7 +119,7 @@ _ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
- mband = 5 mffmem = 1 mkmem = 2
mpw = 69 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 1.149 Mbytes of memory.
P This job should need less than 1.198 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
@ -136,7 +136,7 @@ _ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
- mband = 5 mffmem = 1 mkmem = 2
mpw = 69 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 1.149 Mbytes of memory.
P This job should need less than 1.198 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
@ -931,6 +931,27 @@ P mk1mem37 16
optdriver35 1
optdriver36 1
optdriver37 1
prtpot11 0
prtpot12 0
prtpot13 0
prtpot14 0
prtpot15 0
prtpot16 0
prtpot17 0
prtpot21 1
prtpot22 1
prtpot23 1
prtpot24 1
prtpot25 1
prtpot26 1
prtpot27 1
prtpot31 1
prtpot32 1
prtpot33 1
prtpot34 1
prtpot35 1
prtpot36 1
prtpot37 1
rfdir11 0 0 0
rfdir12 0 0 0
rfdir13 0 0 0
@ -1220,8 +1241,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -1387,8 +1408,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -1558,8 +1579,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -1724,8 +1745,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -1895,8 +1916,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -2061,8 +2082,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -2227,8 +2248,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -2401,8 +2422,8 @@ meta: {optdriver: 1, rfelfd: 2, }
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -2417,7 +2438,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS11_WFK
==> initialize data related to q vector <==
@ -2434,7 +2454,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS11_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -2539,8 +2558,8 @@ meta: {optdriver: 1, rfelfd: 2, }
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -2555,7 +2574,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS11_WFK
==> initialize data related to q vector <==
@ -2572,7 +2590,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS11_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -2682,8 +2699,8 @@ meta: {optdriver: 1, rfelfd: 2, }
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -2698,7 +2715,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS13_WFK
==> initialize data related to q vector <==
@ -2715,7 +2731,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS13_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -2820,8 +2835,8 @@ meta: {optdriver: 1, rfelfd: 2, }
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -2836,7 +2851,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS13_WFK
==> initialize data related to q vector <==
@ -2853,7 +2867,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS13_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -2963,8 +2976,8 @@ meta: {optdriver: 1, rfelfd: 2, }
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -2979,7 +2992,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS15_WFK
==> initialize data related to q vector <==
@ -2996,7 +3008,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS15_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -3101,8 +3112,8 @@ meta: {optdriver: 1, rfelfd: 2, }
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -3117,7 +3128,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS15_WFK
==> initialize data related to q vector <==
@ -3134,7 +3144,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS15_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -3239,8 +3248,8 @@ meta: {optdriver: 1, rfelfd: 2, }
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -3255,7 +3264,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS15_WFK
==> initialize data related to q vector <==
@ -3272,7 +3280,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS15_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -3384,8 +3391,8 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -3400,7 +3407,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS11_WFK
==> initialize data related to q vector <==
@ -3418,7 +3424,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS11_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -3685,8 +3690,8 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -3701,7 +3706,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS11_WFK
==> initialize data related to q vector <==
@ -3719,7 +3723,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS11_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -3991,8 +3994,8 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -4007,7 +4010,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS13_WFK
==> initialize data related to q vector <==
@ -4025,7 +4027,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS13_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -4292,8 +4293,8 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -4308,7 +4309,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS13_WFK
==> initialize data related to q vector <==
@ -4326,7 +4326,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS13_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -4598,8 +4597,8 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -4614,7 +4613,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS15_WFK
==> initialize data related to q vector <==
@ -4632,7 +4630,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS15_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -4899,8 +4896,8 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -4915,7 +4912,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS15_WFK
==> initialize data related to q vector <==
@ -4933,7 +4929,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS15_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -5200,8 +5195,8 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -5216,7 +5211,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS15_WFK
==> initialize data related to q vector <==
@ -5234,7 +5228,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t81o_DS15_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -6052,6 +6045,27 @@ P mk1mem37 16
optdriver35 1
optdriver36 1
optdriver37 1
prtpot11 0
prtpot12 0
prtpot13 0
prtpot14 0
prtpot15 0
prtpot16 0
prtpot17 0
prtpot21 1
prtpot22 1
prtpot23 1
prtpot24 1
prtpot25 1
prtpot26 1
prtpot27 1
prtpot31 1
prtpot32 1
prtpot33 1
prtpot34 1
prtpot35 1
prtpot36 1
prtpot37 1
rfdir11 0 0 0
rfdir12 0 0 0
rfdir13 0 0 0
@ -6354,7 +6368,7 @@ P mk1mem37 16
-
- [5] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
@ -6393,10 +6407,10 @@ P mk1mem37 16
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 8.7 wall= 9.0
- Proc. 0 individual time (sec): cpu= 11.1 wall= 11.9
================================================================================
Calculation completed.
.Delivered 90 WARNINGs and 109 COMMENTs to log file.
+Overall time at end (sec) : cpu= 8.7 wall= 9.0
.Delivered 53 WARNINGs and 26 COMMENTs to log file.
+Overall time at end (sec) : cpu= 11.1 wall= 11.9

70
tests/libxc/Refs/t82.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h18 )
.Starting date : Wed 4 May 2022.
- ( at 01h21 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI1/libxc_t82/t82.in
- output file -> t82.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/libxc_t82/t82.abi
- output file -> t82.abo
- root for input files -> t82i
- root for output files -> t82o
@ -36,7 +36,7 @@
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 2.313 Mbytes of memory.
P This job should need less than 2.350 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
@ -55,7 +55,7 @@ _ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 2.313 Mbytes of memory.
P This job should need less than 2.350 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
@ -305,6 +305,12 @@ P mk1mem32 16
optdriver31 1
optdriver32 1
pawecutdg 6.00000000E+00 Hartree
prtpot11 0
prtpot12 0
prtpot21 1
prtpot22 1
prtpot31 1
prtpot32 1
rfdir11 0 0 0
rfdir12 0 0 0
rfdir21 1 1 1
@ -462,8 +468,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00791
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/Si-LDA.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/Si-LDA.paw
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/Si-LDA.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/Si-LDA.paw
- Paw atomic data for element Si - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
- 14.00000 4.00000 20070412 znucl, zion, pspdat
7 7 2 0 1398 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -758,8 +764,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00791
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/Si-LDA.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/Si-LDA.paw
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/Si-LDA.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/Si-LDA.paw
- Paw atomic data for element Si - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
- 14.00000 4.00000 20070412 znucl, zion, pspdat
7 7 2 0 1398 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -1061,8 +1067,8 @@ meta: {optdriver: 1, rfelfd: 2, }
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00791
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/Si-LDA.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/Si-LDA.paw
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/Si-LDA.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/Si-LDA.paw
- Paw atomic data for element Si - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
- 14.00000 4.00000 20070412 znucl, zion, pspdat
7 7 2 0 1398 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -1085,7 +1091,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t82o_DS11_WFK
==> initialize data related to q vector <==
@ -1104,7 +1109,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t82o_DS11_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1171,7 +1175,6 @@ tolerances: {tolwfr: 1.00E-22, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t82o_DS11_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1238,7 +1241,6 @@ tolerances: {tolwfr: 1.00E-22, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t82o_DS11_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1337,8 +1339,8 @@ meta: {optdriver: 1, rfelfd: 2, }
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00791
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/Si-LDA.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/Si-LDA.paw
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/Si-LDA.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/Si-LDA.paw
- Paw atomic data for element Si - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
- 14.00000 4.00000 20070412 znucl, zion, pspdat
7 7 2 0 1398 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -1361,7 +1363,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t82o_DS11_WFK
==> initialize data related to q vector <==
@ -1380,7 +1381,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t82o_DS11_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1447,7 +1447,6 @@ tolerances: {tolwfr: 1.00E-22, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t82o_DS11_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1514,7 +1513,6 @@ tolerances: {tolwfr: 1.00E-22, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t82o_DS11_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1620,8 +1618,8 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00791
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/Si-LDA.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/Si-LDA.paw
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/Si-LDA.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/Si-LDA.paw
- Paw atomic data for element Si - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
- 14.00000 4.00000 20070412 znucl, zion, pspdat
7 7 2 0 1398 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -1644,7 +1642,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t82o_DS11_WFK
-open ddk wf file :t82o_DS21_1WF7
-open ddk wf file :t82o_DS21_1WF8
-open ddk wf file :t82o_DS21_1WF9
@ -1665,7 +1662,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t82o_DS11_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1946,8 +1942,8 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00791
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/Si-LDA.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/Si-LDA.paw
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/Si-LDA.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/Si-LDA.paw
- Paw atomic data for element Si - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
- 14.00000 4.00000 20070412 znucl, zion, pspdat
7 7 2 0 1398 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -1970,7 +1966,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t82o_DS11_WFK
-open ddk wf file :t82o_DS21_1WF7
-open ddk wf file :t82o_DS21_1WF8
-open ddk wf file :t82o_DS21_1WF9
@ -1991,7 +1986,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t82o_DS11_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -2008,7 +2002,7 @@ tolerances: {tolvrs: 1.00E-10, }
ETOT 2 7.8925245974656 -7.193E+00 4.100E-03 2.591E+02
ETOT 3 7.0625873780052 -8.299E-01 1.228E-03 1.615E+00
ETOT 4 7.0590713947064 -3.516E-03 1.968E-05 2.376E-02
ETOT 5 7.0590166757907 -5.472E-05 5.209E-07 8.486E-04
ETOT 5 7.0590166757908 -5.472E-05 5.209E-07 8.486E-04
-open ddk wf file :t82o_DS21_1WF7
-open ddk wf file :t82o_DS21_1WF8
-open ddk wf file :t82o_DS21_1WF9
@ -2416,6 +2410,12 @@ P mk1mem32 16
optdriver31 1
optdriver32 1
pawecutdg 6.00000000E+00 Hartree
prtpot11 0
prtpot12 0
prtpot21 1
prtpot22 1
prtpot31 1
prtpot32 1
rfdir11 0 0 0
rfdir12 0 0 0
rfdir21 1 1 1
@ -2645,10 +2645,10 @@ P mk1mem32 16
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 6.9 wall= 7.0
- Proc. 0 individual time (sec): cpu= 8.5 wall= 8.8
================================================================================
Calculation completed.
.Delivered 28 WARNINGs and 42 COMMENTs to log file.
+Overall time at end (sec) : cpu= 6.9 wall= 7.0
.Delivered 16 WARNINGs and 7 COMMENTs to log file.
+Overall time at end (sec) : cpu= 8.5 wall= 8.8

69
tests/mpiio/Refs/t51_MPI4.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h47 )
.Starting date : Wed 4 May 2022.
- ( at 01h49 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI4/mpiio_t51_MPI4/t51.in
- output file -> t51_MPI4.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/mpiio_t51_MPI4/t51.abi
- output file -> t51_MPI4.abo
- root for input files -> t51_MPI4i
- root for output files -> t51_MPI4o
@ -34,7 +34,7 @@
- mband = 12 mffmem = 1 mkmem = 10
mpw = 61 nfft = 2916 nkpt = 10
================================================================================
P This job should need less than 1.646 Mbytes of memory.
P This job should need less than 1.732 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.225 Mbytes ; DEN or POT disk file : 0.024 Mbytes.
================================================================================
@ -264,6 +264,9 @@ P mk1mem3 32
paral_kgb1 1
paral_kgb2 0
paral_kgb3 0
prtpot1 0
prtpot2 1
prtpot3 1
rfatpol1 1 1
rfatpol2 1 2
rfatpol3 1 2
@ -402,8 +405,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
ecut(hartree)= 15.000 => boxcut(ratio)= 2.09226
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -572,7 +575,6 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 15.000 => boxcut(ratio)= 2.09226
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t51_MPI4o_DS1_WFK
==> initialize data related to q vector <==
@ -615,7 +617,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t51_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -628,19 +629,19 @@ tolerances: {toldfe: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 15.651997331284 -2.220E+02 1.252E+00 7.692E+03
ETOT 2 5.9617972727095 -9.690E+00 2.844E-02 8.140E+01
ETOT 3 5.8140503011096 -1.477E-01 8.992E-04 7.236E-01
ETOT 4 5.8132394604321 -8.108E-04 1.779E-05 5.211E-03
-ETOT 1 15.651997331283 -2.220E+02 1.252E+00 7.692E+03
ETOT 2 5.9617972727096 -9.690E+00 2.844E-02 8.140E+01
ETOT 3 5.8140503011097 -1.477E-01 8.992E-04 7.236E-01
ETOT 4 5.8132394604322 -8.108E-04 1.779E-05 5.211E-03
ETOT 5 5.8132338832927 -5.577E-06 5.383E-07 2.921E-05
ETOT 6 5.8132338651443 -1.815E-08 8.489E-09 2.167E-06
ETOT 7 5.8132338615241 -3.620E-09 3.998E-10 6.541E-07
ETOT 7 5.8132338615240 -3.620E-09 3.998E-10 6.541E-07
ETOT 8 5.8132338599118 -1.612E-09 5.972E-12 9.298E-11
ETOT 9 5.8132338599112 -5.684E-13 2.711E-13 9.757E-14
ETOT 10 5.8132338599107 -5.116E-13 3.335E-15 1.769E-16
ETOT 9 5.8132338599113 -5.400E-13 2.711E-13 9.757E-14
ETOT 10 5.8132338599109 -3.695E-13 3.335E-15 1.769E-16
At SCF step 10, etot is converged :
for the second time, diff in etot= 5.116E-13 < toldfe= 1.000E-10
for the second time, diff in etot= 3.695E-13 < toldfe= 1.000E-10
================================================================================
----iterations are completed or convergence reached----
@ -768,7 +769,7 @@ tolerances: {toldfe: 1.00E-10, }
2 1 3 2 -0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.2372750301 0.0000000000
3 1 1 2 -0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
@ -837,7 +838,6 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 15.000 => boxcut(ratio)= 2.09226
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t51_MPI4o_DS1_WFK
==> initialize data related to q vector <==
@ -880,12 +880,10 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t51_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 1
-inwffil : will read wavefunctions from disk file t51_MPI4o_DS2_1WF1
--- !BeginCycle
iteration_state: {dtset: 3, }
@ -894,12 +892,12 @@ tolerances: {toldfe: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 5.8132338599115 -2.318E+02 1.803E-16 1.009E-17
ETOT 2 5.8132338599113 -2.274E-13 2.226E-18 3.648E-18
ETOT 3 5.8132338599115 1.705E-13 1.230E-19 4.932E-19
-ETOT 1 5.8132338599116 -2.318E+02 1.803E-16 1.009E-17
ETOT 2 5.8132338599113 -3.411E-13 2.226E-18 3.648E-18
ETOT 3 5.8132338599114 1.421E-13 1.230E-19 4.932E-19
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.705E-13 < toldfe= 1.000E-10
for the second time, diff in etot= 1.421E-13 < toldfe= 1.000E-10
================================================================================
----iterations are completed or convergence reached----
@ -1013,7 +1011,7 @@ tolerances: {toldfe: 1.00E-10, }
dir pert dir pert real part imaginary part
1 1 1 1 0.2372750301 0.0000000000
1 1 2 1 -0.0000000000 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 -0.2372741427 0.0000000000
1 1 2 2 -0.0000000000 0.0000000000
@ -1021,13 +1019,13 @@ tolerances: {toldfe: 1.00E-10, }
2 1 1 1 -0.0000000000 0.0000000000
2 1 2 1 0.2372750301 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 -0.2372741427 -0.0000000000
2 1 3 2 -0.0000000000 0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.2372750301 0.0000000000
3 1 1 2 -0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
@ -1037,7 +1035,7 @@ tolerances: {toldfe: 1.00E-10, }
1 2 2 1 -0.0000000000 -0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 0.2372750301 0.0000000000
1 2 2 2 -0.0000000000 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 -0.0000000000 0.0000000000
2 2 1 1 -0.0000000000 -0.0000000000
@ -1045,13 +1043,13 @@ tolerances: {toldfe: 1.00E-10, }
2 2 3 1 -0.0000000000 -0.0000000000
2 2 1 2 -0.0000000000 0.0000000000
2 2 2 2 0.2372750301 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
3 2 1 1 -0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 -0.0000000000
3 2 3 1 -0.2372741427 -0.0000000000
3 2 1 2 -0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.2372750301 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
@ -1253,6 +1251,9 @@ P mk1mem3 32
paral_kgb1 1
paral_kgb2 0
paral_kgb3 0
prtpot1 0
prtpot2 1
prtpot3 1
rfatpol1 1 1
rfatpol2 1 2
rfatpol3 1 2
@ -1452,10 +1453,10 @@ P mk1mem3 32
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 8.1 wall= 8.1
- Proc. 0 individual time (sec): cpu= 9.3 wall= 9.5
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 32.2 wall= 32.4
+Overall time at end (sec) : cpu= 37.4 wall= 37.7

619
tests/mpiio/Refs/t62_MPI10.abo
View File

File diff suppressed because it is too large Load Diff

159
tests/mpiio/Refs/t62_MPI4.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h47 )
.Starting date : Wed 4 May 2022.
- ( at 01h49 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI4/mpiio_t62_MPI4/t62.in
- output file -> t62_MPI4.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/mpiio_t62_MPI4/t62.abi
- output file -> t62_MPI4.abo
- root for input files -> t62_MPI4i
- root for output files -> t62_MPI4o
@ -37,7 +37,7 @@ Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 3.790 Mbytes of memory.
P This job should need less than 3.795 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
@ -557,6 +557,12 @@ P mk1mem6 64
paral_rf5 1
paral_rf6 1
pawecutdg 9.00000000E+00 Hartree
prtpot1 0
prtpot2 1
prtpot3 1
prtpot4 1
prtpot5 1
prtpot6 1
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
@ -727,8 +733,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/al_ps.abinit.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/al_ps.abinit.paw
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/al_ps.abinit.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/al_ps.abinit.paw
- Paw atomic data for element Al - Generated by AtomPAW + AtomPAW2Abinit v3.2.1
- 13.00000 3.00000 20091223 znucl, zion, pspdat
7 7 1 0 473 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -750,8 +756,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/as_ps.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/as_ps.paw
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/as_ps.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/as_ps.paw
- Paw atomic data for element As - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
- 33.00000 5.00000 20090611 znucl, zion, pspdat
7 7 1 0 495 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -1011,7 +1017,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
==> initialize data related to q vector <==
@ -1030,7 +1035,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1085,7 +1089,6 @@ tolerances: {tolvrs: 1.00E-08, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1140,7 +1143,6 @@ tolerances: {tolvrs: 1.00E-08, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1241,7 +1243,6 @@ meta: {optdriver: 1, rfelfd: 3, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
-open ddk wf file :t62_MPI4o_DS2_1WF7
-open ddk wf file :t62_MPI4o_DS2_1WF8
-open ddk wf file :t62_MPI4o_DS2_1WF9
@ -1271,7 +1272,6 @@ meta: {optdriver: 1, rfelfd: 3, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1290,11 +1290,11 @@ tolerances: {tolvrs: 1.00E-08, }
ETOT 3 -224.27413763235 -7.069E-01 3.692E-04 8.796E+00
ETOT 4 -224.28341711145 -9.279E-03 1.404E-05 1.400E-01
ETOT 5 -224.28347817339 -6.106E-05 3.289E-08 1.380E-02
ETOT 6 -224.28348421153 -6.038E-06 4.516E-09 2.423E-04
ETOT 6 -224.28348421154 -6.038E-06 4.516E-09 2.423E-04
ETOT 7 -224.28348429387 -8.233E-08 3.981E-11 1.655E-05
ETOT 8 -224.28348429957 -5.705E-09 4.170E-12 3.642E-07
ETOT 9 -224.28348429977 -2.017E-10 4.064E-13 1.231E-08
ETOT 10 -224.28348429978 -1.242E-11 7.205E-15 3.187E-10
ETOT 9 -224.28348429977 -2.022E-10 4.064E-13 1.231E-08
ETOT 10 -224.28348429978 -1.202E-11 7.205E-15 3.187E-10
At SCF step 10 vres2 = 3.19E-10 < tolvrs= 1.00E-08 =>converged.
-open ddk wf file :t62_MPI4o_DS2_1WF7
@ -1429,7 +1429,7 @@ tolerances: {tolvrs: 1.00E-08, }
1 1 2 4 -0.0000000000 0.0000000000
2 1 2 4 2.0645601650 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
1 2 2 4 -0.0000000000 0.0000000000
2 2 2 4 -2.1041295517 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
@ -1492,7 +1492,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
-open ddk wf file :t62_MPI4o_DS2_1WF7
-open ddk wf file :t62_MPI4o_DS2_1WF8
-open ddk wf file :t62_MPI4o_DS2_1WF9
@ -1534,7 +1533,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1555,7 +1553,7 @@ tolerances: {tolvrs: 1.00E-08, }
ETOT 6 5.3685157205954 -3.835E-07 3.284E-10 3.248E-05
ETOT 7 5.3685156917823 -2.881E-08 2.158E-11 1.052E-06
ETOT 8 5.3685156913067 -4.756E-10 3.166E-13 1.150E-08
ETOT 9 5.3685156913007 -6.024E-12 4.431E-15 9.029E-10
ETOT 9 5.3685156913007 -6.036E-12 4.431E-15 9.029E-10
At SCF step 9 vres2 = 9.03E-10 < tolvrs= 1.00E-08 =>converged.
-open ddk wf file :t62_MPI4o_DS2_1WF7
@ -1599,7 +1597,6 @@ tolerances: {tolvrs: 1.00E-08, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1613,15 +1610,15 @@ tolerances: {tolvrs: 1.00E-08, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 34.384284349289 -7.194E+01 1.328E-01 2.495E+04
ETOT 2 7.0326974160658 -2.735E+01 8.232E-03 1.462E+03
ETOT 2 7.0326974160657 -2.735E+01 8.232E-03 1.462E+03
ETOT 3 5.5016172313563 -1.531E+00 7.828E-04 1.718E+01
ETOT 4 5.4868359191926 -1.478E-02 2.280E-05 1.797E-01
ETOT 5 5.4867308869726 -1.050E-04 1.320E-07 2.529E-03
ETOT 5 5.4867308869727 -1.050E-04 1.320E-07 2.529E-03
ETOT 6 5.4867293706091 -1.516E-06 9.861E-10 2.014E-04
ETOT 7 5.4867292842267 -8.638E-08 4.089E-11 3.247E-06
ETOT 8 5.4867292820869 -2.140E-09 2.261E-12 1.445E-07
ETOT 9 5.4867292819897 -9.729E-11 4.508E-14 1.053E-08
ETOT 10 5.4867292819837 -5.912E-12 4.991E-15 1.667E-10
ETOT 10 5.4867292819836 -6.011E-12 4.991E-15 1.667E-10
At SCF step 10 vres2 = 1.67E-10 < tolvrs= 1.00E-08 =>converged.
-open ddk wf file :t62_MPI4o_DS2_1WF7
@ -1787,13 +1784,13 @@ tolerances: {tolvrs: 1.00E-08, }
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0974793666 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -0.0962657718 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 1 2 -0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.0974793666 0.0000000000
Effective charges, in cartesian coordinates,
@ -1890,7 +1887,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
==> initialize data related to q vector <==
@ -1921,10 +1917,8 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
Initialisation of the first-order wave-functions :
ireadwf= 0
@ -1940,12 +1934,12 @@ tolerances: {tolvrs: 1.00E-08, }
ETOT 3 7.5790760345665 -8.497E+00 4.042E-03 1.346E+04
ETOT 4 6.3530549018588 -1.226E+00 5.823E-04 6.668E+01
ETOT 5 6.3440630717692 -8.992E-03 6.285E-06 1.031E+00
ETOT 6 6.3438154905204 -2.476E-04 1.464E-07 1.650E-02
ETOT 6 6.3438154905203 -2.476E-04 1.464E-07 1.650E-02
ETOT 7 6.3438088597689 -6.631E-06 3.866E-09 2.097E-03
ETOT 8 6.3438084912915 -3.685E-07 2.598E-10 8.480E-05
ETOT 8 6.3438084912914 -3.685E-07 2.598E-10 8.480E-05
ETOT 9 6.3438084740659 -1.723E-08 1.267E-11 5.250E-06
ETOT 10 6.3438084728731 -1.193E-09 9.075E-13 1.055E-07
ETOT 11 6.3438084728478 -2.531E-11 1.401E-14 9.798E-09
ETOT 11 6.3438084728478 -2.533E-11 1.401E-14 9.798E-09
At SCF step 11 vres2 = 9.80E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
@ -1985,10 +1979,8 @@ tolerances: {tolvrs: 1.00E-08, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
Initialisation of the first-order wave-functions :
ireadwf= 0
@ -2005,9 +1997,9 @@ tolerances: {tolvrs: 1.00E-08, }
ETOT 4 5.1870427336192 -2.339E-03 3.861E-06 6.550E-02
ETOT 5 5.1870033487464 -3.938E-05 5.179E-08 1.174E-03
ETOT 6 5.1870025191507 -8.296E-07 9.695E-10 1.543E-04
ETOT 7 5.1870023619630 -1.572E-07 8.755E-11 1.187E-06
ETOT 8 5.1870023614624 -5.006E-10 1.296E-12 5.231E-08
ETOT 9 5.1870023614128 -4.961E-11 3.392E-14 1.017E-09
ETOT 7 5.1870023619629 -1.572E-07 8.755E-11 1.187E-06
ETOT 8 5.1870023614624 -5.005E-10 1.296E-12 5.231E-08
ETOT 9 5.1870023614128 -4.962E-11 3.392E-14 1.017E-09
At SCF step 9 vres2 = 1.02E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
@ -2048,10 +2040,8 @@ tolerances: {tolvrs: 1.00E-08, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
Initialisation of the first-order wave-functions :
ireadwf= 0
@ -2064,15 +2054,15 @@ tolerances: {tolvrs: 1.00E-08, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1486.5770947918 1.330E+03 9.498E-01 1.361E+07
ETOT 2 31.487875943203 -1.455E+03 4.640E-01 2.634E+05
ETOT 3 9.2666911656029 -2.222E+01 1.148E-02 3.199E+04
ETOT 3 9.2666911656030 -2.222E+01 1.148E-02 3.199E+04
ETOT 4 6.3472866308455 -2.919E+00 1.689E-03 3.609E+02
ETOT 5 6.3090210406020 -3.827E-02 2.530E-05 2.220E+00
ETOT 6 6.3081860767343 -8.350E-04 5.400E-07 1.971E-01
ETOT 5 6.3090210406021 -3.827E-02 2.530E-05 2.220E+00
ETOT 6 6.3081860767340 -8.350E-04 5.400E-07 1.971E-01
ETOT 7 6.3081537836892 -3.229E-05 1.939E-08 7.928E-03
ETOT 8 6.3081522922877 -1.491E-06 1.226E-09 4.469E-04
ETOT 8 6.3081522922879 -1.491E-06 1.226E-09 4.469E-04
ETOT 9 6.3081522059001 -8.639E-08 6.175E-11 1.248E-05
ETOT 10 6.3081522014502 -4.450E-09 2.874E-12 2.386E-07
ETOT 11 6.3081522013497 -1.006E-10 6.607E-14 1.137E-08
ETOT 10 6.3081522014503 -4.450E-09 2.874E-12 2.386E-07
ETOT 11 6.3081522013496 -1.007E-10 6.607E-14 1.137E-08
ETOT 12 6.3081522013470 -2.615E-12 4.334E-15 5.681E-10
At SCF step 12 vres2 = 5.68E-10 < tolvrs= 1.00E-08 =>converged.
@ -2113,10 +2103,8 @@ tolerances: {tolvrs: 1.00E-08, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
Initialisation of the first-order wave-functions :
ireadwf= 0
@ -2128,14 +2116,14 @@ tolerances: {tolvrs: 1.00E-08, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 39.593571913215 -6.851E+01 1.403E-01 3.080E+04
ETOT 2 7.2332391611030 -3.236E+01 1.099E-02 1.742E+03
ETOT 2 7.2332391611031 -3.236E+01 1.099E-02 1.742E+03
ETOT 3 5.4860959454443 -1.747E+00 9.692E-04 1.927E+01
ETOT 4 5.4697463891706 -1.635E-02 2.530E-05 2.245E-01
ETOT 5 5.4696226279003 -1.238E-04 2.995E-07 5.090E-03
ETOT 6 5.4696185642539 -4.064E-06 3.332E-09 3.224E-04
ETOT 7 5.4696183753138 -1.889E-07 1.764E-10 4.927E-06
ETOT 8 5.4696183725733 -2.741E-09 6.463E-12 1.361E-07
ETOT 9 5.4696183724909 -8.234E-11 4.146E-14 8.040E-09
ETOT 4 5.4697463891705 -1.635E-02 2.530E-05 2.245E-01
ETOT 5 5.4696226279004 -1.238E-04 2.995E-07 5.090E-03
ETOT 6 5.4696185642540 -4.064E-06 3.332E-09 3.224E-04
ETOT 7 5.4696183753137 -1.889E-07 1.764E-10 4.927E-06
ETOT 8 5.4696183725733 -2.740E-09 6.463E-12 1.361E-07
ETOT 9 5.4696183724910 -8.237E-11 4.146E-14 8.040E-09
At SCF step 9 vres2 = 8.04E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
@ -2329,7 +2317,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
==> initialize data related to q vector <==
@ -2359,10 +2346,8 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
Initialisation of the first-order wave-functions :
ireadwf= 0
@ -2374,7 +2359,7 @@ tolerances: {tolvrs: 1.00E-08, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 31.860593882049 6.250E+00 4.348E-02 4.480E+04
ETOT 2 6.3157842094370 -2.554E+01 1.003E-02 2.224E+03
ETOT 2 6.3157842094369 -2.554E+01 1.003E-02 2.224E+03
ETOT 3 5.2400825391182 -1.076E+00 4.608E-04 9.736E+01
ETOT 4 5.1981294258956 -4.195E-02 2.721E-05 2.810E+00
ETOT 5 5.1970747489393 -1.055E-03 1.051E-06 1.389E-01
@ -2382,7 +2367,7 @@ tolerances: {tolvrs: 1.00E-08, }
ETOT 7 5.1970091821115 -8.140E-07 4.819E-10 1.105E-04
ETOT 8 5.1970091309714 -5.114E-08 4.457E-11 3.161E-06
ETOT 9 5.1970091292885 -1.683E-09 1.662E-12 2.262E-07
ETOT 10 5.1970091291699 -1.186E-10 7.224E-14 4.236E-09
ETOT 10 5.1970091291699 -1.185E-10 7.224E-14 4.236E-09
At SCF step 10 vres2 = 4.24E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
@ -2422,10 +2407,8 @@ tolerances: {tolvrs: 1.00E-08, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
Initialisation of the first-order wave-functions :
ireadwf= 0
@ -2443,9 +2426,9 @@ tolerances: {tolvrs: 1.00E-08, }
ETOT 5 5.7949044408967 -1.550E-03 1.350E-06 1.770E-01
ETOT 6 5.7948253430727 -7.910E-05 6.604E-08 2.471E-03
ETOT 7 5.7948242150466 -1.128E-06 8.519E-10 8.541E-05
ETOT 8 5.7948241765334 -3.851E-08 3.238E-11 6.852E-06
ETOT 8 5.7948241765333 -3.851E-08 3.238E-11 6.852E-06
ETOT 9 5.7948241711739 -5.359E-09 2.825E-12 6.902E-08
ETOT 10 5.7948241711252 -4.868E-11 2.461E-14 4.954E-10
ETOT 10 5.7948241711252 -4.874E-11 2.461E-14 4.954E-10
At SCF step 10 vres2 = 4.95E-10 < tolvrs= 1.00E-08 =>converged.
================================================================================
@ -2485,10 +2468,8 @@ tolerances: {tolvrs: 1.00E-08, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
Initialisation of the first-order wave-functions :
ireadwf= 0
@ -2504,12 +2485,12 @@ tolerances: {tolvrs: 1.00E-08, }
ETOT 3 6.2419110479522 -5.036E+00 1.985E-03 3.485E+02
ETOT 4 6.0898311846478 -1.521E-01 1.354E-04 1.154E+01
ETOT 5 6.0855373312874 -4.294E-03 5.255E-06 3.428E-01
ETOT 6 6.0853581328549 -1.792E-04 1.685E-07 1.080E-02
ETOT 6 6.0853581328548 -1.792E-04 1.685E-07 1.080E-02
ETOT 7 6.0853530633734 -5.069E-06 3.587E-09 1.340E-03
ETOT 8 6.0853523545928 -7.088E-07 4.799E-10 6.844E-05
ETOT 9 6.0853523160823 -3.851E-08 3.298E-11 4.873E-06
ETOT 10 6.0853523132683 -2.814E-09 1.143E-12 3.274E-08
ETOT 11 6.0853523132506 -1.769E-11 1.009E-14 1.814E-09
ETOT 10 6.0853523132684 -2.814E-09 1.143E-12 3.274E-08
ETOT 11 6.0853523132505 -1.786E-11 1.009E-14 1.814E-09
At SCF step 11 vres2 = 1.81E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
@ -2549,10 +2530,8 @@ tolerances: {tolvrs: 1.00E-08, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI4o_DS1_WFK
Initialisation of the first-order wave-functions :
ireadwf= 0
@ -2563,15 +2542,15 @@ tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 222.24727807540 8.523E+01 2.545E-01 3.558E+05
-ETOT 1 222.24727807541 8.523E+01 2.545E-01 3.558E+05
ETOT 2 11.742457754938 -2.105E+02 5.787E-02 1.046E+04
ETOT 3 6.5163424507531 -5.226E+00 2.718E-03 4.229E+02
ETOT 4 6.3296898821047 -1.867E-01 1.663E-04 9.427E+00
ETOT 4 6.3296898821046 -1.867E-01 1.663E-04 9.427E+00
ETOT 5 6.3263265195785 -3.363E-03 3.426E-06 4.839E-01
ETOT 6 6.3260858086580 -2.407E-04 2.349E-07 1.473E-02
ETOT 7 6.3260780811271 -7.728E-06 5.386E-09 1.597E-03
ETOT 8 6.3260772760201 -8.051E-07 5.562E-10 1.237E-04
ETOT 9 6.3260772019013 -7.412E-08 4.764E-11 3.941E-06
ETOT 6 6.3260858086579 -2.407E-04 2.349E-07 1.473E-02
ETOT 7 6.3260780811272 -7.728E-06 5.386E-09 1.597E-03
ETOT 8 6.3260772760200 -8.051E-07 5.562E-10 1.237E-04
ETOT 9 6.3260772019014 -7.412E-08 4.764E-11 3.941E-06
ETOT 10 6.3260771995711 -2.330E-09 9.319E-13 4.623E-08
ETOT 11 6.3260771995404 -3.070E-11 1.426E-14 5.838E-10
@ -2665,7 +2644,7 @@ tolerances: {tolvrs: 1.00E-08, }
dir pert dir pert real part imaginary part
1 1 1 1 0.1029531054 -0.0000000050
1 1 2 1 -0.0000000000 -0.0000000000
1 1 2 1 -0.0000000000 0.0000000000
1 1 3 1 -0.0000000054 0.0077174312
1 1 1 2 -0.0000000000 -0.0000000000
1 1 2 2 -0.0362872238 0.0362872387
@ -2689,19 +2668,19 @@ tolerances: {tolvrs: 1.00E-08, }
1 2 2 1 -0.0402141436 -0.0402141405
1 2 3 1 0.0000000000 -0.0000000000
1 2 1 2 0.1123915616 -0.0000000085
1 2 2 2 -0.0000000000 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000030 0.0110434938
2 2 1 1 -0.0362872402 -0.0362872452
2 2 2 1 -0.0000000000 0.0000000000
2 2 2 1 -0.0000000000 -0.0000000000
2 2 3 1 -0.0362872452 0.0362872402
2 2 1 2 0.0000000000 0.0000000000
2 2 1 2 -0.0000000000 0.0000000000
2 2 2 2 0.1038379118 -0.0000000171
2 2 3 2 -0.0000000000 -0.0000000000
3 2 1 1 0.0000000000 -0.0000000000
3 2 2 1 -0.0402141405 0.0402141436
3 2 3 1 -0.0000000000 0.0000000000
3 2 3 1 -0.0000000000 -0.0000000000
3 2 1 2 -0.0000000030 -0.0110434938
3 2 2 2 0.0000000000 -0.0000000000
3 2 3 2 0.1123915616 -0.0000000085
@ -3143,6 +3122,12 @@ P mk1mem6 64
paral_rf5 1
paral_rf6 1
pawecutdg 9.00000000E+00 Hartree
prtpot1 0
prtpot2 1
prtpot3 1
prtpot4 1
prtpot5 1
prtpot6 1
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
@ -3381,10 +3366,10 @@ P mk1mem6 64
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 22.7 wall= 22.8
- Proc. 0 individual time (sec): cpu= 26.9 wall= 27.5
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 28 COMMENTs to log file.
+Overall time at end (sec) : cpu= 90.6 wall= 91.0
+Overall time at end (sec) : cpu= 108.5 wall= 109.6

122
tests/mpiio/Refs/t69_MPI2.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h43 )
.Starting date : Wed 4 May 2022.
- ( at 01h44 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI2/mpiio_t69_MPI2/t69.in
- output file -> t69_MPI2.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/mpiio_t69_MPI2/t69.abi
- output file -> t69_MPI2.abo
- root for input files -> t69_MPI2i
- root for output files -> t69_MPI2o
@ -34,7 +34,7 @@
- mband = 4 mffmem = 1 mkmem = 1
mpw = 43 nfft = 1000 nkpt = 2
================================================================================
P This job should need less than 0.876 Mbytes of memory.
P This job should need less than 0.904 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
@ -51,7 +51,7 @@ _ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
- mband = 4 mffmem = 1 mkmem = 16
mpw = 43 nfft = 1000 nkpt = 32
================================================================================
P This job should need less than 0.819 Mbytes of memory.
P This job should need less than 0.847 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
@ -280,6 +280,10 @@ P mk1mem4 16
paral_rf2 0
paral_rf3 0
paral_rf4 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -382,8 +386,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 2.000 => boxcut(ratio)= 2.11655
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -401,8 +405,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
1 -0.525725
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -672,7 +676,6 @@ meta: {optdriver: 1, rfelfd: 2, }
ecut(hartree)= 2.000 => boxcut(ratio)= 2.11655
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t69_MPI2o_DS2_WFK
==> initialize data related to q vector <==
@ -689,7 +692,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t69_MPI2o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -708,18 +710,18 @@ tolerances: {tolwfr: 1.00E-22, }
ETOT 4 -10.626426108423 -2.841E-07 2.131E-09 0.000E+00
ETOT 5 -10.626426110003 -1.580E-09 3.759E-11 0.000E+00
ETOT 6 -10.626426110013 -9.837E-12 8.479E-14 0.000E+00
ETOT 7 -10.626426110013 -6.217E-14 1.785E-15 0.000E+00
ETOT 8 -10.626426110013 1.776E-15 4.116E-18 0.000E+00
ETOT 7 -10.626426110013 -6.928E-14 1.785E-15 0.000E+00
ETOT 8 -10.626426110013 7.105E-15 4.116E-18 0.000E+00
ETOT 9 -10.626426110013 -3.553E-15 8.632E-20 0.000E+00
ETOT 10 -10.626426110013 -1.776E-15 2.159E-22 0.000E+00
ETOT 11 -10.626426110013 0.000E+00 9.011E-23 0.000E+00
ETOT 10 -10.626426110013 -7.105E-15 2.159E-22 0.000E+00
ETOT 11 -10.626426110013 7.105E-15 9.011E-23 0.000E+00
At SCF step 11 max residual= 9.01E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.400E-24; max= 90.112E-24
Mean square residual over all n,k,spin= 50.403E-24; max= 90.115E-24
dfpt_looppert : ek2= 1.6865112540E+01
f-sum rule ratio= 1.0651054134E+00
prteigrs : about to open file t69_MPI2t_1WF1_EIG
@ -799,7 +801,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
ecut(hartree)= 2.000 => boxcut(ratio)= 2.11655
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t69_MPI2o_DS2_WFK
==> initialize data related to q vector <==
@ -849,7 +850,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t69_MPI2o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -869,8 +869,8 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 5 5.8410907213872 -8.132E-07 1.764E-09 1.953E-06
ETOT 6 5.8410907021162 -1.927E-08 1.897E-11 2.873E-08
ETOT 7 5.8410907019238 -1.923E-10 7.269E-13 2.531E-10
ETOT 8 5.8410907019220 -1.840E-12 4.847E-15 3.078E-12
ETOT 9 5.8410907019219 -4.263E-14 9.804E-17 8.794E-15
ETOT 8 5.8410907019220 -1.858E-12 4.847E-15 3.078E-12
ETOT 9 5.8410907019219 -3.908E-14 9.804E-17 8.794E-15
At SCF step 9 max residual= 9.80E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t69_MPI2o_DS3_1WF7
@ -909,7 +909,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t69_MPI2o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -923,15 +922,15 @@ tolerances: {tolwfr: 1.00E-16, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 22.018963435273 -9.337E+01 2.985E-01 1.112E+03
ETOT 2 5.9282810104244 -1.609E+01 4.886E-02 5.290E+00
ETOT 2 5.9282810104245 -1.609E+01 4.886E-02 5.290E+00
ETOT 3 5.8404152920851 -8.787E-02 1.578E-04 1.595E-01
ETOT 4 5.8391576955557 -1.258E-03 4.503E-06 1.671E-03
ETOT 4 5.8391576955559 -1.258E-03 4.503E-06 1.671E-03
ETOT 5 5.8391483512065 -9.344E-06 2.390E-08 1.068E-05
ETOT 6 5.8391482916042 -5.960E-08 6.500E-11 8.487E-08
ETOT 7 5.8391482910973 -5.069E-10 2.146E-12 2.265E-09
ETOT 8 5.8391482910811 -1.620E-11 2.448E-14 1.000E-11
ETOT 9 5.8391482910813 1.421E-13 3.152E-16 6.714E-14
ETOT 10 5.8391482910811 -1.990E-13 9.830E-17 2.252E-15
ETOT 6 5.8391482916040 -5.960E-08 6.500E-11 8.487E-08
ETOT 7 5.8391482910973 -5.067E-10 2.146E-12 2.265E-09
ETOT 8 5.8391482910811 -1.616E-11 2.448E-14 1.000E-11
ETOT 9 5.8391482910812 1.137E-13 3.152E-16 6.714E-14
ETOT 10 5.8391482910810 -1.847E-13 9.830E-17 2.252E-15
At SCF step 10 max residual= 9.83E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t69_MPI2o_DS3_1WF7
@ -969,7 +968,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t69_MPI2o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -989,9 +987,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 -167.76497549134 -2.533E-04 1.392E-06 5.191E-04
ETOT 5 -167.76497890457 -3.413E-06 8.625E-09 7.366E-06
ETOT 6 -167.76497894491 -4.034E-08 7.880E-11 1.217E-07
ETOT 7 -167.76497894564 -7.271E-10 1.663E-12 1.673E-09
ETOT 8 -167.76497894565 -9.720E-12 2.205E-14 2.426E-11
ETOT 9 -167.76497894565 -3.411E-13 3.452E-16 1.188E-13
ETOT 7 -167.76497894564 -7.270E-10 1.663E-12 1.673E-09
ETOT 8 -167.76497894565 -9.805E-12 2.205E-14 2.426E-11
ETOT 9 -167.76497894565 -3.695E-13 3.452E-16 1.188E-13
ETOT 10 -167.76497894565 -8.527E-14 9.965E-17 7.467E-15
At SCF step 10 max residual= 9.97E-17 < tolwfr= 1.00E-16 =>converged.
@ -1033,7 +1031,7 @@ tolerances: {tolwfr: 1.00E-16, }
1 1 2 2 -2.9204632601 -0.0000000000
1 1 3 2 -2.9204632601 -0.0000000000
1 1 1 4 -7.2408178412 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 2.9205453455 0.0000000000
@ -1042,9 +1040,9 @@ tolerances: {tolwfr: 1.00E-16, }
2 1 1 2 -2.9204632601 -0.0000000000
2 1 2 2 -5.8409265202 0.0000000000
2 1 3 2 -2.9204632601 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 1 4 -0.0000000000 0.0000000000
2 1 2 4 -7.2408178412 0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 2.9205453455 0.0000000000
3 1 2 1 2.9205453455 0.0000000000
@ -1063,7 +1061,7 @@ tolerances: {tolwfr: 1.00E-16, }
1 2 2 2 2.9195741967 0.0000000000
1 2 3 2 2.9195741967 0.0000000000
1 2 1 4 -46.2976366449 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 2 4 -0.0000000000 0.0000000000
1 2 3 4 -0.0000000000 0.0000000000
2 2 1 1 -2.9204632290 0.0000000000
@ -1088,7 +1086,7 @@ tolerances: {tolwfr: 1.00E-16, }
1 4 1 1 -7.2408177992 0.0000000000
1 4 2 1 -0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
1 4 1 2 -46.2976364608 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
@ -1098,8 +1096,8 @@ tolerances: {tolwfr: 1.00E-16, }
2 4 1 1 0.0000000000 0.0000000000
2 4 2 1 -7.2408177992 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 1 2 -0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 -46.2976364608 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 4 55.9216596577 0.0000000000
@ -1123,29 +1121,29 @@ tolerances: {tolwfr: 1.00E-16, }
dir pert dir pert real part imaginary part
1 1 1 1 0.1039709984 0.0000000000
1 1 2 1 -0.0000000000 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -0.1039680762 0.0000000000
1 1 2 2 -0.0000000000 -0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.1039709984 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 -0.0000000000
2 1 2 2 -0.1039680762 -0.0000000000
2 1 3 2 -0.0000000000 0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.1039709984 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 -0.1039680762 -0.0000000000
1 2 1 1 -0.1039680751 -0.0000000000
1 2 2 1 -0.0000000000 0.0000000000
1 2 3 1 -0.0000000000 -0.0000000000
1 2 3 1 0.0000000000 -0.0000000000
1 2 1 2 0.1039364257 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
@ -1187,21 +1185,21 @@ tolerances: {tolwfr: 1.00E-16, }
dir pert dir pert real part imaginary part
1 1 1 4 1.8475880485 0.0000000000
2 1 1 4 -0.0000000000 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
3 1 1 4 -0.0000000000 0.0000000000
1 2 1 4 -2.3684977255 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
3 2 1 4 -0.0000000000 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
2 1 2 4 1.8475880485 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
2 2 2 4 -2.3684977255 0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
3 1 3 4 1.8475880485 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 3 4 -0.0000000000 0.0000000000
@ -1214,8 +1212,8 @@ tolerances: {tolwfr: 1.00E-16, }
dir pert dir pert real part imaginary part
1 4 1 1 1.8475880552 0.0000000000
2 4 1 1 -0.0000000000 0.0000000000
3 4 1 1 -0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
2 4 2 1 1.8475880552 0.0000000000
@ -1463,6 +1461,10 @@ P mk1mem4 16
paral_rf2 0
paral_rf3 0
paral_rf4 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -1617,10 +1619,10 @@ P mk1mem4 16
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 3.6 wall= 8.8
- Proc. 0 individual time (sec): cpu= 4.1 wall= 25.1
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 7.0 wall= 17.4
.Delivered 2 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 8.2 wall= 49.6

138
tests/mpiio/Refs/t69_MPI4.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h47 )
.Starting date : Wed 4 May 2022.
- ( at 01h49 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI4/mpiio_t69_MPI4/t69.in
- output file -> t69_MPI4.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/mpiio_t69_MPI4/t69.abi
- output file -> t69_MPI4.abo
- root for input files -> t69_MPI4i
- root for output files -> t69_MPI4o
@ -34,7 +34,7 @@
- mband = 4 mffmem = 1 mkmem = 1
mpw = 22 nfft = 1000 nkpt = 2
================================================================================
P This job should need less than 0.901 Mbytes of memory.
P This job should need less than 0.930 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
@ -51,7 +51,7 @@ _ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
- mband = 4 mffmem = 1 mkmem = 8
mpw = 43 nfft = 1000 nkpt = 32
================================================================================
P This job should need less than 0.794 Mbytes of memory.
P This job should need less than 0.822 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
@ -304,6 +304,10 @@ P mk1mem4 8
paral_rf2 0
paral_rf3 0
paral_rf4 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -410,8 +414,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
ecut(hartree)= 2.000 => boxcut(ratio)= 2.11655
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -429,8 +433,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
1 -0.525725
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -699,7 +703,6 @@ meta: {optdriver: 1, rfelfd: 2, }
ecut(hartree)= 2.000 => boxcut(ratio)= 2.11655
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t69_MPI4o_DS2_WFK
==> initialize data related to q vector <==
@ -716,7 +719,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t69_MPI4o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -734,19 +736,19 @@ tolerances: {tolwfr: 1.00E-22, }
ETOT 3 -10.626425824286 -6.032E-05 9.714E-07 0.000E+00
ETOT 4 -10.626426108436 -2.841E-07 2.131E-09 0.000E+00
ETOT 5 -10.626426110016 -1.580E-09 3.759E-11 0.000E+00
ETOT 6 -10.626426110026 -9.843E-12 8.480E-14 0.000E+00
ETOT 7 -10.626426110026 -6.395E-14 1.785E-15 0.000E+00
ETOT 6 -10.626426110026 -9.846E-12 8.480E-14 0.000E+00
ETOT 7 -10.626426110026 -6.040E-14 1.785E-15 0.000E+00
ETOT 8 -10.626426110026 5.329E-15 4.116E-18 0.000E+00
ETOT 9 -10.626426110026 3.553E-15 8.632E-20 0.000E+00
ETOT 10 -10.626426110026 -1.776E-15 2.160E-22 0.000E+00
ETOT 11 -10.626426110026 -3.553E-15 8.375E-23 0.000E+00
ETOT 9 -10.626426110026 -7.105E-15 8.632E-20 0.000E+00
ETOT 10 -10.626426110026 5.329E-15 2.160E-22 0.000E+00
ETOT 11 -10.626426110026 1.776E-15 8.375E-23 0.000E+00
At SCF step 11 max residual= 8.38E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.496E-24; max= 83.752E-24
Mean square residual over all n,k,spin= 49.498E-24; max= 83.752E-24
dfpt_looppert : ek2= 1.6865112540E+01
f-sum rule ratio= 1.0651054134E+00
prteigrs : about to open file t69_MPI4t_1WF1_EIG
@ -826,7 +828,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
ecut(hartree)= 2.000 => boxcut(ratio)= 2.11655
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t69_MPI4o_DS2_WFK
==> initialize data related to q vector <==
@ -876,7 +877,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t69_MPI4o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -896,8 +896,8 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 5 5.8410907215147 -8.132E-07 1.764E-09 1.953E-06
ETOT 6 5.8410907022437 -1.927E-08 1.897E-11 2.873E-08
ETOT 7 5.8410907020514 -1.924E-10 7.269E-13 2.531E-10
ETOT 8 5.8410907020496 -1.794E-12 4.847E-15 3.077E-12
ETOT 9 5.8410907020495 -2.842E-14 9.804E-17 8.792E-15
ETOT 8 5.8410907020496 -1.783E-12 4.847E-15 3.077E-12
ETOT 9 5.8410907020496 -2.487E-14 9.804E-17 8.792E-15
At SCF step 9 max residual= 9.80E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t69_MPI4o_DS3_1WF7
@ -936,7 +936,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t69_MPI4o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -950,15 +949,15 @@ tolerances: {tolwfr: 1.00E-16, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 22.018963427331 -9.337E+01 2.985E-01 1.112E+03
ETOT 2 5.9282810107281 -1.609E+01 4.886E-02 5.290E+00
ETOT 2 5.9282810107282 -1.609E+01 4.886E-02 5.290E+00
ETOT 3 5.8404152919756 -8.787E-02 1.578E-04 1.595E-01
ETOT 4 5.8391576952876 -1.258E-03 4.503E-06 1.671E-03
ETOT 5 5.8391483510964 -9.344E-06 2.390E-08 1.068E-05
ETOT 6 5.8391482914962 -5.960E-08 6.501E-11 8.487E-08
ETOT 7 5.8391482909901 -5.061E-10 2.146E-12 2.265E-09
ETOT 8 5.8391482909735 -1.654E-11 2.447E-14 9.990E-12
ETOT 9 5.8391482909737 1.705E-13 3.151E-16 6.709E-14
ETOT 10 5.8391482909735 -1.705E-13 9.820E-17 2.252E-15
ETOT 5 5.8391483510963 -9.344E-06 2.390E-08 1.068E-05
ETOT 6 5.8391482914961 -5.960E-08 6.501E-11 8.487E-08
ETOT 7 5.8391482909900 -5.061E-10 2.146E-12 2.265E-09
ETOT 8 5.8391482909735 -1.650E-11 2.447E-14 9.990E-12
ETOT 9 5.8391482909737 2.274E-13 3.151E-16 6.709E-14
ETOT 10 5.8391482909736 -1.563E-13 9.820E-17 2.252E-15
At SCF step 10 max residual= 9.82E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t69_MPI4o_DS3_1WF7
@ -996,7 +995,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t69_MPI4o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1016,10 +1014,10 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 -167.76497549137 -2.533E-04 1.392E-06 5.191E-04
ETOT 5 -167.76497890460 -3.413E-06 8.625E-09 7.366E-06
ETOT 6 -167.76497894493 -4.034E-08 7.880E-11 1.217E-07
ETOT 7 -167.76497894566 -7.271E-10 1.663E-12 1.673E-09
ETOT 8 -167.76497894567 -9.976E-12 2.205E-14 2.426E-11
ETOT 7 -167.76497894566 -7.270E-10 1.663E-12 1.673E-09
ETOT 8 -167.76497894567 -1.000E-11 2.205E-14 2.426E-11
ETOT 9 -167.76497894567 -1.990E-13 3.452E-16 1.188E-13
ETOT 10 -167.76497894567 1.137E-13 9.965E-17 7.468E-15
ETOT 10 -167.76497894567 2.842E-14 9.965E-17 7.468E-15
At SCF step 10 max residual= 9.97E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t69_MPI4o_DS3_1WF7
@ -1060,7 +1058,7 @@ tolerances: {tolwfr: 1.00E-16, }
1 1 2 2 -2.9204632601 -0.0000000000
1 1 3 2 -2.9204632601 -0.0000000000
1 1 1 4 -7.2408178414 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 2.9205453455 0.0000000000
@ -1071,7 +1069,7 @@ tolerances: {tolwfr: 1.00E-16, }
2 1 3 2 -2.9204632601 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -7.2408178414 0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 2.9205453455 0.0000000000
3 1 2 1 2.9205453455 0.0000000000
@ -1080,7 +1078,7 @@ tolerances: {tolwfr: 1.00E-16, }
3 1 2 2 -2.9204632601 0.0000000000
3 1 3 2 -5.8409265202 -0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 -7.2408178414 0.0000000000
1 2 1 1 -5.8409264579 0.0000000000
@ -1090,7 +1088,7 @@ tolerances: {tolwfr: 1.00E-16, }
1 2 2 2 2.9195741966 0.0000000000
1 2 3 2 2.9195741966 0.0000000000
1 2 1 4 -46.2976366447 0.0000000000
1 2 2 4 -0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 -2.9204632290 0.0000000000
@ -1099,9 +1097,9 @@ tolerances: {tolwfr: 1.00E-16, }
2 2 1 2 2.9195741966 0.0000000000
2 2 2 2 5.8391483932 0.0000000000
2 2 3 2 2.9195741966 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
2 2 2 4 -46.2976366447 0.0000000000
2 2 3 4 -0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 -2.9204632290 0.0000000000
3 2 2 1 -2.9204632290 -0.0000000000
@ -1110,14 +1108,14 @@ tolerances: {tolwfr: 1.00E-16, }
3 2 2 2 2.9195741966 0.0000000000
3 2 3 2 5.8391483932 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
3 2 3 4 -46.2976366447 0.0000000000
1 4 1 1 -7.2408177994 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 2 1 -0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -46.2976364606 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 4 -167.7649789732 0.0000000000
1 4 2 4 55.9216596577 0.0000000000
@ -1125,10 +1123,10 @@ tolerances: {tolwfr: 1.00E-16, }
2 4 1 1 -0.0000000000 0.0000000000
2 4 2 1 -7.2408177994 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 -46.2976364606 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 1 4 55.9216596577 0.0000000000
2 4 2 4 -167.7649789732 0.0000000000
2 4 3 4 55.9216596577 0.0000000000
@ -1137,7 +1135,7 @@ tolerances: {tolwfr: 1.00E-16, }
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -7.2408177994 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 -46.2976364606 0.0000000000
3 4 1 4 55.9216596577 0.0000000000
3 4 2 4 55.9216596577 0.0000000000
@ -1166,7 +1164,7 @@ tolerances: {tolwfr: 1.00E-16, }
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.1039709984 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 -0.1039680762 -0.0000000000
@ -1187,7 +1185,7 @@ tolerances: {tolwfr: 1.00E-16, }
3 2 1 1 -0.0000000000 -0.0000000000
3 2 2 1 -0.0000000000 -0.0000000000
3 2 3 1 -0.1039680751 0.0000000000
3 2 1 2 -0.0000000000 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.1039364257 0.0000000000
@ -1196,15 +1194,15 @@ tolerances: {tolwfr: 1.00E-16, }
dir pert dir pert real part imaginary part
1 4 1 4 7.7171385362 -0.0000000000
1 4 2 4 -0.0000000000 -0.0000000000
1 4 3 4 -0.0000000000 -0.0000000000
1 4 2 4 0.0000000000 -0.0000000000
1 4 3 4 0.0000000000 -0.0000000000
2 4 1 4 -0.0000000000 -0.0000000000
2 4 1 4 0.0000000000 -0.0000000000
2 4 2 4 7.7171385362 -0.0000000000
2 4 3 4 -0.0000000000 -0.0000000000
2 4 3 4 0.0000000000 -0.0000000000
3 4 1 4 -0.0000000000 -0.0000000000
3 4 2 4 -0.0000000000 -0.0000000000
3 4 1 4 0.0000000000 -0.0000000000
3 4 2 4 0.0000000000 -0.0000000000
3 4 3 4 7.7171385362 -0.0000000000
Effective charges, in cartesian coordinates,
@ -1217,20 +1215,20 @@ tolerances: {tolwfr: 1.00E-16, }
2 1 1 4 -0.0000000000 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
1 2 1 4 -2.3684977255 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
3 2 1 4 -0.0000000000 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
2 1 2 4 1.8475880485 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
1 2 2 4 -0.0000000000 0.0000000000
2 2 2 4 -2.3684977255 0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 3 4 1.8475880485 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
1 2 3 4 -0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 3 4 -2.3684977255 0.0000000000
@ -1246,10 +1244,10 @@ tolerances: {tolwfr: 1.00E-16, }
1 4 2 1 0.0000000000 0.0000000000
2 4 2 1 1.8475880552 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 2 1 -0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
3 4 3 1 1.8475880552 0.0000000000
1 4 1 2 -2.3684976962 0.0000000000
@ -1514,6 +1512,10 @@ P mk1mem4 8
paral_rf2 0
paral_rf3 0
paral_rf4 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -1679,10 +1681,10 @@ P mk1mem4 8
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 1.5 wall= 1.6
- Proc. 0 individual time (sec): cpu= 1.8 wall= 2.0
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 6.0 wall= 6.1
+Overall time at end (sec) : cpu= 7.4 wall= 7.5

139
tests/paral/Refs/t51_MPI1.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h18 )
.Starting date : Wed 4 May 2022.
- ( at 01h21 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI1/paral_t51_MPI1-t52_MPI1-t53_MPI1/t51.in
- output file -> t51_MPI1.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t51_MPI1-t52_MPI1-t53_MPI1/t51.abi
- output file -> t51_MPI1.abo
- root for input files -> t51_MPI1i
- root for output files -> t51_MPI1o
@ -34,18 +34,18 @@
- mband = 6 mffmem = 1 mkmem = 10
mpw = 168 nfft = 4096 nkpt = 10
================================================================================
P This job should need less than 2.524 Mbytes of memory.
P This job should need less than 2.641 Mbytes of memory.
P Max. in main chain + fourwf.f
P 33 blocks of mpw integer numbers, for 0.021 Mbytes.
P 143 blocks of mpw real(dp) numbers, for 0.183 Mbytes.
P 137 blocks of mpw real(dp) numbers, for 0.176 Mbytes.
P 2 blocks of nfft integer numbers, for 0.031 Mbytes.
P 34 blocks of nfft real(dp) numbers, for 1.063 Mbytes.
P 38 blocks of nfft real(dp) numbers, for 1.188 Mbytes.
P Additional real(dp) numbers, for 0.256 Mbytes.
P With residue estimated to be 0.969 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 2.524 Mbytes.
P Main chain + nonlop.f + opernl.f 2.452 Mbytes.
P Main chain + fourwf.f 2.641 Mbytes.
P Main chain + nonlop.f + opernl.f 2.569 Mbytes.
P XC chain 2.281 Mbytes.
P mkrho chain 2.366 Mbytes.
P fourdp chain 2.328 Mbytes.
@ -175,8 +175,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10256
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -946,25 +946,25 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
Mean square residual over all n,k,spin= 11.257E-12; max= 64.579E-11
-0.1250 -0.2500 0.0000 1 9.41894E-21 kpt; spin; max resid(k); each band:
2.76E-23 5.72E-23 1.48E-24 8.54E-23 3.93E-23 9.42E-21
2.76E-23 5.72E-23 1.48E-24 8.54E-23 3.93E-23 9.42E-21
-0.1250 0.5000 0.0000 1 7.94416E-16 kpt; spin; max resid(k); each band:
2.56E-23 4.78E-23 3.19E-23 8.90E-24 7.88E-23 7.94E-16
2.56E-23 4.78E-23 3.19E-23 8.90E-24 7.88E-23 7.94E-16
-0.2500 -0.3750 0.0000 1 9.09887E-23 kpt; spin; max resid(k); each band:
3.35E-23 6.95E-23 3.77E-23 4.25E-25 9.10E-23 8.16E-23
3.35E-23 6.95E-23 3.77E-23 4.25E-25 9.10E-23 8.16E-23
-0.1250 -0.3750 0.1250 1 9.29836E-17 kpt; spin; max resid(k); each band:
5.15E-23 5.57E-23 3.57E-23 3.37E-23 1.68E-22 9.30E-17
5.15E-23 5.57E-23 3.57E-23 3.37E-23 1.68E-22 9.30E-17
-0.1250 0.2500 0.0000 1 7.21287E-16 kpt; spin; max resid(k); each band:
4.28E-23 2.13E-23 2.45E-23 3.11E-23 2.77E-17 7.21E-16
4.28E-23 2.13E-23 2.45E-23 3.11E-23 2.77E-17 7.21E-16
-0.2500 0.3750 0.0000 1 2.85708E-11 kpt; spin; max resid(k); each band:
5.94E-23 2.63E-23 2.79E-23 8.49E-24 1.01E-22 2.86E-11
5.94E-23 2.63E-23 2.79E-23 8.49E-24 1.01E-22 2.86E-11
-0.3750 0.5000 0.0000 1 9.60294E-23 kpt; spin; max resid(k); each band:
3.32E-23 3.70E-23 6.95E-23 5.93E-25 9.60E-23 4.07E-23
3.32E-23 3.70E-23 6.95E-23 5.93E-25 9.60E-23 4.07E-23
-0.2500 0.5000 0.1250 1 6.75567E-15 kpt; spin; max resid(k); each band:
3.75E-23 7.10E-23 3.46E-23 4.23E-23 7.90E-23 6.76E-15
3.75E-23 7.10E-23 3.46E-23 4.23E-23 7.90E-23 6.76E-15
-0.1250 0.0000 0.0000 1 6.45793E-10 kpt; spin; max resid(k); each band:
9.74E-24 1.14E-22 2.55E-21 2.13E-21 6.46E-10 3.10E-15
9.74E-24 1.14E-22 2.55E-21 2.13E-21 6.46E-10 3.10E-15
-0.3750 0.0000 0.0000 1 6.84341E-13 kpt; spin; max resid(k); each band:
4.50E-24 1.84E-24 2.44E-22 6.66E-22 3.32E-13 6.84E-13
4.50E-24 1.84E-24 2.44E-22 6.66E-22 3.32E-13 6.84E-13
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
@ -1178,63 +1178,64 @@ P mkmem 10
================================================================================
- Total cpu time (s,m,h): 0.7 0.01 0.000
- Total wall clock time (s,m,h): 0.7 0.01 0.000
- Total cpu time (s,m,h): 0.8 0.01 0.000
- Total wall clock time (s,m,h): 0.9 0.01 0.000
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 0.7, wall_time = 0.7
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.284 42.8 0.285 42.3 2870 -1.00 1.00 1.00
- invars2 0.037 5.5 0.037 5.5 1 -1.00 1.00 1.00
- nonlop(apply) 0.036 5.5 0.037 5.4 2870 -1.00 0.99 0.99
- projbd 0.021 3.2 0.022 3.2 4300 -1.00 0.99 0.99
- abinit(2) 0.018 2.7 0.018 2.7 1 -1.00 1.00 1.00
- getghc-other 0.017 2.6 0.016 2.4 -1 -1.00 1.05 1.05
- vtowfk(ssdiag) 0.014 2.1 0.014 2.1 -1 -1.00 1.00 1.00
- fourwf%(den) 0.011 1.7 0.011 1.7 230 -1.00 0.99 0.99
- ewald 0.009 1.4 0.009 1.3 1 -1.00 1.00 1.00
- scfcv-scprqt 0.009 1.3 0.009 1.4 10 -1.00 0.94 0.94
- stress 0.008 1.2 0.008 1.2 1 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.008 1.2 0.008 1.2 1 -1.00 1.00 1.00
- vtowfk(contrib) 0.005 0.8 0.005 0.8 100 -1.00 1.00 1.00
- fourdp 0.004 0.6 0.004 0.6 51 -1.00 0.99 0.99
- mkffnl 0.004 0.6 0.004 0.6 110 -1.00 0.99 0.99
- others (112) 0.010 1.5 0.010 1.5 -1 -1.00 1.00 1.00
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 0.8, wall_time = 0.9
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.344 41.2 0.346 38.6 2870 -1.00 0.99 0.99
- nonlop(apply) 0.047 5.6 0.047 5.3 2870 -1.00 0.99 0.99
- invars2 0.045 5.4 0.045 5.0 1 -1.00 1.00 1.00
- projbd 0.025 3.0 0.025 2.8 4300 -1.00 0.98 0.98
- abinit(2) 0.021 2.6 0.021 2.4 1 -1.00 0.99 0.99
- getghc-other 0.019 2.2 0.018 2.0 -1 -1.00 1.04 1.04
- vtowfk(ssdiag) 0.016 1.9 0.016 1.8 -1 -1.00 0.99 0.99
- fourwf%(den) 0.014 1.7 0.014 1.6 230 -1.00 0.99 0.99
- ewald 0.012 1.4 0.012 1.3 1 -1.00 0.99 0.99
- scfcv-scprqt 0.011 1.3 0.014 1.5 10 -1.00 0.82 0.82
- stress 0.010 1.2 0.010 1.1 1 -1.00 0.99 0.99
- ewald2 (+vdw_dftd) 0.009 1.1 0.009 1.0 1 -1.00 0.99 0.99
- vtowfk(contrib) 0.007 0.8 0.007 0.8 100 -1.00 0.99 0.99
- mkffnl 0.006 0.7 0.006 0.7 110 -1.00 0.99 0.99
- fourdp 0.005 0.6 0.005 0.6 51 -1.00 0.99 0.99
- others (124) 0.013 1.5 0.013 1.4 -1 -1.00 0.99 0.99
-<END_TIMER>
-
- subtotal 0.495 74.6 0.497 73.7 1.00 1.00
- subtotal 0.602 72.1 0.608 68.0 0.99 0.99
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 0.7, wall_time = 0.7
- cpu_time = 0.8, wall_time = 0.9
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.284 42.8 0.285 42.3 2870 -1.00 1.00 1.00
- invars2 0.037 5.5 0.037 5.5 1 -1.00 1.00 1.00
- nonlop(apply) 0.036 5.5 0.037 5.4 2870 -1.00 0.99 0.99
- projbd 0.021 3.2 0.022 3.2 4300 -1.00 0.99 0.99
- abinit(2) 0.018 2.7 0.018 2.7 1 -1.00 1.00 1.00
- getghc-other 0.017 2.6 0.016 2.4 -1 -1.00 1.05 1.05
- vtowfk(ssdiag) 0.014 2.1 0.014 2.1 -1 -1.00 1.00 1.00
- fourwf%(den) 0.011 1.7 0.011 1.7 230 -1.00 0.99 0.99
- ewald 0.009 1.4 0.009 1.3 1 -1.00 1.00 1.00
- scfcv-scprqt 0.009 1.3 0.009 1.4 10 -1.00 0.94 0.94
- stress 0.008 1.2 0.008 1.2 1 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.008 1.2 0.008 1.2 1 -1.00 1.00 1.00
- vtowfk(contrib) 0.005 0.8 0.005 0.8 100 -1.00 1.00 1.00
- fourdp 0.004 0.6 0.004 0.6 51 -1.00 0.99 0.99
- mkffnl 0.004 0.6 0.004 0.6 110 -1.00 0.99 0.99
- others (112) 0.010 1.5 0.010 1.5 -1 -1.00 1.00 1.00
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.344 41.2 0.346 38.6 2870 -1.00 0.99 0.99
- nonlop(apply) 0.047 5.6 0.047 5.3 2870 -1.00 0.99 0.99
- invars2 0.045 5.4 0.045 5.0 1 -1.00 1.00 1.00
- projbd 0.025 3.0 0.025 2.8 4300 -1.00 0.98 0.98
- abinit(2) 0.021 2.6 0.021 2.4 1 -1.00 0.99 0.99
- getghc-other 0.019 2.2 0.018 2.0 -1 -1.00 1.04 1.04
- vtowfk(ssdiag) 0.016 1.9 0.016 1.8 -1 -1.00 0.99 0.99
- fourwf%(den) 0.014 1.7 0.014 1.6 230 -1.00 0.99 0.99
- ewald 0.012 1.4 0.012 1.3 1 -1.00 0.99 0.99
- scfcv-scprqt 0.011 1.3 0.014 1.5 10 -1.00 0.82 0.82
- stress 0.010 1.2 0.010 1.1 1 -1.00 0.99 0.99
- ewald2 (+vdw_dftd) 0.009 1.1 0.009 1.0 1 -1.00 0.99 0.99
- vtowfk(contrib) 0.007 0.8 0.007 0.8 100 -1.00 0.99 0.99
- mkffnl 0.006 0.7 0.006 0.7 110 -1.00 0.99 0.99
- fourdp 0.005 0.6 0.005 0.6 51 -1.00 0.99 0.99
- others (124) 0.013 1.5 0.013 1.4 -1 -1.00 0.99 0.99
-<END_TIMER>
- subtotal 0.495 74.6 0.497 73.7 1.00 1.00
- subtotal 0.602 72.1 0.608 68.0 0.99 0.99
================================================================================
@ -1318,10 +1319,10 @@ P mkmem 10
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 0.7 wall= 0.7
- Proc. 0 individual time (sec): cpu= 0.8 wall= 0.9
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.7 wall= 0.7
.Delivered 1 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.8 wall= 0.9

100
tests/paral/Refs/t51_MPI10.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h54 )
.Starting date : Wed 4 May 2022.
- ( at 03h22 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI10/paral_t51_MPI10-t52_MPI10-t53_MPI10/t51.in
- output file -> t51_MPI10.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t51_MPI10-t52_MPI10-t53_MPI10/t51.abi
- output file -> t51_MPI10.abo
- root for input files -> t51_MPI10i
- root for output files -> t51_MPI10o
@ -34,18 +34,18 @@
- mband = 6 mffmem = 1 mkmem = 1
mpw = 168 nfft = 4096 nkpt = 10
================================================================================
P This job should need less than 2.368 Mbytes of memory.
P This job should need less than 2.485 Mbytes of memory.
P Max. in main chain + fourwf.f
P 6 blocks of mpw integer numbers, for 0.004 Mbytes.
P 35 blocks of mpw real(dp) numbers, for 0.045 Mbytes.
P 29 blocks of mpw real(dp) numbers, for 0.037 Mbytes.
P 2 blocks of nfft integer numbers, for 0.031 Mbytes.
P 34 blocks of nfft real(dp) numbers, for 1.063 Mbytes.
P 38 blocks of nfft real(dp) numbers, for 1.188 Mbytes.
P Additional real(dp) numbers, for 0.256 Mbytes.
P With residue estimated to be 0.969 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 2.368 Mbytes.
P Main chain + nonlop.f + opernl.f 2.296 Mbytes.
P Main chain + fourwf.f 2.485 Mbytes.
P Main chain + nonlop.f + opernl.f 2.414 Mbytes.
P XC chain 2.125 Mbytes.
P mkrho chain 2.211 Mbytes.
P fourdp chain 2.173 Mbytes.
@ -175,8 +175,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10256
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -946,25 +946,25 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
Mean square residual over all n,k,spin= 11.257E-12; max= 64.579E-11
-0.1250 -0.2500 0.0000 1 9.41892E-21 kpt; spin; max resid(k); each band:
2.75E-23 5.72E-23 1.48E-24 8.54E-23 3.93E-23 9.42E-21
2.75E-23 5.72E-23 1.48E-24 8.54E-23 3.93E-23 9.42E-21
-0.1250 0.5000 0.0000 1 7.94416E-16 kpt; spin; max resid(k); each band:
2.56E-23 4.78E-23 3.19E-23 8.90E-24 7.88E-23 7.94E-16
2.56E-23 4.78E-23 3.19E-23 8.90E-24 7.88E-23 7.94E-16
-0.2500 -0.3750 0.0000 1 9.09902E-23 kpt; spin; max resid(k); each band:
3.35E-23 6.95E-23 3.77E-23 4.25E-25 9.10E-23 8.16E-23
3.35E-23 6.95E-23 3.77E-23 4.25E-25 9.10E-23 8.16E-23
-0.1250 -0.3750 0.1250 1 9.29836E-17 kpt; spin; max resid(k); each band:
5.15E-23 5.57E-23 3.57E-23 3.37E-23 1.68E-22 9.30E-17
5.15E-23 5.57E-23 3.57E-23 3.37E-23 1.68E-22 9.30E-17
-0.1250 0.2500 0.0000 1 7.21287E-16 kpt; spin; max resid(k); each band:
4.28E-23 2.13E-23 2.45E-23 3.11E-23 2.77E-17 7.21E-16
4.28E-23 2.13E-23 2.45E-23 3.11E-23 2.77E-17 7.21E-16
-0.2500 0.3750 0.0000 1 2.85708E-11 kpt; spin; max resid(k); each band:
5.94E-23 2.63E-23 2.79E-23 8.49E-24 1.01E-22 2.86E-11
5.94E-23 2.63E-23 2.79E-23 8.49E-24 1.01E-22 2.86E-11
-0.3750 0.5000 0.0000 1 9.60310E-23 kpt; spin; max resid(k); each band:
3.32E-23 3.70E-23 6.95E-23 5.93E-25 9.60E-23 4.07E-23
3.32E-23 3.70E-23 6.95E-23 5.93E-25 9.60E-23 4.07E-23
-0.2500 0.5000 0.1250 1 6.75567E-15 kpt; spin; max resid(k); each band:
3.75E-23 7.10E-23 3.46E-23 4.23E-23 7.90E-23 6.76E-15
3.75E-23 7.10E-23 3.46E-23 4.23E-23 7.90E-23 6.76E-15
-0.1250 0.0000 0.0000 1 6.45793E-10 kpt; spin; max resid(k); each band:
9.74E-24 1.14E-22 2.55E-21 2.13E-21 6.46E-10 3.10E-15
9.74E-24 1.14E-22 2.55E-21 2.13E-21 6.46E-10 3.10E-15
-0.3750 0.0000 0.0000 1 6.84278E-13 kpt; spin; max resid(k); each band:
4.50E-24 1.84E-24 2.44E-22 6.66E-22 3.32E-13 6.84E-13
4.50E-24 1.84E-24 2.44E-22 6.66E-22 3.32E-13 6.84E-13
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
@ -1182,19 +1182,20 @@ P mkmem 1
- Total wall clock time (s,m,h): 3.1 0.05 0.001
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 10, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 0.3, wall_time = 0.3
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 0.037 1.2 0.037 1.2 1 -1.00 1.00 1.00
- fourwf%(pot) 0.030 1.0 0.030 1.0 287 -1.00 0.99 0.99
- abinit(2) 0.028 0.9 0.028 0.9 1 -1.00 1.00 1.00
- others (124) 0.071 2.3 0.071 2.3 -1 -1.00 0.99 0.99
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 0.038 1.2 0.038 1.2 1 -1.00 1.00 1.00
- fourwf%(pot) 0.030 1.0 0.030 1.0 287 -1.00 1.00 1.00
- abinit(2) 0.020 0.7 0.020 0.6 1 -1.00 1.00 1.00
- others (136) 0.059 1.9 0.062 2.0 -1 -1.00 0.96 0.96
-<END_TIMER>
-
- subtotal 0.165 5.3 0.166 5.3 0.99 0.99
- subtotal 0.147 4.8 0.149 4.8 0.98 0.98
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
@ -1202,27 +1203,26 @@ P mkmem 1
-<BEGIN_TIMER mpi_nprocs = 10, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 3.1, wall_time = 3.1
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 0.404 13.1 0.406 13.0 10 -1.00 1.00 1.00
- fourwf%(pot) 0.302 9.8 0.303 9.7 2870 -1.00 0.99 0.99
- abinit(2) 0.240 7.8 0.241 7.7 10 -1.00 1.00 1.00
- scfcv-scprqt 0.110 3.6 0.111 3.6 100 -1.00 0.99 0.99
- ewald 0.097 3.1 0.098 3.1 10 -1.00 1.00 1.00
- stress 0.082 2.6 0.082 2.6 10 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.078 2.5 0.078 2.5 10 -1.00 1.00 1.00
- mkrho/= 0.058 1.9 0.059 1.9 200 -1.00 1.00 1.00
- vtorho(MPI) 0.051 1.6 0.051 1.6 100 -1.00 1.00 1.00
- nonlop(apply) 0.040 1.3 0.040 1.3 2870 -1.00 0.99 0.99
- fourdp 0.040 1.3 0.040 1.3 510 -1.00 0.99 0.99
- projbd 0.025 0.8 0.026 0.8 4300 -1.00 0.98 0.98
- xc:pot/=fourdp 0.024 0.8 0.025 0.8 110 -1.00 1.00 1.00
- symrhg(no FFT) 0.018 0.6 0.018 0.6 100 -1.00 1.00 1.00
- getghc-other 0.016 0.5 0.016 0.5 -10 -1.00 1.04 1.04
- others (112) 0.066 2.1 0.066 2.1 -1 -1.00 1.00 1.00
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 0.377 12.3 0.378 12.2 10 -1.00 1.00 1.00
- fourwf%(pot) 0.288 9.4 0.289 9.3 2870 -1.00 1.00 1.00
- abinit(2) 0.185 6.0 0.186 6.0 10 -1.00 1.00 1.00
- scfcv-scprqt 0.122 4.0 0.125 4.0 100 -1.00 0.98 0.98
- ewald 0.096 3.1 0.096 3.1 10 -1.00 1.00 1.00
- stress 0.080 2.6 0.081 2.6 10 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.077 2.5 0.077 2.5 10 -1.00 1.00 1.00
- nonlop(apply) 0.037 1.2 0.038 1.2 2870 -1.00 0.99 0.99
- fourdp 0.036 1.2 0.037 1.2 510 -1.00 1.00 1.00
- mkrho/= 0.030 1.0 0.030 1.0 200 -1.00 0.99 0.99
- xc:pot/=fourdp 0.025 0.8 0.025 0.8 110 -1.00 1.00 1.00
- projbd 0.023 0.7 0.023 0.7 4300 -1.00 0.99 0.99
- vtorho(MPI) 0.022 0.7 0.022 0.7 100 -1.00 1.00 1.00
- symrhg(no FFT) 0.017 0.5 0.017 0.5 100 -1.00 1.00 1.00
- others (125) 0.072 2.4 0.072 2.3 -1 -1.00 1.00 1.00
-<END_TIMER>
- subtotal 1.652 53.4 1.659 53.3 1.00 1.00
- subtotal 1.487 48.5 1.494 48.1 1.00 1.00
================================================================================
@ -1312,4 +1312,4 @@ P mkmem 1
Calculation completed.
.Delivered 0 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.2 wall= 3.3
+Overall time at end (sec) : cpu= 3.2 wall= 3.2

125
tests/paral/Refs/t51_MPI2.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h43 )
.Starting date : Wed 4 May 2022.
- ( at 01h44 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI2/paral_t51_MPI2-t52_MPI2-t53_MPI2/t51.in
- output file -> t51_MPI2.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t51_MPI2-t52_MPI2-t53_MPI2/t51.abi
- output file -> t51_MPI2.abo
- root for input files -> t51_MPI2i
- root for output files -> t51_MPI2o
@ -34,18 +34,18 @@
- mband = 6 mffmem = 1 mkmem = 5
mpw = 168 nfft = 4096 nkpt = 10
================================================================================
P This job should need less than 2.437 Mbytes of memory.
P This job should need less than 2.554 Mbytes of memory.
P Max. in main chain + fourwf.f
P 18 blocks of mpw integer numbers, for 0.012 Mbytes.
P 83 blocks of mpw real(dp) numbers, for 0.106 Mbytes.
P 77 blocks of mpw real(dp) numbers, for 0.099 Mbytes.
P 2 blocks of nfft integer numbers, for 0.031 Mbytes.
P 34 blocks of nfft real(dp) numbers, for 1.063 Mbytes.
P 38 blocks of nfft real(dp) numbers, for 1.188 Mbytes.
P Additional real(dp) numbers, for 0.256 Mbytes.
P With residue estimated to be 0.969 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 2.437 Mbytes.
P Main chain + nonlop.f + opernl.f 2.365 Mbytes.
P Main chain + fourwf.f 2.554 Mbytes.
P Main chain + nonlop.f + opernl.f 2.483 Mbytes.
P XC chain 2.194 Mbytes.
P mkrho chain 2.280 Mbytes.
P fourdp chain 2.242 Mbytes.
@ -175,8 +175,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10256
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -946,25 +946,25 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
Mean square residual over all n,k,spin= 11.257E-12; max= 64.579E-11
-0.1250 -0.2500 0.0000 1 9.41893E-21 kpt; spin; max resid(k); each band:
2.75E-23 5.72E-23 1.48E-24 8.54E-23 3.93E-23 9.42E-21
2.75E-23 5.72E-23 1.48E-24 8.54E-23 3.93E-23 9.42E-21
-0.1250 0.5000 0.0000 1 7.94416E-16 kpt; spin; max resid(k); each band:
2.56E-23 4.78E-23 3.19E-23 8.90E-24 7.88E-23 7.94E-16
2.56E-23 4.78E-23 3.19E-23 8.90E-24 7.88E-23 7.94E-16
-0.2500 -0.3750 0.0000 1 9.09899E-23 kpt; spin; max resid(k); each band:
3.35E-23 6.95E-23 3.77E-23 4.25E-25 9.10E-23 8.16E-23
3.35E-23 6.95E-23 3.77E-23 4.25E-25 9.10E-23 8.16E-23
-0.1250 -0.3750 0.1250 1 9.29836E-17 kpt; spin; max resid(k); each band:
5.15E-23 5.57E-23 3.57E-23 3.37E-23 1.68E-22 9.30E-17
5.15E-23 5.57E-23 3.57E-23 3.37E-23 1.68E-22 9.30E-17
-0.1250 0.2500 0.0000 1 7.21286E-16 kpt; spin; max resid(k); each band:
4.28E-23 2.13E-23 2.45E-23 3.11E-23 2.77E-17 7.21E-16
4.28E-23 2.13E-23 2.45E-23 3.11E-23 2.77E-17 7.21E-16
-0.2500 0.3750 0.0000 1 2.85708E-11 kpt; spin; max resid(k); each band:
5.94E-23 2.63E-23 2.79E-23 8.49E-24 1.01E-22 2.86E-11
5.94E-23 2.63E-23 2.79E-23 8.49E-24 1.01E-22 2.86E-11
-0.3750 0.5000 0.0000 1 9.60309E-23 kpt; spin; max resid(k); each band:
3.32E-23 3.70E-23 6.95E-23 5.93E-25 9.60E-23 4.07E-23
3.32E-23 3.70E-23 6.95E-23 5.93E-25 9.60E-23 4.07E-23
-0.2500 0.5000 0.1250 1 6.75567E-15 kpt; spin; max resid(k); each band:
3.75E-23 7.10E-23 3.46E-23 4.23E-23 7.90E-23 6.76E-15
3.75E-23 7.10E-23 3.46E-23 4.23E-23 7.90E-23 6.76E-15
-0.1250 0.0000 0.0000 1 6.45793E-10 kpt; spin; max resid(k); each band:
9.74E-24 1.14E-22 2.55E-21 2.13E-21 6.46E-10 3.10E-15
9.74E-24 1.14E-22 2.55E-21 2.13E-21 6.46E-10 3.10E-15
-0.3750 0.0000 0.0000 1 6.84314E-13 kpt; spin; max resid(k); each band:
4.50E-24 1.84E-24 2.44E-22 6.66E-22 3.32E-13 6.84E-13
4.50E-24 1.84E-24 2.44E-22 6.66E-22 3.32E-13 6.84E-13
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
@ -1178,61 +1178,54 @@ P mkmem 5
================================================================================
- Total cpu time (s,m,h): 1.8 0.03 0.000
- Total wall clock time (s,m,h): 4.4 0.07 0.001
- Total cpu time (s,m,h): 2.5 0.04 0.001
- Total wall clock time (s,m,h): 15.0 0.25 0.004
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 0.9, wall_time = 2.3
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.223 12.7 0.516 11.7 1436 -1.00 0.43 0.43
- mkrho/= 0.062 3.6 0.179 4.0 20 -1.00 0.35 0.35
- invars2 0.061 3.5 0.151 3.4 1 -1.00 0.41 0.41
- vtorho(MPI) 0.043 2.4 0.138 3.1 10 -1.00 0.31 0.31
- abinit(2) 0.034 1.9 0.051 1.1 1 -1.00 0.67 0.67
- nonlop(apply) 0.026 1.5 0.063 1.4 1436 -1.00 0.42 0.42
- scfcv-scprqt 0.017 1.0 0.080 1.8 10 -1.00 0.21 0.21
- projbd 0.015 0.8 0.059 1.3 2152 -1.00 0.25 0.25
- stress 0.014 0.8 0.042 0.9 1 -1.00 0.35 0.35
- ewald 0.013 0.8 0.032 0.7 1 -1.00 0.43 0.43
- ewald2 (+vdw_dftd) 0.013 0.8 0.041 0.9 1 -1.00 0.33 0.33
- getghc-other 0.011 0.6 0.038 0.8 -1 -1.00 0.29 0.29
- vtowfk(ssdiag) 0.010 0.5 0.028 0.6 -1 -1.00 0.35 0.35
- others (114) 0.035 2.0 0.081 1.8 -1 -1.00 0.44 0.44
-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 1.2, wall_time = 7.5
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.264 10.7 1.537 10.3 1436 -1.00 0.17 0.17
- mkrho/= 0.132 5.3 1.009 6.7 20 -1.00 0.13 0.13
- invars2 0.066 2.7 0.454 3.0 1 -1.00 0.15 0.15
- abinit(2) 0.037 1.5 0.180 1.2 1 -1.00 0.21 0.21
- nonlop(apply) 0.033 1.3 0.084 0.6 1436 -1.00 0.39 0.39
- vtorho(MPI) 0.027 1.1 0.590 3.9 10 -1.00 0.05 0.05
- projbd 0.017 0.7 0.197 1.3 2152 -1.00 0.09 0.09
- scfcv-scprqt 0.016 0.7 0.597 4.0 10 -1.00 0.03 0.03
- ewald 0.016 0.7 0.126 0.8 1 -1.00 0.13 0.13
- others (130) 0.085 3.5 0.107 0.7 -1 -1.00 0.80 0.80
-<END_TIMER>
-
- subtotal 0.579 33.0 1.496 33.8 0.39 0.39
- subtotal 0.695 28.2 4.880 32.6 0.14 0.14
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 1.8, wall_time = 4.4
- cpu_time = 2.5, wall_time = 15.0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.426 24.3 1.009 22.8 2870 -1.00 0.42 0.42
- vtorho(MPI) 0.141 8.0 0.377 8.5 20 -1.00 0.37 0.37
- mkrho/= 0.139 7.9 0.384 8.7 40 -1.00 0.36 0.36
- invars2 0.120 6.8 0.315 7.1 2 -1.00 0.38 0.38
- abinit(2) 0.060 3.4 0.115 2.6 2 -1.00 0.52 0.52
- scfcv-scprqt 0.054 3.1 0.237 5.4 20 -1.00 0.23 0.23
- nonlop(apply) 0.051 2.9 0.124 2.8 2870 -1.00 0.41 0.41
- projbd 0.029 1.6 0.109 2.5 4300 -1.00 0.26 0.26
- stress 0.027 1.6 0.073 1.6 2 -1.00 0.38 0.38
- ewald 0.026 1.5 0.062 1.4 2 -1.00 0.42 0.42
- ewald2 (+vdw_dftd) 0.026 1.5 0.071 1.6 2 -1.00 0.37 0.37
- getghc-other 0.020 1.1 0.046 1.0 -2 -1.00 0.43 0.43
- vtowfk(ssdiag) 0.017 1.0 0.053 1.2 -2 -1.00 0.32 0.32
- newkpt(excl. rwwf ) 0.010 0.6 0.046 1.0 -2 -1.00 0.22 0.22
- vtowfk(contrib) 0.009 0.5 0.027 0.6 100 -1.00 0.33 0.33
- others (112) 0.052 2.9 0.061 1.4 -1 -1.00 0.85 0.85
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.506 20.5 2.814 18.8 2870 -1.00 0.18 0.18
- mkrho/= 0.273 11.1 2.090 14.0 40 -1.00 0.13 0.13
- scfcv-scprqt 0.189 7.7 1.760 11.8 20 -1.00 0.11 0.11
- invars2 0.132 5.4 0.880 5.9 2 -1.00 0.15 0.15
- vtorho(MPI) 0.090 3.7 1.272 8.5 20 -1.00 0.07 0.07
- abinit(2) 0.065 2.6 0.340 2.3 2 -1.00 0.19 0.19
- nonlop(apply) 0.063 2.5 0.224 1.5 2870 -1.00 0.28 0.28
- projbd 0.033 1.4 0.213 1.4 4300 -1.00 0.16 0.16
- ewald 0.033 1.3 0.198 1.3 2 -1.00 0.17 0.17
- stress 0.025 1.0 0.091 0.6 2 -1.00 0.28 0.28
- ewald2 (+vdw_dftd) 0.024 1.0 0.090 0.6 2 -1.00 0.27 0.27
- others (128) 0.111 4.5 0.220 1.5 -1 -1.00 0.50 0.50
-<END_TIMER>
- subtotal 1.207 68.8 3.109 70.2 0.39 0.39
- subtotal 1.544 62.7 10.192 68.2 0.15 0.15
================================================================================
@ -1316,10 +1309,10 @@ P mkmem 5
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 0.9 wall= 2.3
- Proc. 0 individual time (sec): cpu= 1.3 wall= 8.0
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.8 wall= 4.5
+Overall time at end (sec) : cpu= 2.7 wall= 16.1

121
tests/paral/Refs/t51_MPI4.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h49 )
.Starting date : Wed 4 May 2022.
- ( at 01h50 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI4/paral_t51_MPI4-t52_MPI4-t53_MPI4/t51.in
- output file -> t51_MPI4.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t51_MPI4-t52_MPI4-t53_MPI4/t51.abi
- output file -> t51_MPI4.abo
- root for input files -> t51_MPI4i
- root for output files -> t51_MPI4o
@ -34,18 +34,18 @@
- mband = 6 mffmem = 1 mkmem = 3
mpw = 168 nfft = 4096 nkpt = 10
================================================================================
P This job should need less than 2.403 Mbytes of memory.
P This job should need less than 2.520 Mbytes of memory.
P Max. in main chain + fourwf.f
P 12 blocks of mpw integer numbers, for 0.008 Mbytes.
P 59 blocks of mpw real(dp) numbers, for 0.076 Mbytes.
P 53 blocks of mpw real(dp) numbers, for 0.068 Mbytes.
P 2 blocks of nfft integer numbers, for 0.031 Mbytes.
P 34 blocks of nfft real(dp) numbers, for 1.063 Mbytes.
P 38 blocks of nfft real(dp) numbers, for 1.188 Mbytes.
P Additional real(dp) numbers, for 0.256 Mbytes.
P With residue estimated to be 0.969 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 2.403 Mbytes.
P Main chain + nonlop.f + opernl.f 2.331 Mbytes.
P Main chain + fourwf.f 2.520 Mbytes.
P Main chain + nonlop.f + opernl.f 2.448 Mbytes.
P XC chain 2.159 Mbytes.
P mkrho chain 2.245 Mbytes.
P fourdp chain 2.207 Mbytes.
@ -175,8 +175,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10256
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -946,25 +946,25 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
Mean square residual over all n,k,spin= 11.257E-12; max= 64.579E-11
-0.1250 -0.2500 0.0000 1 9.41891E-21 kpt; spin; max resid(k); each band:
2.76E-23 5.72E-23 1.48E-24 8.54E-23 3.93E-23 9.42E-21
2.76E-23 5.72E-23 1.48E-24 8.54E-23 3.93E-23 9.42E-21
-0.1250 0.5000 0.0000 1 7.94416E-16 kpt; spin; max resid(k); each band:
2.56E-23 4.78E-23 3.19E-23 8.90E-24 7.88E-23 7.94E-16
2.56E-23 4.78E-23 3.19E-23 8.90E-24 7.88E-23 7.94E-16
-0.2500 -0.3750 0.0000 1 9.09892E-23 kpt; spin; max resid(k); each band:
3.35E-23 6.95E-23 3.77E-23 4.25E-25 9.10E-23 8.16E-23
3.35E-23 6.95E-23 3.77E-23 4.25E-25 9.10E-23 8.16E-23
-0.1250 -0.3750 0.1250 1 9.29836E-17 kpt; spin; max resid(k); each band:
5.15E-23 5.57E-23 3.57E-23 3.37E-23 1.68E-22 9.30E-17
5.15E-23 5.57E-23 3.57E-23 3.37E-23 1.68E-22 9.30E-17
-0.1250 0.2500 0.0000 1 7.21287E-16 kpt; spin; max resid(k); each band:
4.28E-23 2.13E-23 2.45E-23 3.11E-23 2.77E-17 7.21E-16
4.28E-23 2.13E-23 2.45E-23 3.11E-23 2.77E-17 7.21E-16
-0.2500 0.3750 0.0000 1 2.85708E-11 kpt; spin; max resid(k); each band:
5.94E-23 2.63E-23 2.79E-23 8.49E-24 1.01E-22 2.86E-11
5.94E-23 2.63E-23 2.79E-23 8.49E-24 1.01E-22 2.86E-11
-0.3750 0.5000 0.0000 1 9.60307E-23 kpt; spin; max resid(k); each band:
3.32E-23 3.70E-23 6.95E-23 5.93E-25 9.60E-23 4.07E-23
3.32E-23 3.70E-23 6.95E-23 5.93E-25 9.60E-23 4.07E-23
-0.2500 0.5000 0.1250 1 6.75567E-15 kpt; spin; max resid(k); each band:
3.75E-23 7.10E-23 3.46E-23 4.23E-23 7.90E-23 6.76E-15
3.75E-23 7.10E-23 3.46E-23 4.23E-23 7.90E-23 6.76E-15
-0.1250 0.0000 0.0000 1 6.45793E-10 kpt; spin; max resid(k); each band:
9.74E-24 1.14E-22 2.55E-21 2.13E-21 6.46E-10 3.10E-15
9.74E-24 1.14E-22 2.55E-21 2.13E-21 6.46E-10 3.10E-15
-0.3750 0.0000 0.0000 1 6.84324E-13 kpt; spin; max resid(k); each band:
4.50E-24 1.84E-24 2.44E-22 6.66E-22 3.32E-13 6.84E-13
4.50E-24 1.84E-24 2.44E-22 6.66E-22 3.32E-13 6.84E-13
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
@ -1178,55 +1178,56 @@ P mkmem 3
================================================================================
- Total cpu time (s,m,h): 1.7 0.03 0.000
- Total wall clock time (s,m,h): 1.7 0.03 0.000
- Total cpu time (s,m,h): 2.3 0.04 0.001
- Total wall clock time (s,m,h): 2.3 0.04 0.001
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 0.4, wall_time = 0.4
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.094 5.4 0.094 5.4 860 -1.00 0.99 0.99
- invars2 0.037 2.2 0.038 2.1 1 -1.00 1.00 1.00
- abinit(2) 0.036 2.1 0.036 2.1 1 -1.00 1.00 1.00
- nonlop(apply) 0.012 0.7 0.012 0.7 860 -1.00 0.99 0.99
- scfcv-scprqt 0.011 0.6 0.011 0.6 10 -1.00 0.97 0.97
- ewald 0.009 0.5 0.009 0.5 1 -1.00 1.00 1.00
- others (121) 0.056 3.2 0.056 3.2 -1 -1.00 1.00 1.00
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 0.6, wall_time = 0.6
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.105 4.6 0.106 4.5 860 -1.00 0.99 0.99
- invars2 0.045 2.0 0.045 1.9 1 -1.00 1.00 1.00
- mkrho/= 0.031 1.3 0.031 1.3 20 -1.00 1.00 1.00
- abinit(2) 0.025 1.1 0.026 1.1 1 -1.00 1.00 1.00
- nonlop(apply) 0.013 0.6 0.013 0.6 860 -1.00 0.99 0.99
- scfcv-scprqt 0.012 0.5 0.015 0.6 10 -1.00 0.82 0.82
- others (133) 0.071 3.1 0.071 3.1 -1 -1.00 1.00 1.00
-<END_TIMER>
-
- subtotal 0.255 14.7 0.256 14.7 1.00 1.00
- subtotal 0.302 13.3 0.306 13.2 0.99 0.99
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 1.7, wall_time = 1.7
- cpu_time = 2.3, wall_time = 2.3
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.299 17.2 0.300 17.2 2870 -1.00 1.00 1.00
- invars2 0.211 12.2 0.212 12.1 4 -1.00 1.00 1.00
- abinit(2) 0.123 7.1 0.124 7.1 4 -1.00 1.00 1.00
- vtorho(MPI) 0.117 6.7 0.117 6.7 40 -1.00 1.00 1.00
- scfcv-scprqt 0.046 2.7 0.046 2.7 40 -1.00 0.99 0.99
- ewald 0.039 2.2 0.039 2.2 4 -1.00 1.00 1.00
- nonlop(apply) 0.038 2.2 0.039 2.2 2870 -1.00 0.99 0.99
- stress 0.033 1.9 0.033 1.9 4 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.031 1.8 0.031 1.8 4 -1.00 1.00 1.00
- projbd 0.023 1.3 0.023 1.3 4300 -1.00 0.99 0.99
- mkrho/= 0.019 1.1 0.019 1.1 80 -1.00 1.00 1.00
- fourdp 0.016 0.9 0.016 0.9 204 -1.00 0.99 0.99
- getghc-other 0.015 0.9 0.015 0.8 -4 -1.00 1.05 1.05
- vtowfk(ssdiag) 0.014 0.8 0.014 0.8 -4 -1.00 1.00 1.00
- fourwf%(den) 0.013 0.7 0.013 0.7 230 -1.00 1.00 1.00
- xc:pot/=fourdp 0.010 0.6 0.010 0.6 44 -1.00 1.00 1.00
- others (111) 0.028 1.6 0.028 1.6 -1 -1.00 1.00 1.00
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.369 16.2 0.371 16.0 2870 -1.00 0.99 0.99
- invars2 0.249 10.9 0.250 10.8 4 -1.00 1.00 1.00
- abinit(2) 0.123 5.4 0.124 5.3 4 -1.00 0.99 0.99
- mkrho/= 0.091 4.0 0.091 3.9 80 -1.00 1.00 1.00
- vtorho(MPI) 0.071 3.1 0.072 3.1 40 -1.00 1.00 1.00
- ewald 0.057 2.5 0.057 2.5 4 -1.00 1.00 1.00
- scfcv-scprqt 0.052 2.3 0.055 2.4 40 -1.00 0.95 0.95
- stress 0.049 2.1 0.049 2.1 4 -1.00 1.00 1.00
- nonlop(apply) 0.048 2.1 0.049 2.1 2870 -1.00 0.99 0.99
- ewald2 (+vdw_dftd) 0.047 2.0 0.047 2.0 4 -1.00 1.00 1.00
- projbd 0.027 1.2 0.027 1.2 4300 -1.00 0.99 0.99
- fourdp 0.021 0.9 0.022 0.9 204 -1.00 1.00 1.00
- getghc-other 0.017 0.7 0.016 0.7 -4 -1.00 1.05 1.05
- fourwf%(den) 0.016 0.7 0.016 0.7 230 -1.00 0.99 0.99
- vtowfk(ssdiag) 0.015 0.7 0.015 0.7 -4 -1.00 1.00 1.00
- xc:pot/=fourdp 0.013 0.6 0.013 0.6 44 -1.00 1.00 1.00
- others (123) 0.040 1.7 0.040 1.7 -1 -1.00 0.99 0.99
-<END_TIMER>
- subtotal 1.075 62.0 1.079 61.7 1.00 1.00
- subtotal 1.304 57.2 1.313 56.6 0.99 0.99
================================================================================
@ -1310,10 +1311,10 @@ P mkmem 3
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 0.4 wall= 0.4
- Proc. 0 individual time (sec): cpu= 0.6 wall= 0.6
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.8 wall= 1.8
+Overall time at end (sec) : cpu= 2.3 wall= 2.4

56
tests/paral/Refs/t52_MPI1.abo
View File

@ -1,5 +1,5 @@
.Version 9.7.2 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,10 +14,10 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Thu 10 Feb 2022.
- ( at 14h07 )
.Starting date : Wed 4 May 2022.
- ( at 01h21 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/TestBot_MPI1/paral_t51_MPI1-t52_MPI1-t53_MPI1/t52.abi
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t51_MPI1-t52_MPI1-t53_MPI1/t52.abi
- output file -> t52_MPI1.abo
- root for input files -> t52_MPI1i
- root for output files -> t52_MPI1o
@ -223,8 +223,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10256
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -581,46 +581,46 @@ P mkmem 256
================================================================================
- Total cpu time (s,m,h): 12.2 0.20 0.003
- Total wall clock time (s,m,h): 12.3 0.21 0.003
- Total cpu time (s,m,h): 14.8 0.25 0.004
- Total wall clock time (s,m,h): 14.9 0.25 0.004
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 12.2, wall_time = 12.3
- cpu_time = 14.8, wall_time = 14.9
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 8.693 71.0 8.722 70.8 87909 -1.00 1.00 1.00
- nonlop(apply) 1.103 9.0 1.113 9.0 87909 -1.00 0.99 0.99
- projbd 0.546 4.5 0.551 4.5 126648 -1.00 0.99 0.99
- getghc-other 0.415 3.4 0.394 3.2 -1 -1.00 1.05 1.05
- vtowfk(ssdiag) 0.274 2.2 0.275 2.2 -1 -1.00 1.00 1.00
- invars2 0.067 0.5 0.067 0.5 2 -1.00 1.00 1.00
- others (133) 0.091 0.7 0.091 0.7 -1 -1.00 1.00 1.00
- fourwf%(pot) 10.460 70.7 10.527 70.5 87909 -1.00 0.99 0.99
- nonlop(apply) 1.355 9.2 1.371 9.2 87909 -1.00 0.99 0.99
- projbd 0.637 4.3 0.645 4.3 126648 -1.00 0.99 0.99
- getghc-other 0.517 3.5 0.494 3.3 -1 -1.00 1.05 1.05
- vtowfk(ssdiag) 0.357 2.4 0.359 2.4 -1 -1.00 1.00 1.00
- invars2 0.085 0.6 0.086 0.6 2 -1.00 1.00 1.00
- others (133) 0.117 0.8 0.117 0.8 -1 -1.00 0.99 0.99
-<END_TIMER>
-
- subtotal 11.189 91.4 11.213 91.0 1.00 1.00
- subtotal 13.530 91.4 13.599 91.0 0.99 0.99
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 12.2, wall_time = 12.3
- cpu_time = 14.8, wall_time = 14.9
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 8.693 71.0 8.722 70.8 87909 -1.00 1.00 1.00
- nonlop(apply) 1.103 9.0 1.113 9.0 87909 -1.00 0.99 0.99
- projbd 0.546 4.5 0.551 4.5 126648 -1.00 0.99 0.99
- getghc-other 0.415 3.4 0.394 3.2 -1 -1.00 1.05 1.05
- vtowfk(ssdiag) 0.274 2.2 0.275 2.2 -1 -1.00 1.00 1.00
- invars2 0.067 0.5 0.067 0.5 2 -1.00 1.00 1.00
- others (133) 0.091 0.7 0.091 0.7 -1 -1.00 1.00 1.00
- fourwf%(pot) 10.460 70.7 10.527 70.5 87909 -1.00 0.99 0.99
- nonlop(apply) 1.355 9.2 1.371 9.2 87909 -1.00 0.99 0.99
- projbd 0.637 4.3 0.645 4.3 126648 -1.00 0.99 0.99
- getghc-other 0.517 3.5 0.494 3.3 -1 -1.00 1.05 1.05
- vtowfk(ssdiag) 0.357 2.4 0.359 2.4 -1 -1.00 1.00 1.00
- invars2 0.085 0.6 0.086 0.6 2 -1.00 1.00 1.00
- others (133) 0.117 0.8 0.117 0.8 -1 -1.00 0.99 0.99
-<END_TIMER>
- subtotal 11.189 91.4 11.213 91.0 1.00 1.00
- subtotal 13.530 91.4 13.599 91.0 0.99 0.99
================================================================================
@ -704,10 +704,10 @@ P mkmem 256
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 12.2 wall= 12.3
- Proc. 0 individual time (sec): cpu= 14.8 wall= 14.9
================================================================================
Calculation completed.
.Delivered 53 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 12.2 wall= 12.3
+Overall time at end (sec) : cpu= 14.8 wall= 14.9

55
tests/paral/Refs/t52_MPI10.abo
View File

@ -1,5 +1,5 @@
.Version 9.7.2 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,10 +14,10 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Thu 10 Feb 2022.
- ( at 17h19 )
.Starting date : Wed 4 May 2022.
- ( at 03h22 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/TestBot_MPI10/paral_t51_MPI10-t52_MPI10-t53_MPI10/t52.abi
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t51_MPI10-t52_MPI10-t53_MPI10/t52.abi
- output file -> t52_MPI10.abo
- root for input files -> t52_MPI10i
- root for output files -> t52_MPI10o
@ -223,8 +223,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10256
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -581,45 +581,46 @@ P mkmem 26
================================================================================
- Total cpu time (s,m,h): 35.7 0.59 0.010
- Total wall clock time (s,m,h): 35.8 0.60 0.010
- Total cpu time (s,m,h): 16.7 0.28 0.005
- Total wall clock time (s,m,h): 16.8 0.28 0.005
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 10, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 3.5, wall_time = 3.6
- cpu_time = 1.6, wall_time = 1.7
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- vtorho(MPI) 1.510 4.2 1.515 4.2 2 -1.00 1.00 1.00
- fourwf%(pot) 1.051 2.9 1.057 3.0 8520 -1.00 0.99 0.99
- others (137) 0.462 1.3 0.463 1.3 -1 -1.00 1.00 1.00
- fourwf%(pot) 0.851 5.1 0.854 5.1 8520 -1.00 1.00 1.00
- vtorho(MPI) 0.166 1.0 0.166 1.0 2 -1.00 1.00 1.00
- nonlop(apply) 0.105 0.6 0.107 0.6 8520 -1.00 0.99 0.99
- others (136) 0.235 1.4 0.234 1.4 -1 -1.00 1.00 1.00
-<END_TIMER>
-
- subtotal 3.023 8.5 3.034 8.5 1.00 1.00
- subtotal 1.357 8.1 1.361 8.1 1.00 1.00
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 10, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 35.7, wall_time = 35.8
- cpu_time = 16.7, wall_time = 16.8
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- vtorho(MPI) 14.633 41.0 14.670 41.0 20 -1.00 1.00 1.00
- fourwf%(pot) 11.059 31.0 11.114 31.0 87909 -1.00 1.00 1.00
- nonlop(apply) 1.409 4.0 1.421 4.0 87909 -1.00 0.99 0.99
- invars2 0.925 2.6 0.928 2.6 20 -1.00 1.00 1.00
- projbd 0.668 1.9 0.675 1.9 126648 -1.00 0.99 0.99
- getghc-other 0.518 1.5 0.497 1.4 -10 -1.00 1.04 1.04
- vtowfk(ssdiag) 0.331 0.9 0.331 0.9 -10 -1.00 1.00 1.00
- abinit(2) 0.295 0.8 0.297 0.8 10 -1.00 1.00 1.00
- ewald 0.257 0.7 0.258 0.7 20 -1.00 1.00 1.00
- others (130) 0.165 0.5 0.165 0.5 -1 -1.00 1.00 1.00
- fourwf%(pot) 8.742 52.2 8.774 52.1 87909 -1.00 1.00 1.00
- vtorho(MPI) 1.323 7.9 1.326 7.9 20 -1.00 1.00 1.00
- nonlop(apply) 1.085 6.5 1.095 6.5 87909 -1.00 0.99 0.99
- invars2 0.686 4.1 0.687 4.1 20 -1.00 1.00 1.00
- projbd 0.527 3.1 0.532 3.2 126648 -1.00 0.99 0.99
- getghc-other 0.428 2.6 0.411 2.4 -10 -1.00 1.04 1.04
- vtowfk(ssdiag) 0.266 1.6 0.266 1.6 -10 -1.00 1.00 1.00
- ewald 0.192 1.1 0.192 1.1 20 -1.00 1.00 1.00
- abinit(2) 0.183 1.1 0.183 1.1 10 -1.00 1.00 1.00
- others (130) 0.103 0.6 0.104 0.6 -1 -1.00 1.00 1.00
-<END_TIMER>
- subtotal 30.260 84.8 30.356 84.7 1.00 1.00
- subtotal 13.534 80.8 13.571 80.6 1.00 1.00
================================================================================
@ -703,10 +704,10 @@ P mkmem 26
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 3.5 wall= 3.6
- Proc. 0 individual time (sec): cpu= 1.6 wall= 1.7
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 35.9 wall= 36.1
+Overall time at end (sec) : cpu= 16.9 wall= 17.0

57
tests/paral/Refs/t52_MPI2.abo
View File

@ -1,5 +1,5 @@
.Version 9.7.2 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,10 +14,10 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Thu 10 Feb 2022.
- ( at 16h59 )
.Starting date : Wed 4 May 2022.
- ( at 01h44 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/TestBot_MPI2/paral_t51_MPI2-t52_MPI2-t53_MPI2/t52.abi
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t51_MPI2-t52_MPI2-t53_MPI2/t52.abi
- output file -> t52_MPI2.abo
- root for input files -> t52_MPI2i
- root for output files -> t52_MPI2o
@ -223,8 +223,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10256
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -581,46 +581,47 @@ P mkmem 128
================================================================================
- Total cpu time (s,m,h): 33.9 0.56 0.009
- Total wall clock time (s,m,h): 92.8 1.55 0.026
- Total cpu time (s,m,h): 16.6 0.28 0.005
- Total wall clock time (s,m,h): 99.6 1.66 0.028
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 15.4, wall_time = 46.5
- cpu_time = 8.3, wall_time = 49.9
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 10.156 30.0 30.968 33.4 44361 -1.00 0.33 0.33
- nonlop(apply) 1.556 4.6 4.632 5.0 44361 -1.00 0.34 0.34
- projbd 0.647 1.9 2.008 2.2 63702 -1.00 0.32 0.32
- getghc-other 0.549 1.6 1.460 1.6 -1 -1.00 0.38 0.38
- vtowfk(ssdiag) 0.368 1.1 0.971 1.0 -1 -1.00 0.38 0.38
- others (134) 0.350 1.0 1.108 1.2 -1 -1.00 0.32 0.32
- fourwf%(pot) 5.572 33.5 33.014 33.2 44361 -1.00 0.17 0.17
- nonlop(apply) 0.714 4.3 4.728 4.7 44361 -1.00 0.15 0.15
- projbd 0.317 1.9 2.026 2.0 63702 -1.00 0.16 0.16
- getghc-other 0.246 1.5 1.440 1.4 -1 -1.00 0.17 0.17
- vtowfk(ssdiag) 0.159 1.0 1.055 1.1 -1 -1.00 0.15 0.15
- invars2 0.123 0.7 0.788 0.8 2 -1.00 0.16 0.16
- others (133) 0.161 1.0 0.860 0.9 -1 -1.00 0.19 0.19
-<END_TIMER>
-
- subtotal 13.625 40.2 41.147 44.3 0.33 0.33
- subtotal 7.292 43.8 43.911 44.1 0.17 0.17
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 33.9, wall_time = 92.8
- cpu_time = 16.6, wall_time = 99.6
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 19.415 57.3 54.628 58.9 87909 -1.00 0.36 0.36
- vtorho(MPI) 4.520 13.3 11.152 12.0 4 -1.00 0.41 0.41
- nonlop(apply) 2.844 8.4 7.799 8.4 87909 -1.00 0.36 0.36
- projbd 1.203 3.5 3.260 3.5 126648 -1.00 0.37 0.37
- getghc-other 1.031 3.0 2.480 2.7 -2 -1.00 0.42 0.42
- vtowfk(ssdiag) 0.675 2.0 1.741 1.9 -2 -1.00 0.39 0.39
- invars2 0.312 0.9 0.885 1.0 4 -1.00 0.35 0.35
- others (132) 0.350 1.0 1.027 1.1 -1 -1.00 0.34 0.34
- fourwf%(pot) 10.965 65.9 65.058 65.3 87909 -1.00 0.17 0.17
- nonlop(apply) 1.384 8.3 8.984 9.0 87909 -1.00 0.15 0.15
- projbd 0.621 3.7 4.333 4.4 126648 -1.00 0.14 0.14
- getghc-other 0.489 2.9 2.612 2.6 -2 -1.00 0.19 0.19
- vtowfk(ssdiag) 0.305 1.8 1.861 1.9 -2 -1.00 0.16 0.16
- vtorho(MPI) 0.292 1.8 1.886 1.9 4 -1.00 0.15 0.15
- invars2 0.257 1.5 1.633 1.6 4 -1.00 0.16 0.16
- others (132) 0.271 1.6 1.417 1.4 -1 -1.00 0.19 0.19
-<END_TIMER>
- subtotal 30.350 89.5 82.973 89.4 0.37 0.37
- subtotal 14.583 87.7 87.782 88.2 0.17 0.17
================================================================================
@ -704,10 +705,10 @@ P mkmem 128
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 15.4 wall= 46.5
- Proc. 0 individual time (sec): cpu= 8.3 wall= 49.9
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 34.0 wall= 93.0
+Overall time at end (sec) : cpu= 16.7 wall= 99.8

57
tests/paral/Refs/t52_MPI4.abo
View File

@ -1,5 +1,5 @@
.Version 9.7.2 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,10 +14,10 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Thu 10 Feb 2022.
- ( at 17h12 )
.Starting date : Wed 4 May 2022.
- ( at 01h50 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/TestBot_MPI4/paral_t51_MPI4-t52_MPI4-t53_MPI4/t52.abi
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t51_MPI4-t52_MPI4-t53_MPI4/t52.abi
- output file -> t52_MPI4.abo
- root for input files -> t52_MPI4i
- root for output files -> t52_MPI4o
@ -223,8 +223,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10256
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -581,47 +581,46 @@ P mkmem 64
================================================================================
- Total cpu time (s,m,h): 18.7 0.31 0.005
- Total wall clock time (s,m,h): 18.8 0.31 0.005
- Total cpu time (s,m,h): 22.6 0.38 0.006
- Total wall clock time (s,m,h): 22.7 0.38 0.006
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 4.6, wall_time = 4.7
- cpu_time = 5.6, wall_time = 5.7
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 2.785 14.9 2.811 14.9 21278 -1.00 0.99 0.99
- nonlop(apply) 0.455 2.4 0.462 2.5 21278 -1.00 0.98 0.98
- projbd 0.190 1.0 0.194 1.0 30806 -1.00 0.98 0.98
- getghc-other 0.158 0.8 0.138 0.7 -1 -1.00 1.14 1.14
- vtorho(MPI) 0.110 0.6 0.110 0.6 2 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.099 0.5 0.100 0.5 -1 -1.00 1.00 1.00
- others (133) 0.168 0.9 0.169 0.9 -1 -1.00 0.99 0.99
- fourwf%(pot) 2.555 11.3 2.568 11.3 21278 -1.00 0.99 0.99
- vtorho(MPI) 1.598 7.1 1.603 7.1 2 -1.00 1.00 1.00
- nonlop(apply) 0.328 1.5 0.331 1.5 21278 -1.00 0.99 0.99
- projbd 0.155 0.7 0.157 0.7 30806 -1.00 0.99 0.99
- others (135) 0.353 1.6 0.349 1.5 -1 -1.00 1.01 1.01
-<END_TIMER>
-
- subtotal 3.966 21.2 3.984 21.2 1.00 1.00
- subtotal 4.990 22.1 5.009 22.1 1.00 1.00
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 18.7, wall_time = 18.8
- cpu_time = 22.6, wall_time = 22.7
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 8.771 46.9 8.834 47.0 87909 -1.00 0.99 0.99
- vtorho(MPI) 4.122 22.0 4.129 22.0 8 -1.00 1.00 1.00
- nonlop(apply) 1.314 7.0 1.332 7.1 87909 -1.00 0.99 0.99
- projbd 0.584 3.1 0.592 3.1 126648 -1.00 0.99 0.99
- getghc-other 0.485 2.6 0.437 2.3 -4 -1.00 1.11 1.11
- invars2 0.301 1.6 0.302 1.6 8 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.299 1.6 0.299 1.6 -4 -1.00 1.00 1.00
- others (132) 0.265 1.4 0.266 1.4 -1 -1.00 1.00 1.00
- fourwf%(pot) 11.816 52.4 11.883 52.3 87909 -1.00 0.99 0.99
- vtorho(MPI) 4.172 18.5 4.187 18.4 8 -1.00 1.00 1.00
- nonlop(apply) 1.518 6.7 1.533 6.8 87909 -1.00 0.99 0.99
- projbd 0.710 3.1 0.719 3.2 126648 -1.00 0.99 0.99
- getghc-other 0.572 2.5 0.549 2.4 -4 -1.00 1.04 1.04
- invars2 0.420 1.9 0.422 1.9 8 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.363 1.6 0.364 1.6 -4 -1.00 1.00 1.00
- ewald 0.114 0.5 0.114 0.5 8 -1.00 1.00 1.00
- others (131) 0.225 1.0 0.226 1.0 -1 -1.00 1.00 1.00
-<END_TIMER>
- subtotal 16.141 86.3 16.191 86.1 1.00 1.00
- subtotal 19.909 88.3 19.995 88.1 1.00 1.00
================================================================================
@ -705,10 +704,10 @@ P mkmem 64
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 4.6 wall= 4.7
- Proc. 0 individual time (sec): cpu= 5.6 wall= 5.7
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 18.8 wall= 18.9
+Overall time at end (sec) : cpu= 22.6 wall= 22.8

124
tests/paral/Refs/t53_MPI1.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h18 )
.Starting date : Wed 4 May 2022.
- ( at 01h21 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI1/paral_t51_MPI1-t52_MPI1-t53_MPI1/t53.in
- output file -> t53_MPI1.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t51_MPI1-t52_MPI1-t53_MPI1/t53.abi
- output file -> t53_MPI1.abo
- root for input files -> t53_MPI1i
- root for output files -> t53_MPI1o
@ -179,6 +179,7 @@ P mk1mem 256
prtocc : prtvol=0, do not print more k-points.
occopt 4
optdriver 1
prtpot 1
qpt 2.50000000E-01 -1.25000000E-01 1.25000000E-01
rfdir 1 1 1
rfphon 1
@ -260,8 +261,8 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 10.000 => boxcut(ratio)= 2.03844
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -285,7 +286,6 @@ meta: {optdriver: 1, rfphon: 1, }
-1.79732697E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI1i_WFK
==> initialize data related to q vector <==
@ -304,10 +304,8 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI1i_WFK
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI1i_WFQ
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
@ -323,11 +321,11 @@ tolerances: {tolvrs: 1.00E-10, }
-ETOT 1 197.60420709266 1.761E+02 2.429E-01 4.864E+05
ETOT 2 8.0044274366928 -1.896E+02 2.082E-01 1.722E+04
ETOT 3 0.99970088302933 -7.005E+00 5.732E-03 3.211E+00
ETOT 4 0.99825835121813 -1.443E-03 2.641E-06 1.487E-02
ETOT 5 0.99825030278487 -8.048E-06 1.319E-08 4.531E-05
ETOT 4 0.99825835121815 -1.443E-03 2.641E-06 1.487E-02
ETOT 5 0.99825030278485 -8.048E-06 1.319E-08 4.531E-05
ETOT 6 0.99825027616077 -2.662E-08 6.286E-11 2.092E-07
ETOT 7 0.99825027601079 -1.500E-10 3.427E-13 1.295E-09
ETOT 8 0.99825027600960 -1.194E-12 2.536E-15 9.494E-12
ETOT 8 0.99825027600959 -1.197E-12 2.536E-15 9.494E-12
At SCF step 8 vres2 = 9.49E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
@ -364,10 +362,8 @@ tolerances: {tolvrs: 1.00E-10, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI1i_WFK
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI1i_WFQ
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
@ -382,12 +378,12 @@ tolerances: {tolvrs: 1.00E-10, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 50.252500037100 3.514E+01 1.274E-01 1.221E+05
ETOT 2 2.3463569086753 -4.791E+01 5.218E-02 4.204E+03
ETOT 3 0.63141359257706 -1.715E+00 1.445E-03 2.176E+00
ETOT 3 0.63141359257711 -1.715E+00 1.445E-03 2.176E+00
ETOT 4 0.63042969688920 -9.839E-04 1.493E-06 6.962E-03
ETOT 5 0.63042598288115 -3.714E-06 6.263E-09 3.741E-05
ETOT 5 0.63042598288116 -3.714E-06 6.263E-09 3.741E-05
ETOT 6 0.63042596264474 -2.024E-08 4.508E-11 1.437E-07
ETOT 7 0.63042596256807 -7.667E-11 1.635E-13 5.774E-10
ETOT 8 0.63042596256759 -4.761E-13 1.431E-15 5.005E-12
ETOT 8 0.63042596256761 -4.512E-13 1.431E-15 5.005E-12
At SCF step 8 vres2 = 5.00E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
@ -425,10 +421,8 @@ tolerances: {tolvrs: 1.00E-10, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI1i_WFK
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI1i_WFQ
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
@ -443,12 +437,12 @@ tolerances: {tolvrs: 1.00E-10, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 49.866112311378 3.644E+01 7.927E-02 1.215E+05
ETOT 2 2.4865587432183 -4.738E+01 5.189E-02 4.409E+03
ETOT 3 0.69608788195637 -1.790E+00 1.456E-03 6.692E-01
ETOT 4 0.69578461398436 -3.033E-04 4.968E-07 2.002E-03
ETOT 5 0.69578337375208 -1.240E-06 2.948E-09 6.709E-06
ETOT 6 0.69578336977907 -3.973E-09 1.016E-11 5.704E-08
ETOT 7 0.69578336974325 -3.583E-11 9.705E-14 4.092E-10
ETOT 8 0.69578336974296 -2.842E-13 6.673E-16 2.341E-12
ETOT 3 0.69608788195635 -1.790E+00 1.456E-03 6.692E-01
ETOT 4 0.69578461398435 -3.033E-04 4.968E-07 2.002E-03
ETOT 5 0.69578337375204 -1.240E-06 2.948E-09 6.709E-06
ETOT 6 0.69578336977909 -3.973E-09 1.016E-11 5.704E-08
ETOT 7 0.69578336974325 -3.584E-11 9.705E-14 4.092E-10
ETOT 8 0.69578336974296 -2.913E-13 6.673E-16 2.341E-12
At SCF step 8 vres2 = 2.34E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
@ -664,6 +658,7 @@ P mk1mem 256
prtocc : prtvol=0, do not print more k-points.
occopt 4
optdriver 1
prtpot 1
qpt 2.50000000E-01 -1.25000000E-01 1.25000000E-01
rfdir 1 1 1
rfphon 1
@ -715,55 +710,54 @@ P mk1mem 256
================================================================================
- Total cpu time (s,m,h): 11.9 0.20 0.003
- Total wall clock time (s,m,h): 12.0 0.20 0.003
- Total cpu time (s,m,h): 19.9 0.33 0.006
- Total wall clock time (s,m,h): 20.0 0.33 0.006
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 11.9, wall_time = 12.0
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 6.656 55.7 6.686 55.7 67037 -1.00 1.00 1.00
- fourwf%(G->r) 1.334 11.2 1.340 11.2 25920 -1.00 1.00 1.00
- nonlop(forces) 0.782 6.5 0.788 6.6 35200 -1.00 0.99 0.99
- nonlop(apply) 0.510 4.3 0.516 4.3 41437 -1.00 0.99 0.99
- projbd 0.491 4.1 0.498 4.2 113594 -1.00 0.99 0.99
- dfpt_vtorho-kpt loop 0.478 4.0 0.479 4.0 24 -1.00 1.00 1.00
- dfpt_vtowfk(contrib) 0.469 3.9 0.469 3.9 -1 -1.00 1.00 1.00
- getgh1c_setup 0.434 3.6 0.435 3.6 5120 -1.00 1.00 1.00
- mkffnl 0.395 3.3 0.397 3.3 11776 -1.00 0.99 0.99
- getghc-other 0.186 1.6 0.176 1.5 -1 -1.00 1.05 1.05
- newkpt(excl. rwwf ) 0.072 0.6 0.072 0.6 -1 -1.00 0.99 0.99
- others (116) -2.478 -20.7 -2.497 -20.8 -1 -1.00 0.99 0.99
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 19.9, wall_time = 20.0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 12.161 61.1 12.237 61.1 97757 -1.00 0.99 0.99
- fourwf%(G->r) 1.657 8.3 1.668 8.3 25920 -1.00 0.99 0.99
- nonlop(apply) 1.146 5.8 1.158 5.8 72157 -1.00 0.99 0.99
- nonlop(forces) 0.975 4.9 0.983 4.9 35200 -1.00 0.99 0.99
- projbd 0.744 3.7 0.752 3.8 144314 -1.00 0.99 0.99
- dfpt_vtorho-kpt loop 0.614 3.1 0.616 3.1 24 -1.00 1.00 1.00
- getgh1c_setup 0.554 2.8 0.557 2.8 5120 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 0.541 2.7 0.541 2.7 -1 -1.00 1.00 1.00
- mkffnl 0.467 2.3 0.471 2.4 11776 -1.00 0.99 0.99
- getghc-other 0.386 1.9 0.367 1.8 -1 -1.00 1.05 1.05
- others (129) -2.778 -14.0 -2.800 -14.0 -1 -1.00 0.99 0.99
-<END_TIMER>
-
- subtotal 9.327 78.1 9.358 78.0 1.00 1.00
- subtotal 16.467 82.7 16.551 82.6 0.99 0.99
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 11.9, wall_time = 12.0
- cpu_time = 19.9, wall_time = 20.0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 6.656 55.7 6.686 55.7 67037 -1.00 1.00 1.00
- fourwf%(G->r) 1.334 11.2 1.340 11.2 25920 -1.00 1.00 1.00
- nonlop(forces) 0.782 6.5 0.788 6.6 35200 -1.00 0.99 0.99
- nonlop(apply) 0.510 4.3 0.516 4.3 41437 -1.00 0.99 0.99
- projbd 0.491 4.1 0.498 4.2 113594 -1.00 0.99 0.99
- dfpt_vtorho-kpt loop 0.478 4.0 0.479 4.0 24 -1.00 1.00 1.00
- dfpt_vtowfk(contrib) 0.469 3.9 0.469 3.9 -1 -1.00 1.00 1.00
- getgh1c_setup 0.434 3.6 0.435 3.6 5120 -1.00 1.00 1.00
- mkffnl 0.395 3.3 0.397 3.3 11776 -1.00 0.99 0.99
- getghc-other 0.186 1.6 0.176 1.5 -1 -1.00 1.05 1.05
- newkpt(excl. rwwf ) 0.072 0.6 0.072 0.6 -1 -1.00 0.99 0.99
- others (116) -2.478 -20.7 -2.497 -20.8 -1 -1.00 0.99 0.99
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 12.161 61.1 12.237 61.1 97757 -1.00 0.99 0.99
- fourwf%(G->r) 1.657 8.3 1.668 8.3 25920 -1.00 0.99 0.99
- nonlop(apply) 1.146 5.8 1.158 5.8 72157 -1.00 0.99 0.99
- nonlop(forces) 0.975 4.9 0.983 4.9 35200 -1.00 0.99 0.99
- projbd 0.744 3.7 0.752 3.8 144314 -1.00 0.99 0.99
- dfpt_vtorho-kpt loop 0.614 3.1 0.616 3.1 24 -1.00 1.00 1.00
- getgh1c_setup 0.554 2.8 0.557 2.8 5120 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 0.541 2.7 0.541 2.7 -1 -1.00 1.00 1.00
- mkffnl 0.467 2.3 0.471 2.4 11776 -1.00 0.99 0.99
- getghc-other 0.386 1.9 0.367 1.8 -1 -1.00 1.05 1.05
- others (129) -2.778 -14.0 -2.800 -14.0 -1 -1.00 0.99 0.99
-<END_TIMER>
- subtotal 9.327 78.1 9.358 78.0 1.00 1.00
- subtotal 16.467 82.7 16.551 82.6 0.99 0.99
================================================================================
@ -843,10 +837,10 @@ P mk1mem 256
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 11.9 wall= 12.0
- Proc. 0 individual time (sec): cpu= 19.9 wall= 20.0
================================================================================
Calculation completed.
.Delivered 9 WARNINGs and 93 COMMENTs to log file.
+Overall time at end (sec) : cpu= 11.9 wall= 12.0
.Delivered 1 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 19.9 wall= 20.0

122
tests/paral/Refs/t53_MPI10.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h54 )
.Starting date : Wed 4 May 2022.
- ( at 03h22 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI10/paral_t51_MPI10-t52_MPI10-t53_MPI10/t53.in
- output file -> t53_MPI10.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t51_MPI10-t52_MPI10-t53_MPI10/t53.abi
- output file -> t53_MPI10.abo
- root for input files -> t53_MPI10i
- root for output files -> t53_MPI10o
@ -179,6 +179,7 @@ P mk1mem 26
prtocc : prtvol=0, do not print more k-points.
occopt 4
optdriver 1
prtpot 1
qpt 2.50000000E-01 -1.25000000E-01 1.25000000E-01
rfdir 1 1 1
rfphon 1
@ -260,8 +261,8 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 10.000 => boxcut(ratio)= 2.03844
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -285,7 +286,6 @@ meta: {optdriver: 1, rfphon: 1, }
-1.79732697E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI10i_WFK
==> initialize data related to q vector <==
@ -304,10 +304,8 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI10i_WFK
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI10i_WFQ
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
@ -322,12 +320,12 @@ tolerances: {tolvrs: 1.00E-10, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 197.60420702031 1.761E+02 2.429E-01 4.864E+05
ETOT 2 8.0044274241877 -1.896E+02 2.082E-01 1.722E+04
ETOT 3 0.99970088310957 -7.005E+00 5.732E-03 3.211E+00
ETOT 4 0.99825835126592 -1.443E-03 2.641E-06 1.487E-02
ETOT 5 0.99825030283274 -8.048E-06 1.319E-08 4.531E-05
ETOT 6 0.99825027620864 -2.662E-08 6.286E-11 2.092E-07
ETOT 7 0.99825027605863 -1.500E-10 3.427E-13 1.295E-09
ETOT 8 0.99825027605752 -1.108E-12 2.536E-15 9.494E-12
ETOT 3 0.99970088310958 -7.005E+00 5.732E-03 3.211E+00
ETOT 4 0.99825835126591 -1.443E-03 2.641E-06 1.487E-02
ETOT 5 0.99825030283275 -8.048E-06 1.319E-08 4.531E-05
ETOT 6 0.99825027620865 -2.662E-08 6.286E-11 2.092E-07
ETOT 7 0.99825027605864 -1.500E-10 3.427E-13 1.295E-09
ETOT 8 0.99825027605752 -1.130E-12 2.536E-15 9.494E-12
At SCF step 8 vres2 = 9.49E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
@ -364,10 +362,8 @@ tolerances: {tolvrs: 1.00E-10, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI10i_WFK
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI10i_WFQ
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
@ -382,12 +378,12 @@ tolerances: {tolvrs: 1.00E-10, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 50.252500024817 3.514E+01 1.274E-01 1.221E+05
ETOT 2 2.3463569066669 -4.791E+01 5.218E-02 4.204E+03
ETOT 3 0.63141359261050 -1.715E+00 1.445E-03 2.176E+00
ETOT 4 0.63042969691528 -9.839E-04 1.493E-06 6.962E-03
ETOT 3 0.63141359261047 -1.715E+00 1.445E-03 2.176E+00
ETOT 4 0.63042969691526 -9.839E-04 1.493E-06 6.962E-03
ETOT 5 0.63042598290716 -3.714E-06 6.263E-09 3.741E-05
ETOT 6 0.63042596267081 -2.024E-08 4.508E-11 1.437E-07
ETOT 7 0.63042596259407 -7.675E-11 1.635E-13 5.774E-10
ETOT 8 0.63042596259370 -3.695E-13 1.431E-15 5.005E-12
ETOT 7 0.63042596259407 -7.674E-11 1.635E-13 5.774E-10
ETOT 8 0.63042596259369 -3.730E-13 1.431E-15 5.005E-12
At SCF step 8 vres2 = 5.00E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
@ -425,10 +421,8 @@ tolerances: {tolvrs: 1.00E-10, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI10i_WFK
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI10i_WFQ
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
@ -443,12 +437,12 @@ tolerances: {tolvrs: 1.00E-10, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 49.866112287182 3.644E+01 7.927E-02 1.215E+05
ETOT 2 2.4865587391990 -4.738E+01 5.189E-02 4.409E+03
ETOT 3 0.69608788198995 -1.790E+00 1.456E-03 6.692E-01
ETOT 4 0.69578461401294 -3.033E-04 4.968E-07 2.002E-03
ETOT 5 0.69578337378046 -1.240E-06 2.948E-09 6.709E-06
ETOT 6 0.69578336980767 -3.973E-09 1.016E-11 5.704E-08
ETOT 7 0.69578336977172 -3.595E-11 9.705E-14 4.092E-10
ETOT 8 0.69578336977140 -3.197E-13 6.673E-16 2.341E-12
ETOT 3 0.69608788198996 -1.790E+00 1.456E-03 6.692E-01
ETOT 4 0.69578461401295 -3.033E-04 4.968E-07 2.002E-03
ETOT 5 0.69578337378043 -1.240E-06 2.948E-09 6.709E-06
ETOT 6 0.69578336980766 -3.973E-09 1.016E-11 5.704E-08
ETOT 7 0.69578336977170 -3.595E-11 9.705E-14 4.092E-10
ETOT 8 0.69578336977138 -3.197E-13 6.673E-16 2.341E-12
At SCF step 8 vres2 = 2.34E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
@ -515,7 +509,7 @@ tolerances: {tolvrs: 1.00E-10, }
2 1 3 1 -0.0000000000 0.0000000000
3 1 1 1 -0.0000000000 -0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.0175793784 0.0000000000
Phonon wavevector (reduced coordinates) : 0.25000 -0.12500 0.12500
@ -664,6 +658,7 @@ P mk1mem 26
prtocc : prtvol=0, do not print more k-points.
occopt 4
optdriver 1
prtpot 1
qpt 2.50000000E-01 -1.25000000E-01 1.25000000E-01
rfdir 1 1 1
rfphon 1
@ -715,51 +710,48 @@ P mk1mem 26
================================================================================
- Total cpu time (s,m,h): 15.3 0.25 0.004
- Total wall clock time (s,m,h): 15.3 0.26 0.004
- Total cpu time (s,m,h): 21.9 0.36 0.006
- Total wall clock time (s,m,h): 22.0 0.37 0.006
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 10, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 1.5, wall_time = 1.6
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.683 4.5 0.687 4.5 6790 -1.00 0.99 0.99
- fourwf%(G->r) 0.138 0.9 0.139 0.9 2640 -1.00 0.99 0.99
- nonlop(forces) 0.080 0.5 0.080 0.5 3575 -1.00 0.99 0.99
- others (124) 0.202 1.3 0.201 1.3 -1 -1.00 1.00 1.00
-<BEGIN_TIMER mpi_nprocs = 10, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 2.2, wall_time = 2.2
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 1.028 4.7 1.033 4.7 9915 -1.00 1.00 1.00
- fourwf%(G->r) 0.147 0.7 0.147 0.7 2712 -1.00 0.99 0.99
- others (137) 0.325 1.5 0.324 1.5 -1 -1.00 1.00 1.00
-<END_TIMER>
-
- subtotal 1.103 7.2 1.107 7.2 1.00 1.00
- subtotal 1.499 6.8 1.505 6.8 1.00 1.00
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 10, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 15.3, wall_time = 15.3
- cpu_time = 21.9, wall_time = 22.0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 6.759 44.3 6.796 44.3 67037 -1.00 0.99 0.99
- fourwf%(G->r) 1.372 9.0 1.379 9.0 25920 -1.00 0.99 0.99
- nonlop(forces) 0.804 5.3 0.810 5.3 35200 -1.00 0.99 0.99
- nonlop(apply) 0.535 3.5 0.541 3.5 41437 -1.00 0.99 0.99
- dfpt_vtorho:MPI 0.512 3.4 0.514 3.4 240 -1.00 1.00 1.00
- projbd 0.509 3.3 0.516 3.4 113594 -1.00 0.99 0.99
- dfpt_vtorho-kpt loop 0.483 3.2 0.484 3.2 240 -1.00 1.00 1.00
- dfpt_vtowfk(contrib) 0.463 3.0 0.463 3.0 -10 -1.00 1.00 1.00
- getgh1c_setup 0.441 2.9 0.442 2.9 5120 -1.00 1.00 1.00
- mkffnl 0.398 2.6 0.401 2.6 11776 -1.00 0.99 0.99
- invars2 0.391 2.6 0.392 2.6 10 -1.00 1.00 1.00
- getghc-other 0.212 1.4 0.201 1.3 -10 -1.00 1.06 1.06
- abinit(2) 0.144 0.9 0.144 0.9 10 -1.00 1.00 1.00
- newkpt(excl. rwwf ) 0.101 0.7 0.102 0.7 -10 -1.00 0.99 0.99
- inwffil(excl. calls) 0.094 0.6 0.095 0.6 100 -1.00 1.00 1.00
- others (112) -2.315 -15.2 -2.336 -15.2 -1 -1.00 0.99 0.99
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 10.184 46.5 10.230 46.5 97757 -1.00 1.00 1.00
- fourwf%(G->r) 1.405 6.4 1.412 6.4 25920 -1.00 1.00 1.00
- nonlop(apply) 0.995 4.5 1.003 4.6 72157 -1.00 0.99 0.99
- nonlop(forces) 0.840 3.8 0.846 3.8 35200 -1.00 0.99 0.99
- projbd 0.632 2.9 0.639 2.9 144314 -1.00 0.99 0.99
- dfpt_vtorho-kpt loop 0.526 2.4 0.528 2.4 240 -1.00 1.00 1.00
- getgh1c_setup 0.476 2.2 0.478 2.2 5120 -1.00 1.00 1.00
- dfpt_vtowfk(contrib) 0.452 2.1 0.452 2.1 -10 -1.00 1.00 1.00
- dfpt_vtorho:MPI 0.424 1.9 0.425 1.9 240 -1.00 1.00 1.00
- mkffnl 0.403 1.8 0.405 1.8 11776 -1.00 0.99 0.99
- getghc-other 0.379 1.7 0.365 1.7 -10 -1.00 1.04 1.04
- invars2 0.312 1.4 0.313 1.4 10 -1.00 1.00 1.00
- others (127) -2.021 -9.2 -2.038 -9.3 -1 -1.00 0.99 0.99
-<END_TIMER>
- subtotal 10.903 71.4 10.944 71.4 1.00 1.00
- subtotal 15.006 68.5 15.058 68.4 1.00 1.00
================================================================================
@ -839,10 +831,10 @@ P mk1mem 26
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 1.5 wall= 1.6
- Proc. 0 individual time (sec): cpu= 2.2 wall= 2.2
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 15.5 wall= 15.5
+Overall time at end (sec) : cpu= 22.1 wall= 22.2

143
tests/paral/Refs/t53_MPI2.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h43 )
.Starting date : Wed 4 May 2022.
- ( at 01h45 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI2/paral_t51_MPI2-t52_MPI2-t53_MPI2/t53.in
- output file -> t53_MPI2.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t51_MPI2-t52_MPI2-t53_MPI2/t53.abi
- output file -> t53_MPI2.abo
- root for input files -> t53_MPI2i
- root for output files -> t53_MPI2o
@ -179,6 +179,7 @@ P mk1mem 128
prtocc : prtvol=0, do not print more k-points.
occopt 4
optdriver 1
prtpot 1
qpt 2.50000000E-01 -1.25000000E-01 1.25000000E-01
rfdir 1 1 1
rfphon 1
@ -260,8 +261,8 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 10.000 => boxcut(ratio)= 2.03844
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -285,7 +286,6 @@ meta: {optdriver: 1, rfphon: 1, }
-1.79732697E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI2i_WFK
==> initialize data related to q vector <==
@ -304,10 +304,8 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI2i_WFK
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI2i_WFQ
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
@ -321,13 +319,13 @@ tolerances: {tolvrs: 1.00E-10, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 197.60420705584 1.761E+02 2.429E-01 4.864E+05
ETOT 2 8.0044274303342 -1.896E+02 2.082E-01 1.722E+04
ETOT 2 8.0044274303343 -1.896E+02 2.082E-01 1.722E+04
ETOT 3 0.99970088307010 -7.005E+00 5.732E-03 3.211E+00
ETOT 4 0.99825835124253 -1.443E-03 2.641E-06 1.487E-02
ETOT 5 0.99825030280924 -8.048E-06 1.319E-08 4.531E-05
ETOT 6 0.99825027618521 -2.662E-08 6.286E-11 2.092E-07
ETOT 7 0.99825027603522 -1.500E-10 3.427E-13 1.295E-09
ETOT 8 0.99825027603407 -1.148E-12 2.536E-15 9.494E-12
ETOT 4 0.99825835124252 -1.443E-03 2.641E-06 1.487E-02
ETOT 5 0.99825030280921 -8.048E-06 1.319E-08 4.531E-05
ETOT 6 0.99825027618517 -2.662E-08 6.286E-11 2.092E-07
ETOT 7 0.99825027603521 -1.500E-10 3.427E-13 1.295E-09
ETOT 8 0.99825027603406 -1.148E-12 2.536E-15 9.494E-12
At SCF step 8 vres2 = 9.49E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
@ -364,10 +362,8 @@ tolerances: {tolvrs: 1.00E-10, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI2i_WFK
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI2i_WFQ
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
@ -382,12 +378,12 @@ tolerances: {tolvrs: 1.00E-10, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 50.252500030830 3.514E+01 1.274E-01 1.221E+05
ETOT 2 2.3463569076543 -4.791E+01 5.218E-02 4.204E+03
ETOT 3 0.63141359259388 -1.715E+00 1.445E-03 2.176E+00
ETOT 4 0.63042969690242 -9.839E-04 1.493E-06 6.962E-03
ETOT 5 0.63042598289447 -3.714E-06 6.263E-09 3.741E-05
ETOT 6 0.63042596265811 -2.024E-08 4.508E-11 1.437E-07
ETOT 7 0.63042596258142 -7.669E-11 1.635E-13 5.774E-10
ETOT 8 0.63042596258081 -6.182E-13 1.431E-15 5.005E-12
ETOT 3 0.63141359259387 -1.715E+00 1.445E-03 2.176E+00
ETOT 4 0.63042969690243 -9.839E-04 1.493E-06 6.962E-03
ETOT 5 0.63042598289445 -3.714E-06 6.263E-09 3.741E-05
ETOT 6 0.63042596265814 -2.024E-08 4.508E-11 1.437E-07
ETOT 7 0.63042596258143 -7.671E-11 1.635E-13 5.774E-10
ETOT 8 0.63042596258082 -6.040E-13 1.431E-15 5.005E-12
At SCF step 8 vres2 = 5.00E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
@ -425,10 +421,8 @@ tolerances: {tolvrs: 1.00E-10, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI2i_WFK
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI2i_WFQ
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
@ -443,12 +437,12 @@ tolerances: {tolvrs: 1.00E-10, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 49.866112299095 3.644E+01 7.927E-02 1.215E+05
ETOT 2 2.4865587411782 -4.738E+01 5.189E-02 4.409E+03
ETOT 3 0.69608788197300 -1.790E+00 1.456E-03 6.692E-01
ETOT 4 0.69578461399857 -3.033E-04 4.968E-07 2.002E-03
ETOT 3 0.69608788197301 -1.790E+00 1.456E-03 6.692E-01
ETOT 4 0.69578461399856 -3.033E-04 4.968E-07 2.002E-03
ETOT 5 0.69578337376613 -1.240E-06 2.948E-09 6.709E-06
ETOT 6 0.69578336979331 -3.973E-09 1.016E-11 5.704E-08
ETOT 7 0.69578336975728 -3.604E-11 9.705E-14 4.092E-10
ETOT 8 0.69578336975701 -2.629E-13 6.673E-16 2.341E-12
ETOT 6 0.69578336979334 -3.973E-09 1.016E-11 5.704E-08
ETOT 7 0.69578336975730 -3.604E-11 9.705E-14 4.092E-10
ETOT 8 0.69578336975701 -2.984E-13 6.673E-16 2.341E-12
At SCF step 8 vres2 = 2.34E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
@ -508,14 +502,14 @@ tolerances: {tolvrs: 1.00E-10, }
1 1 1 1 0.0265421478 -0.0000000000
1 1 2 1 -0.0150657408 -0.0000000002
1 1 3 1 -0.0000000000 -0.0000000000
1 1 3 1 0.0000000000 -0.0000000000
2 1 1 1 -0.0150657408 0.0000000003
2 1 2 1 0.0522850181 -0.0000000001
2 1 3 1 -0.0000000000 0.0000000000
3 1 1 1 -0.0000000000 -0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 -0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 3 1 0.0175793784 0.0000000000
Phonon wavevector (reduced coordinates) : 0.25000 -0.12500 0.12500
@ -664,6 +658,7 @@ P mk1mem 128
prtocc : prtvol=0, do not print more k-points.
occopt 4
optdriver 1
prtpot 1
qpt 2.50000000E-01 -1.25000000E-01 1.25000000E-01
rfdir 1 1 1
rfphon 1
@ -715,58 +710,56 @@ P mk1mem 128
================================================================================
- Total cpu time (s,m,h): 17.3 0.29 0.005
- Total wall clock time (s,m,h): 42.9 0.72 0.012
- Total cpu time (s,m,h): 24.7 0.41 0.007
- Total wall clock time (s,m,h): 148.5 2.47 0.041
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 8.8, wall_time = 21.5
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 4.477 25.8 10.915 25.4 33463 -1.00 0.41 0.41
- fourwf%(G->r) 0.863 5.0 2.206 5.1 13008 -1.00 0.39 0.39
- dfpt_vtorho:MPI 0.557 3.2 1.356 3.2 24 -1.00 0.41 0.41
- nonlop(forces) 0.502 2.9 1.115 2.6 17600 -1.00 0.45 0.45
- nonlop(apply) 0.337 1.9 0.763 1.8 20663 -1.00 0.44 0.44
- projbd 0.314 1.8 0.795 1.9 56686 -1.00 0.39 0.39
- dfpt_vtowfk(contrib) 0.285 1.6 0.711 1.7 -1 -1.00 0.40 0.40
- dfpt_vtorho-kpt loop 0.273 1.6 0.714 1.7 24 -1.00 0.38 0.38
- getgh1c_setup 0.248 1.4 0.639 1.5 2560 -1.00 0.39 0.39
- mkffnl 0.217 1.3 0.538 1.3 5888 -1.00 0.40 0.40
- getghc-other 0.111 0.6 0.279 0.7 -1 -1.00 0.40 0.40
- newkpt(excl. rwwf ) 0.092 0.5 0.250 0.6 -1 -1.00 0.37 0.37
- others (115) -1.562 -9.0 -3.570 -8.3 -1 -1.00 0.44 0.44
-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 12.4, wall_time = 74.3
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 6.087 24.6 35.871 24.2 48859 -1.00 0.17 0.17
- fourwf%(G->r) 0.819 3.3 5.707 3.8 13032 -1.00 0.14 0.14
- nonlop(apply) 0.570 2.3 3.251 2.2 36059 -1.00 0.18 0.18
- nonlop(forces) 0.497 2.0 3.014 2.0 17600 -1.00 0.16 0.16
- dfpt_vtorho:MPI 0.473 1.9 3.399 2.3 24 -1.00 0.14 0.14
- projbd 0.359 1.5 1.661 1.1 72118 -1.00 0.22 0.22
- dfpt_vtorho-kpt loop 0.284 1.1 1.236 0.8 24 -1.00 0.23 0.23
- dfpt_vtowfk(contrib) 0.263 1.1 1.420 1.0 -1 -1.00 0.19 0.19
- getgh1c_setup 0.256 1.0 1.208 0.8 2560 -1.00 0.21 0.21
- mkffnl 0.212 0.9 0.949 0.6 5888 -1.00 0.22 0.22
- getghc-other 0.187 0.8 1.197 0.8 -1 -1.00 0.16 0.16
- others (128) -1.304 -5.3 -7.843 -5.3 -1 -1.00 0.17 0.17
-<END_TIMER>
-
- subtotal 6.716 38.7 16.713 38.9 0.40 0.40
- subtotal 8.703 35.2 51.070 34.4 0.17 0.17
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 17.3, wall_time = 42.9
- cpu_time = 24.7, wall_time = 148.5
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 8.946 51.6 22.272 51.9 67037 -1.00 0.40 0.40
- fourwf%(G->r) 1.726 10.0 4.455 10.4 25920 -1.00 0.39 0.39
- nonlop(forces) 1.004 5.8 2.177 5.1 35200 -1.00 0.46 0.46
- dfpt_vtorho:MPI 0.880 5.1 2.194 5.1 48 -1.00 0.40 0.40
- nonlop(apply) 0.679 3.9 1.588 3.7 41437 -1.00 0.43 0.43
- projbd 0.617 3.6 1.541 3.6 113594 -1.00 0.40 0.40
- dfpt_vtowfk(contrib) 0.562 3.2 1.467 3.4 -2 -1.00 0.38 0.38
- dfpt_vtorho-kpt loop 0.542 3.1 1.333 3.1 48 -1.00 0.41 0.41
- getgh1c_setup 0.495 2.9 1.197 2.8 5120 -1.00 0.41 0.41
- mkffnl 0.432 2.5 1.083 2.5 11776 -1.00 0.40 0.40
- getghc-other 0.238 1.4 0.574 1.3 -2 -1.00 0.41 0.41
- newkpt(excl. rwwf ) 0.195 1.1 0.528 1.2 -2 -1.00 0.37 0.37
- invars2 0.110 0.6 0.311 0.7 2 -1.00 0.35 0.35
- others (114) -3.186 -18.4 -7.530 -17.5 -1 -1.00 0.42 0.42
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 12.170 49.2 71.500 48.2 97757 -1.00 0.17 0.17
- fourwf%(G->r) 1.634 6.6 11.033 7.4 25920 -1.00 0.15 0.15
- nonlop(apply) 1.161 4.7 6.694 4.5 72157 -1.00 0.17 0.17
- dfpt_vtorho:MPI 1.011 4.1 7.124 4.8 48 -1.00 0.14 0.14
- nonlop(forces) 0.991 4.0 6.108 4.1 35200 -1.00 0.16 0.16
- projbd 0.719 2.9 3.747 2.5 144314 -1.00 0.19 0.19
- dfpt_vtorho-kpt loop 0.565 2.3 3.031 2.0 48 -1.00 0.19 0.19
- dfpt_vtowfk(contrib) 0.525 2.1 3.535 2.4 -2 -1.00 0.15 0.15
- getgh1c_setup 0.513 2.1 2.768 1.9 5120 -1.00 0.19 0.19
- mkffnl 0.423 1.7 2.298 1.5 11776 -1.00 0.18 0.18
- getghc-other 0.389 1.6 2.183 1.5 -2 -1.00 0.18 0.18
- others (128) -2.614 -10.6 -15.898 -10.7 -1 -1.00 0.16 0.16
-<END_TIMER>
- subtotal 13.239 76.4 33.190 77.3 0.40 0.40
- subtotal 17.487 70.7 104.124 70.1 0.17 0.17
================================================================================
@ -846,10 +839,10 @@ P mk1mem 128
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 8.8 wall= 21.5
- Proc. 0 individual time (sec): cpu= 12.4 wall= 74.7
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 17.4 wall= 43.0
+Overall time at end (sec) : cpu= 24.9 wall= 149.4

137
tests/paral/Refs/t53_MPI4.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h49 )
.Starting date : Wed 4 May 2022.
- ( at 01h50 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI4/paral_t51_MPI4-t52_MPI4-t53_MPI4/t53.in
- output file -> t53_MPI4.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t51_MPI4-t52_MPI4-t53_MPI4/t53.abi
- output file -> t53_MPI4.abo
- root for input files -> t53_MPI4i
- root for output files -> t53_MPI4o
@ -179,6 +179,7 @@ P mk1mem 64
prtocc : prtvol=0, do not print more k-points.
occopt 4
optdriver 1
prtpot 1
qpt 2.50000000E-01 -1.25000000E-01 1.25000000E-01
rfdir 1 1 1
rfphon 1
@ -260,8 +261,8 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 10.000 => boxcut(ratio)= 2.03844
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -285,7 +286,6 @@ meta: {optdriver: 1, rfphon: 1, }
-1.79732697E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI4i_WFK
==> initialize data related to q vector <==
@ -304,10 +304,8 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI4i_WFK
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI4i_WFQ
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
@ -322,12 +320,12 @@ tolerances: {tolvrs: 1.00E-10, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 197.60420704948 1.761E+02 2.429E-01 4.864E+05
ETOT 2 8.0044274291807 -1.896E+02 2.082E-01 1.722E+04
ETOT 3 0.99970088307688 -7.005E+00 5.732E-03 3.211E+00
ETOT 4 0.99825835124506 -1.443E-03 2.641E-06 1.487E-02
ETOT 5 0.99825030281180 -8.048E-06 1.319E-08 4.531E-05
ETOT 6 0.99825027618773 -2.662E-08 6.286E-11 2.092E-07
ETOT 7 0.99825027603775 -1.500E-10 3.427E-13 1.295E-09
ETOT 8 0.99825027603647 -1.290E-12 2.536E-15 9.494E-12
ETOT 3 0.99970088307687 -7.005E+00 5.732E-03 3.211E+00
ETOT 4 0.99825835124505 -1.443E-03 2.641E-06 1.487E-02
ETOT 5 0.99825030281177 -8.048E-06 1.319E-08 4.531E-05
ETOT 6 0.99825027618772 -2.662E-08 6.286E-11 2.092E-07
ETOT 7 0.99825027603773 -1.500E-10 3.427E-13 1.295E-09
ETOT 8 0.99825027603645 -1.283E-12 2.536E-15 9.494E-12
At SCF step 8 vres2 = 9.49E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
@ -364,10 +362,8 @@ tolerances: {tolvrs: 1.00E-10, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI4i_WFK
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI4i_WFQ
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
@ -382,12 +378,12 @@ tolerances: {tolvrs: 1.00E-10, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 50.252500029928 3.514E+01 1.274E-01 1.221E+05
ETOT 2 2.3463569074660 -4.791E+01 5.218E-02 4.204E+03
ETOT 3 0.63141359259832 -1.715E+00 1.445E-03 2.176E+00
ETOT 3 0.63141359259827 -1.715E+00 1.445E-03 2.176E+00
ETOT 4 0.63042969690458 -9.839E-04 1.493E-06 6.962E-03
ETOT 5 0.63042598289666 -3.714E-06 6.263E-09 3.741E-05
ETOT 6 0.63042596266022 -2.024E-08 4.508E-11 1.437E-07
ETOT 7 0.63042596258348 -7.673E-11 1.635E-13 5.774E-10
ETOT 8 0.63042596258309 -3.944E-13 1.431E-15 5.005E-12
ETOT 6 0.63042596266020 -2.024E-08 4.508E-11 1.437E-07
ETOT 7 0.63042596258350 -7.670E-11 1.635E-13 5.774E-10
ETOT 8 0.63042596258306 -4.405E-13 1.431E-15 5.005E-12
At SCF step 8 vres2 = 5.00E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
@ -425,10 +421,8 @@ tolerances: {tolvrs: 1.00E-10, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI4i_WFK
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53_MPI4i_WFQ
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
@ -443,12 +437,12 @@ tolerances: {tolvrs: 1.00E-10, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 49.866112296676 3.644E+01 7.927E-02 1.215E+05
ETOT 2 2.4865587407727 -4.738E+01 5.189E-02 4.409E+03
ETOT 3 0.69608788197953 -1.790E+00 1.456E-03 6.692E-01
ETOT 4 0.69578461400450 -3.033E-04 4.968E-07 2.002E-03
ETOT 5 0.69578337377207 -1.240E-06 2.948E-09 6.709E-06
ETOT 6 0.69578336979927 -3.973E-09 1.016E-11 5.704E-08
ETOT 7 0.69578336976324 -3.602E-11 9.705E-14 4.092E-10
ETOT 8 0.69578336976292 -3.197E-13 6.673E-16 2.341E-12
ETOT 3 0.69608788197951 -1.790E+00 1.456E-03 6.692E-01
ETOT 4 0.69578461400449 -3.033E-04 4.968E-07 2.002E-03
ETOT 5 0.69578337377206 -1.240E-06 2.948E-09 6.709E-06
ETOT 6 0.69578336979926 -3.973E-09 1.016E-11 5.704E-08
ETOT 7 0.69578336976326 -3.600E-11 9.705E-14 4.092E-10
ETOT 8 0.69578336976292 -3.446E-13 6.673E-16 2.341E-12
At SCF step 8 vres2 = 2.34E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
@ -508,13 +502,13 @@ tolerances: {tolvrs: 1.00E-10, }
1 1 1 1 0.0265421478 -0.0000000000
1 1 2 1 -0.0150657408 -0.0000000002
1 1 3 1 -0.0000000000 -0.0000000000
1 1 3 1 0.0000000000 -0.0000000000
2 1 1 1 -0.0150657408 0.0000000003
2 1 2 1 0.0522850181 -0.0000000001
2 1 3 1 -0.0000000000 0.0000000000
3 1 1 1 -0.0000000000 -0.0000000000
3 1 1 1 0.0000000000 -0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 3 1 0.0175793784 0.0000000000
@ -664,6 +658,7 @@ P mk1mem 64
prtocc : prtvol=0, do not print more k-points.
occopt 4
optdriver 1
prtpot 1
qpt 2.50000000E-01 -1.25000000E-01 1.25000000E-01
rfdir 1 1 1
rfphon 1
@ -715,56 +710,56 @@ P mk1mem 64
================================================================================
- Total cpu time (s,m,h): 13.8 0.23 0.004
- Total wall clock time (s,m,h): 13.9 0.23 0.004
- Total cpu time (s,m,h): 22.8 0.38 0.006
- Total wall clock time (s,m,h): 23.0 0.38 0.006
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 3.5, wall_time = 3.5
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 1.680 12.2 1.689 12.2 16732 -1.00 0.99 0.99
- fourwf%(G->r) 0.345 2.5 0.347 2.5 6576 -1.00 0.99 0.99
- dfpt_vtorho:MPI 0.212 1.5 0.212 1.5 24 -1.00 1.00 1.00
- nonlop(forces) 0.198 1.4 0.200 1.4 8800 -1.00 0.99 0.99
- nonlop(apply) 0.131 0.9 0.132 1.0 10332 -1.00 0.99 0.99
- projbd 0.125 0.9 0.127 0.9 28344 -1.00 0.99 0.99
- dfpt_vtorho-kpt loop 0.120 0.9 0.120 0.9 24 -1.00 1.00 1.00
- dfpt_vtowfk(contrib) 0.120 0.9 0.120 0.9 -1 -1.00 1.00 1.00
- getgh1c_setup 0.109 0.8 0.109 0.8 1280 -1.00 1.00 1.00
- mkffnl 0.099 0.7 0.100 0.7 2944 -1.00 0.99 0.99
- others (117) -0.487 -3.5 -0.494 -3.6 -1 -1.00 0.99 0.99
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 5.7, wall_time = 5.8
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 3.082 13.5 3.099 13.5 24430 -1.00 0.99 0.99
- fourwf%(G->r) 0.426 1.9 0.429 1.9 6552 -1.00 0.99 0.99
- nonlop(apply) 0.294 1.3 0.297 1.3 18030 -1.00 0.99 0.99
- nonlop(forces) 0.248 1.1 0.250 1.1 8800 -1.00 0.99 0.99
- projbd 0.192 0.8 0.194 0.8 36060 -1.00 0.99 0.99
- dfpt_vtorho-kpt loop 0.155 0.7 0.155 0.7 24 -1.00 1.00 1.00
- dfpt_vtorho:MPI 0.153 0.7 0.154 0.7 24 -1.00 1.00 1.00
- getgh1c_setup 0.141 0.6 0.141 0.6 1280 -1.00 1.00 1.00
- dfpt_vtowfk(contrib) 0.137 0.6 0.137 0.6 -1 -1.00 1.00 1.00
- mkffnl 0.119 0.5 0.120 0.5 2944 -1.00 0.99 0.99
- others (129) -0.518 -2.3 -0.528 -2.3 -1 -1.00 0.98 0.98
-<END_TIMER>
-
- subtotal 2.653 19.2 2.663 19.2 1.00 1.00
- subtotal 4.430 19.4 4.449 19.4 1.00 1.00
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 13.8, wall_time = 13.9
- cpu_time = 22.8, wall_time = 23.0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 6.931 50.2 6.969 50.3 67037 -1.00 0.99 0.99
- fourwf%(G->r) 1.410 10.2 1.418 10.2 25920 -1.00 0.99 0.99
- nonlop(forces) 0.817 5.9 0.823 5.9 35200 -1.00 0.99 0.99
- nonlop(apply) 0.547 4.0 0.552 4.0 41437 -1.00 0.99 0.99
- projbd 0.526 3.8 0.533 3.8 113594 -1.00 0.99 0.99
- dfpt_vtorho:MPI 0.521 3.8 0.523 3.8 96 -1.00 1.00 1.00
- dfpt_vtowfk(contrib) 0.480 3.5 0.480 3.5 -4 -1.00 1.00 1.00
- dfpt_vtorho-kpt loop 0.478 3.5 0.479 3.5 96 -1.00 1.00 1.00
- getgh1c_setup 0.437 3.2 0.439 3.2 5120 -1.00 1.00 1.00
- mkffnl 0.395 2.9 0.398 2.9 11776 -1.00 0.99 0.99
- getghc-other 0.233 1.7 0.223 1.6 -4 -1.00 1.04 1.04
- invars2 0.129 0.9 0.129 0.9 4 -1.00 1.00 1.00
- newkpt(excl. rwwf ) 0.088 0.6 0.088 0.6 -4 -1.00 1.00 1.00
- others (114) -2.460 -17.8 -2.481 -17.9 -1 -1.00 0.99 0.99
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 12.362 54.2 12.433 54.1 97757 -1.00 0.99 0.99
- fourwf%(G->r) 1.694 7.4 1.704 7.4 25920 -1.00 0.99 0.99
- nonlop(apply) 1.194 5.2 1.205 5.2 72157 -1.00 0.99 0.99
- nonlop(forces) 1.007 4.4 1.015 4.4 35200 -1.00 0.99 0.99
- projbd 0.765 3.4 0.775 3.4 144314 -1.00 0.99 0.99
- dfpt_vtorho-kpt loop 0.619 2.7 0.622 2.7 96 -1.00 1.00 1.00
- getgh1c_setup 0.566 2.5 0.569 2.5 5120 -1.00 1.00 1.00
- dfpt_vtorho:MPI 0.554 2.4 0.556 2.4 96 -1.00 1.00 1.00
- dfpt_vtowfk(contrib) 0.545 2.4 0.545 2.4 -4 -1.00 1.00 1.00
- mkffnl 0.479 2.1 0.482 2.1 11776 -1.00 0.99 0.99
- getghc-other 0.446 2.0 0.428 1.9 -4 -1.00 1.04 1.04
- invars2 0.185 0.8 0.186 0.8 4 -1.00 1.00 1.00
- others (127) -2.637 -11.6 -2.660 -11.6 -1 -1.00 0.99 0.99
-<END_TIMER>
- subtotal 10.533 76.3 10.575 76.3 1.00 1.00
- subtotal 17.778 78.0 17.859 77.7 1.00 1.00
================================================================================
@ -844,10 +839,10 @@ P mk1mem 64
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 3.5 wall= 3.5
- Proc. 0 individual time (sec): cpu= 5.7 wall= 5.8
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 13.9 wall= 13.9
+Overall time at end (sec) : cpu= 23.0 wall= 23.1

155
tests/paral/Refs/t54_MPI1.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h18 )
.Starting date : Wed 4 May 2022.
- ( at 01h21 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI1/paral_t54_MPI1/t54.in
- output file -> t54_MPI1.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t54_MPI1/t54.abi
- output file -> t54_MPI1.abo
- root for input files -> t54_MPI1i
- root for output files -> t54_MPI1o
@ -34,7 +34,7 @@
- mband = 4 mffmem = 1 mkmem = 2
mpw = 15 nfft = 512 nkpt = 2
================================================================================
P This job should need less than 0.752 Mbytes of memory.
P This job should need less than 0.767 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -51,7 +51,7 @@ _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
- mband = 4 mffmem = 1 mkmem = 16
mpw = 15 nfft = 512 nkpt = 16
================================================================================
P This job should need less than 0.713 Mbytes of memory.
P This job should need less than 0.728 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -104,7 +104,7 @@ _ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
- mband = 4 mffmem = 1 mkmem = 16
mpw = 15 nfft = 512 nkpt = 16
================================================================================
P This job should need less than 0.776 Mbytes of memory.
P This job should need less than 0.791 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -329,6 +329,11 @@ P mk1mem5 16
prepanl3 0
prepanl4 1
prepanl5 0
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
prtpot5 0
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -440,8 +445,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -459,8 +464,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
1 -0.525725
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -741,7 +746,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI1o_DS2_WFK
==> initialize data related to q vector <==
@ -760,7 +764,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI1o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -818,7 +821,6 @@ tolerances: {tolwfr: 1.00E-22, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI1o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -876,7 +878,6 @@ tolerances: {tolwfr: 1.00E-22, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI1o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -985,7 +986,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI1o_DS2_WFK
==> initialize data related to q vector <==
@ -1023,7 +1023,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI1o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1041,8 +1040,8 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 3 16.786659716823 -1.902E-03 7.257E-07 2.598E-03
ETOT 4 16.786640828212 -1.889E-05 8.704E-09 4.034E-05
ETOT 5 16.786640703674 -1.245E-07 4.882E-11 7.393E-09
ETOT 6 16.786640703627 -4.692E-11 2.191E-14 4.568E-10
ETOT 7 16.786640703626 -9.983E-13 6.049E-16 7.236E-13
ETOT 6 16.786640703627 -4.691E-11 2.191E-14 4.568E-10
ETOT 7 16.786640703626 -1.002E-12 6.049E-16 7.236E-13
ETOT 8 16.786640703626 -7.105E-15 9.690E-17 2.714E-15
At SCF step 8 max residual= 9.69E-17 < tolwfr= 1.00E-16 =>converged.
@ -1082,7 +1081,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI1o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1101,8 +1099,8 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 16.786671258461 -9.751E-05 4.962E-08 1.053E-04
ETOT 5 16.786671051025 -2.074E-07 6.458E-11 6.564E-08
ETOT 6 16.786671050094 -9.311E-10 5.472E-13 7.533E-10
ETOT 7 16.786671050086 -8.384E-12 3.896E-15 8.314E-12
ETOT 8 16.786671050086 -3.553E-14 9.971E-17 1.454E-13
ETOT 7 16.786671050086 -8.392E-12 3.896E-15 8.314E-12
ETOT 8 16.786671050086 -2.842E-14 9.971E-17 1.454E-13
At SCF step 8 max residual= 9.97E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t54_MPI1o_DS3_1WF7
@ -1141,7 +1139,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI1o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1161,7 +1158,7 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 -119.18327880604 -6.166E-05 3.345E-08 1.623E-04
ETOT 5 -119.18327933592 -5.299E-07 1.630E-10 7.008E-07
ETOT 6 -119.18327934080 -4.881E-09 1.837E-12 2.994E-09
ETOT 7 -119.18327934084 -3.875E-11 1.899E-14 4.263E-11
ETOT 7 -119.18327934084 -3.874E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327934084 -7.816E-13 2.062E-16 5.416E-13
ETOT 9 -119.18327934084 1.421E-13 9.700E-17 4.336E-16
@ -1195,7 +1192,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI1o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1215,7 +1211,7 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 -119.18327882511 -6.165E-05 3.281E-08 1.682E-04
ETOT 5 -119.18327933342 -5.083E-07 1.532E-10 9.478E-07
ETOT 6 -119.18327933969 -6.276E-09 2.120E-12 2.889E-09
ETOT 7 -119.18327933973 -3.740E-11 1.912E-14 4.228E-11
ETOT 7 -119.18327933973 -3.739E-11 1.912E-14 4.228E-11
ETOT 8 -119.18327933973 -4.974E-13 2.086E-16 4.748E-13
ETOT 9 -119.18327933973 -4.263E-14 6.893E-17 4.864E-16
@ -1249,7 +1245,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI1o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1270,8 +1265,8 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 5 -119.18327933400 -5.299E-07 1.630E-10 7.009E-07
ETOT 6 -119.18327933888 -4.882E-09 1.837E-12 2.994E-09
ETOT 7 -119.18327933892 -3.885E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327933892 -8.527E-13 2.061E-16 5.413E-13
ETOT 9 -119.18327933892 9.948E-14 9.688E-17 4.342E-16
ETOT 8 -119.18327933892 -8.669E-13 2.061E-16 5.413E-13
ETOT 9 -119.18327933892 1.137E-13 9.688E-17 4.342E-16
At SCF step 9 max residual= 9.69E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t54_MPI1o_DS3_1WF7
@ -2232,6 +2227,11 @@ P mk1mem5 16
prepanl3 0
prepanl4 1
prepanl5 0
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
prtpot5 0
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -2305,63 +2305,64 @@ P mk1mem5 16
================================================================================
- Total cpu time (s,m,h): 2.8 0.05 0.001
- Total wall clock time (s,m,h): 2.9 0.05 0.001
- Total cpu time (s,m,h): 3.8 0.06 0.001
- Total wall clock time (s,m,h): 4.1 0.07 0.001
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 2.8, wall_time = 2.9
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.854 30.0 0.858 29.6 18882 -1.00 1.00 1.00
- invars2 0.462 16.2 0.463 16.0 5 -1.00 1.00 1.00
- fourwf%(G->r) 0.163 5.7 0.164 5.6 6848 -1.00 0.99 0.99
- nonlop(apply) 0.124 4.4 0.126 4.3 16130 -1.00 0.99 0.99
- pead_nl_resp 0.117 4.1 0.117 4.0 15 -1.00 1.00 1.00
- abinit(2) 0.098 3.4 0.098 3.4 1 -1.00 1.00 1.00
- pspini 0.074 2.6 0.074 2.6 5 -1.00 1.00 1.00
- getghc-other 0.050 1.7 0.047 1.6 -1 -1.00 1.05 1.05
- mkffnl 0.046 1.6 0.046 1.6 1560 -1.00 0.99 0.99
- dfpt_vtorho-kpt loop 0.045 1.6 0.045 1.5 64 -1.00 1.00 1.00
- getgh1c_setup 0.041 1.5 0.042 1.4 1024 -1.00 1.00 1.00
- dfpt_vtowfk(contrib) 0.038 1.3 0.038 1.3 -1 -1.00 1.00 1.00
- projbd 0.037 1.3 0.038 1.3 32762 -1.00 0.99 0.99
- ewald 0.027 1.0 0.027 0.9 2 -1.00 1.00 1.00
- nonlop(forces) 0.022 0.8 0.022 0.8 2944 -1.00 0.99 0.99
- others (112) -0.011 -0.4 -0.012 -0.4 -1 -1.00 0.92 0.92
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 3.8, wall_time = 4.1
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 1.135 29.6 1.144 28.0 19720 -1.00 0.99 0.99
- invars2 0.582 15.2 0.585 14.3 5 -1.00 1.00 1.00
- fourwf%(G->r) 0.210 5.5 0.212 5.2 6848 -1.00 0.99 0.99
- nonlop(apply) 0.164 4.3 0.166 4.1 16968 -1.00 0.99 0.99
- pead_nl_resp 0.140 3.6 0.141 3.4 15 -1.00 0.99 0.99
- abinit(2) 0.119 3.1 0.120 2.9 1 -1.00 0.99 0.99
- pspini 0.092 2.4 0.093 2.3 5 -1.00 1.00 1.00
- getghc-other 0.079 2.1 0.077 1.9 -1 -1.00 1.03 1.03
- dfpt_vtorho-kpt loop 0.063 1.6 0.063 1.5 64 -1.00 0.99 0.99
- mkffnl 0.059 1.5 0.060 1.5 1560 -1.00 0.99 0.99
- getgh1c_setup 0.056 1.5 0.056 1.4 1024 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 0.055 1.4 0.055 1.4 -1 -1.00 1.00 1.00
- projbd 0.044 1.1 0.044 1.1 33600 -1.00 0.99 0.99
- ewald 0.034 0.9 0.034 0.8 2 -1.00 0.99 0.99
- nonlop(forces) 0.028 0.7 0.028 0.7 2944 -1.00 0.98 0.98
- others (124) -0.017 -0.4 -0.018 -0.4 -1 -1.00 0.95 0.95
-<END_TIMER>
-
- subtotal 2.187 76.8 2.193 75.6 1.00 1.00
- subtotal 2.843 74.0 2.858 69.9 0.99 0.99
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 2.8, wall_time = 2.9
- cpu_time = 3.8, wall_time = 4.1
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.854 30.0 0.858 29.6 18882 -1.00 1.00 1.00
- invars2 0.462 16.2 0.463 16.0 5 -1.00 1.00 1.00
- fourwf%(G->r) 0.163 5.7 0.164 5.6 6848 -1.00 0.99 0.99
- nonlop(apply) 0.124 4.4 0.126 4.3 16130 -1.00 0.99 0.99
- pead_nl_resp 0.117 4.1 0.117 4.0 15 -1.00 1.00 1.00
- abinit(2) 0.098 3.4 0.098 3.4 1 -1.00 1.00 1.00
- pspini 0.074 2.6 0.074 2.6 5 -1.00 1.00 1.00
- getghc-other 0.050 1.7 0.047 1.6 -1 -1.00 1.05 1.05
- mkffnl 0.046 1.6 0.046 1.6 1560 -1.00 0.99 0.99
- dfpt_vtorho-kpt loop 0.045 1.6 0.045 1.5 64 -1.00 1.00 1.00
- getgh1c_setup 0.041 1.5 0.042 1.4 1024 -1.00 1.00 1.00
- dfpt_vtowfk(contrib) 0.038 1.3 0.038 1.3 -1 -1.00 1.00 1.00
- projbd 0.037 1.3 0.038 1.3 32762 -1.00 0.99 0.99
- ewald 0.027 1.0 0.027 0.9 2 -1.00 1.00 1.00
- nonlop(forces) 0.022 0.8 0.022 0.8 2944 -1.00 0.99 0.99
- others (112) -0.011 -0.4 -0.012 -0.4 -1 -1.00 0.92 0.92
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 1.135 29.6 1.144 28.0 19720 -1.00 0.99 0.99
- invars2 0.582 15.2 0.585 14.3 5 -1.00 1.00 1.00
- fourwf%(G->r) 0.210 5.5 0.212 5.2 6848 -1.00 0.99 0.99
- nonlop(apply) 0.164 4.3 0.166 4.1 16968 -1.00 0.99 0.99
- pead_nl_resp 0.140 3.6 0.141 3.4 15 -1.00 0.99 0.99
- abinit(2) 0.119 3.1 0.120 2.9 1 -1.00 0.99 0.99
- pspini 0.092 2.4 0.093 2.3 5 -1.00 1.00 1.00
- getghc-other 0.079 2.1 0.077 1.9 -1 -1.00 1.03 1.03
- dfpt_vtorho-kpt loop 0.063 1.6 0.063 1.5 64 -1.00 0.99 0.99
- mkffnl 0.059 1.5 0.060 1.5 1560 -1.00 0.99 0.99
- getgh1c_setup 0.056 1.5 0.056 1.4 1024 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 0.055 1.4 0.055 1.4 -1 -1.00 1.00 1.00
- projbd 0.044 1.1 0.044 1.1 33600 -1.00 0.99 0.99
- ewald 0.034 0.9 0.034 0.8 2 -1.00 0.99 0.99
- nonlop(forces) 0.028 0.7 0.028 0.7 2944 -1.00 0.98 0.98
- others (124) -0.017 -0.4 -0.018 -0.4 -1 -1.00 0.95 0.95
-<END_TIMER>
- subtotal 2.187 76.8 2.193 75.6 1.00 1.00
- subtotal 2.843 74.0 2.858 69.9 0.99 0.99
================================================================================
@ -2447,10 +2448,10 @@ P mk1mem5 16
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 2.8 wall= 2.9
- Proc. 0 individual time (sec): cpu= 3.8 wall= 4.1
================================================================================
Calculation completed.
.Delivered 7 WARNINGs and 30 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.8 wall= 2.9
.Delivered 47 WARNINGs and 30 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.8 wall= 4.1

197
tests/paral/Refs/t54_MPI10.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h54 )
.Starting date : Wed 4 May 2022.
- ( at 03h23 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI10/paral_t54_MPI10/t54.in
- output file -> t54_MPI10.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t54_MPI10/t54.abi
- output file -> t54_MPI10.abo
- root for input files -> t54_MPI10i
- root for output files -> t54_MPI10o
@ -34,7 +34,7 @@
- mband = 4 mffmem = 1 mkmem = 1
mpw = 15 nfft = 512 nkpt = 2
================================================================================
P This job should need less than 0.751 Mbytes of memory.
P This job should need less than 0.766 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -51,7 +51,7 @@ _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
- mband = 4 mffmem = 1 mkmem = 2
mpw = 15 nfft = 512 nkpt = 16
================================================================================
P This job should need less than 0.698 Mbytes of memory.
P This job should need less than 0.713 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -104,7 +104,7 @@ _ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
- mband = 4 mffmem = 1 mkmem = 2
mpw = 15 nfft = 512 nkpt = 16
================================================================================
P This job should need less than 0.761 Mbytes of memory.
P This job should need less than 0.776 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -329,6 +329,11 @@ P mk1mem5 2
prepanl3 0
prepanl4 1
prepanl5 0
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
prtpot5 0
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -441,8 +446,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -460,8 +465,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
1 -0.525725
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -743,7 +748,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI10o_DS2_WFK
==> initialize data related to q vector <==
@ -762,7 +766,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI10o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -778,9 +781,9 @@ tolerances: {tolwfr: 1.00E-22, }
-ETOT 1 -10.008223146178 -1.001E+01 1.227E-03 0.000E+00
ETOT 2 -10.008769926745 -5.468E-04 7.191E-07 0.000E+00
ETOT 3 -10.008770074748 -1.480E-07 9.903E-11 0.000E+00
ETOT 4 -10.008770074775 -2.720E-11 3.263E-14 0.000E+00
ETOT 4 -10.008770074775 -2.721E-11 3.263E-14 0.000E+00
ETOT 5 -10.008770074775 -1.243E-14 1.341E-17 0.000E+00
ETOT 6 -10.008770074775 0.000E+00 1.022E-20 0.000E+00
ETOT 6 -10.008770074775 3.553E-15 1.022E-20 0.000E+00
ETOT 7 -10.008770074775 0.000E+00 9.929E-23 0.000E+00
At SCF step 7 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
@ -788,7 +791,7 @@ tolerances: {tolwfr: 1.00E-22, }
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.380E-24; max= 99.295E-24
Mean square residual over all n,k,spin= 34.380E-24; max= 99.287E-24
dfpt_looppert : ek2= 1.6865112540E+01
f-sum rule ratio= 9.8215015844E-01
prteigrs : about to open file t54_MPI10t_1WF1_EIG
@ -820,7 +823,6 @@ tolerances: {tolwfr: 1.00E-22, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI10o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -836,17 +838,17 @@ tolerances: {tolwfr: 1.00E-22, }
-ETOT 1 -10.008233163962 -1.001E+01 1.227E-03 0.000E+00
ETOT 2 -10.008769928000 -5.368E-04 7.309E-07 0.000E+00
ETOT 3 -10.008770074630 -1.466E-07 9.903E-11 0.000E+00
ETOT 4 -10.008770074657 -2.744E-11 3.263E-14 0.000E+00
ETOT 5 -10.008770074657 -1.421E-14 1.341E-17 0.000E+00
ETOT 6 -10.008770074657 -1.776E-15 1.022E-20 0.000E+00
ETOT 7 -10.008770074657 8.882E-15 9.790E-23 0.000E+00
ETOT 4 -10.008770074657 -2.745E-11 3.263E-14 0.000E+00
ETOT 5 -10.008770074657 -7.105E-15 1.341E-17 0.000E+00
ETOT 6 -10.008770074657 1.776E-15 1.022E-20 0.000E+00
ETOT 7 -10.008770074657 0.000E+00 9.790E-23 0.000E+00
At SCF step 7 max residual= 9.79E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.719E-24; max= 97.896E-24
Mean square residual over all n,k,spin= 34.719E-24; max= 97.897E-24
dfpt_looppert : ek2= 1.6865112540E+01
f-sum rule ratio= 9.8215015843E-01
prteigrs : about to open file t54_MPI10t_1WF1_EIG
@ -878,7 +880,6 @@ tolerances: {tolwfr: 1.00E-22, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI10o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -894,17 +895,17 @@ tolerances: {tolwfr: 1.00E-22, }
-ETOT 1 -10.008223178000 -1.001E+01 1.227E-03 0.000E+00
ETOT 2 -10.008769926549 -5.467E-04 7.191E-07 0.000E+00
ETOT 3 -10.008770074534 -1.480E-07 9.903E-11 0.000E+00
ETOT 4 -10.008770074561 -2.720E-11 3.263E-14 0.000E+00
ETOT 5 -10.008770074561 -1.421E-14 1.341E-17 0.000E+00
ETOT 4 -10.008770074561 -2.721E-11 3.263E-14 0.000E+00
ETOT 5 -10.008770074561 -1.599E-14 1.341E-17 0.000E+00
ETOT 6 -10.008770074561 3.553E-15 1.022E-20 0.000E+00
ETOT 7 -10.008770074561 -3.553E-15 9.928E-23 0.000E+00
ETOT 7 -10.008770074561 1.776E-15 9.928E-23 0.000E+00
At SCF step 7 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.874E-24; max= 99.279E-24
Mean square residual over all n,k,spin= 34.874E-24; max= 99.282E-24
dfpt_looppert : ek2= 1.6865112540E+01
f-sum rule ratio= 9.8215015842E-01
prteigrs : about to open file t54_MPI10t_1WF1_EIG
@ -987,7 +988,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI10o_DS2_WFK
==> initialize data related to q vector <==
@ -1025,7 +1025,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI10o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1044,7 +1043,7 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 16.786640828208 -1.889E-05 8.704E-09 4.034E-05
ETOT 5 16.786640703671 -1.245E-07 4.882E-11 7.393E-09
ETOT 6 16.786640703624 -4.693E-11 2.191E-14 4.568E-10
ETOT 7 16.786640703623 -9.912E-13 6.049E-16 7.236E-13
ETOT 7 16.786640703623 -9.877E-13 6.049E-16 7.236E-13
ETOT 8 16.786640703623 -1.066E-14 9.690E-17 2.715E-15
At SCF step 8 max residual= 9.69E-17 < tolwfr= 1.00E-16 =>converged.
@ -1084,7 +1083,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI10o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1102,9 +1100,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 3 16.786768763502 -7.482E-03 2.959E-06 1.089E-02
ETOT 4 16.786671258461 -9.751E-05 4.962E-08 1.053E-04
ETOT 5 16.786671051026 -2.074E-07 6.458E-11 6.564E-08
ETOT 6 16.786671050095 -9.312E-10 5.472E-13 7.533E-10
ETOT 7 16.786671050086 -8.427E-12 3.896E-15 8.314E-12
ETOT 8 16.786671050086 -9.237E-14 9.971E-17 1.454E-13
ETOT 6 16.786671050094 -9.312E-10 5.472E-13 7.533E-10
ETOT 7 16.786671050086 -8.406E-12 3.896E-15 8.314E-12
ETOT 8 16.786671050086 -1.066E-13 9.971E-17 1.454E-13
At SCF step 8 max residual= 9.97E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t54_MPI10o_DS3_1WF7
@ -1143,7 +1141,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI10o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1163,9 +1160,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 -119.18327880610 -6.166E-05 3.345E-08 1.623E-04
ETOT 5 -119.18327933599 -5.299E-07 1.630E-10 7.008E-07
ETOT 6 -119.18327934087 -4.881E-09 1.837E-12 2.994E-09
ETOT 7 -119.18327934091 -3.904E-11 1.899E-14 4.263E-11
ETOT 7 -119.18327934091 -3.898E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327934091 -4.832E-13 2.062E-16 5.416E-13
ETOT 9 -119.18327934091 2.842E-14 9.700E-17 4.336E-16
ETOT 9 -119.18327934091 -4.263E-14 9.700E-17 4.336E-16
At SCF step 9 max residual= 9.70E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t54_MPI10o_DS3_1WF7
@ -1197,7 +1194,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI10o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1217,9 +1213,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 -119.18327882503 -6.165E-05 3.281E-08 1.682E-04
ETOT 5 -119.18327933333 -5.083E-07 1.532E-10 9.478E-07
ETOT 6 -119.18327933961 -6.276E-09 2.120E-12 2.890E-09
ETOT 7 -119.18327933965 -3.743E-11 1.913E-14 4.229E-11
ETOT 8 -119.18327933965 -4.974E-13 2.088E-16 4.755E-13
ETOT 9 -119.18327933965 4.263E-14 6.883E-17 4.849E-16
ETOT 7 -119.18327933965 -3.745E-11 1.913E-14 4.229E-11
ETOT 8 -119.18327933965 -6.111E-13 2.088E-16 4.755E-13
ETOT 9 -119.18327933965 1.421E-14 6.883E-17 4.849E-16
At SCF step 9 max residual= 6.88E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t54_MPI10o_DS3_1WF7
@ -1251,7 +1247,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI10o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1271,9 +1266,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 -119.18327880405 -6.166E-05 3.345E-08 1.623E-04
ETOT 5 -119.18327933392 -5.299E-07 1.630E-10 7.009E-07
ETOT 6 -119.18327933881 -4.882E-09 1.837E-12 2.994E-09
ETOT 7 -119.18327933885 -3.897E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327933885 -4.547E-13 2.061E-16 5.413E-13
ETOT 9 -119.18327933885 -1.279E-13 9.689E-17 4.342E-16
ETOT 7 -119.18327933885 -3.887E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327933885 -5.258E-13 2.061E-16 5.413E-13
ETOT 9 -119.18327933885 -8.527E-14 9.689E-17 4.342E-16
At SCF step 9 max residual= 9.69E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t54_MPI10o_DS3_1WF7
@ -1316,8 +1311,8 @@ tolerances: {tolwfr: 1.00E-16, }
1 1 2 2 -8.3935032078 -0.0000000000
1 1 3 2 -8.3935032078 -0.0000000000
1 1 1 4 -12.1951061104 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 8.3933203301 0.0000000000
2 1 2 1 16.7866406602 0.0000000000
@ -1327,7 +1322,7 @@ tolerances: {tolwfr: 1.00E-16, }
2 1 3 2 -8.3935032078 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -12.1951061104 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
3 1 1 1 8.3933203301 0.0000000000
3 1 2 1 8.3933203301 0.0000000000
@ -1336,7 +1331,7 @@ tolerances: {tolwfr: 1.00E-16, }
3 1 2 2 -8.3935032078 0.0000000000
3 1 3 2 -16.7870064156 -0.0000000000
3 1 1 4 -0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
3 1 3 4 -12.1951061104 0.0000000000
1 2 1 1 -16.7870063803 0.0000000000
@ -1346,7 +1341,7 @@ tolerances: {tolwfr: 1.00E-16, }
1 2 2 2 8.3933355913 0.0000000000
1 2 3 2 8.3933355913 0.0000000000
1 2 1 4 -37.1738833009 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 2 4 -0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 -8.3935031902 0.0000000000
@ -1357,7 +1352,7 @@ tolerances: {tolwfr: 1.00E-16, }
2 2 3 2 8.3933355913 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 -37.1738833009 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
2 2 3 4 -0.0000000000 0.0000000000
3 2 1 1 -8.3935031902 0.0000000000
3 2 2 1 -8.3935031902 -0.0000000000
@ -1371,9 +1366,9 @@ tolerances: {tolwfr: 1.00E-16, }
1 4 1 1 -12.1951061021 0.0000000000
1 4 2 1 -0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -37.1738832584 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 4 -119.1832793245 0.0000000000
1 4 2 4 39.7277597748 0.0000000000
@ -1407,7 +1402,7 @@ tolerances: {tolwfr: 1.00E-16, }
1 1 1 1 0.2988010085 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -0.2988075190 0.0000000000
1 1 2 2 -0.0000000000 -0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
@ -1422,7 +1417,7 @@ tolerances: {tolwfr: 1.00E-16, }
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.2988010085 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 -0.2988075190 -0.0000000000
@ -1430,7 +1425,7 @@ tolerances: {tolwfr: 1.00E-16, }
1 2 2 1 -0.0000000000 0.0000000000
1 2 3 1 -0.0000000000 -0.0000000000
1 2 1 2 0.2988015518 0.0000000000
1 2 2 2 -0.0000000000 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 -0.0000000000 0.0000000000
@ -1479,15 +1474,15 @@ tolerances: {tolwfr: 1.00E-16, }
1 1 2 4 -0.0000000000 0.0000000000
2 1 2 4 1.0590885810 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
1 2 2 4 -0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
2 2 2 4 -0.9164072813 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 3 4 1.0590885810 0.0000000000
1 2 3 4 -0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 3 4 -0.0000000000 0.0000000000
3 2 3 4 -0.9164072813 0.0000000000
Effective charges, in cartesian coordinates,
@ -1502,9 +1497,9 @@ tolerances: {tolwfr: 1.00E-16, }
1 4 2 1 0.0000000000 0.0000000000
2 4 2 1 1.0590885823 0.0000000000
3 4 2 1 -0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
3 4 3 1 1.0590885823 0.0000000000
@ -1512,9 +1507,9 @@ tolerances: {tolwfr: 1.00E-16, }
2 4 1 2 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
2 4 2 2 -0.9164072745 0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
@ -2234,6 +2229,11 @@ P mk1mem5 2
prepanl3 0
prepanl4 1
prepanl5 0
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
prtpot5 0
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -2307,51 +2307,50 @@ P mk1mem5 2
================================================================================
- Total cpu time (s,m,h): 16.1 0.27 0.004
- Total wall clock time (s,m,h): 16.3 0.27 0.005
- Total cpu time (s,m,h): 17.4 0.29 0.005
- Total wall clock time (s,m,h): 17.6 0.29 0.005
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 10, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 1.6, wall_time = 1.7
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 0.464 2.9 0.465 2.9 5 -1.00 1.00 1.00
- fourwf%(pot) 0.119 0.7 0.120 0.7 2495 -1.00 0.99 0.99
- abinit(2) 0.103 0.6 0.103 0.6 1 -1.00 1.00 1.00
- others (124) 0.288 1.8 0.289 1.8 -1 -1.00 1.00 1.00
-<BEGIN_TIMER mpi_nprocs = 10, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 1.7, wall_time = 1.9
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 0.481 2.8 0.482 2.7 5 -1.00 1.00 1.00
- fourwf%(pot) 0.130 0.8 0.131 0.7 2685 -1.00 0.99 0.99
- abinit(2) 0.114 0.7 0.115 0.7 1 -1.00 1.00 1.00
- others (136) 0.269 1.5 0.270 1.5 -1 -1.00 1.00 1.00
-<END_TIMER>
-
- subtotal 0.974 6.0 0.977 6.0 1.00 1.00
- subtotal 0.994 5.7 0.997 5.7 1.00 1.00
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 10, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 16.1, wall_time = 16.3
- cpu_time = 17.4, wall_time = 17.6
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 4.917 30.5 4.930 30.2 50 -1.00 1.00 1.00
- abinit(2) 1.060 6.6 1.063 6.5 10 -1.00 1.00 1.00
- fourwf%(pot) 0.925 5.7 0.931 5.7 18879 -1.00 0.99 0.99
- pspini 0.795 4.9 0.797 4.9 50 -1.00 1.00 1.00
- dfpt_vtorho:MPI 0.520 3.2 0.522 3.2 640 -1.00 1.00 1.00
- ewald 0.298 1.8 0.299 1.8 20 -1.00 1.00 1.00
- vtorho(MPI) 0.187 1.2 0.187 1.1 120 -1.00 1.00 1.00
- pead_nl_resp 0.176 1.1 0.177 1.1 150 -1.00 1.00 1.00
- fourwf%(G->r) 0.175 1.1 0.176 1.1 6848 -1.00 0.99 0.99
- fourdp 0.132 0.8 0.132 0.8 2510 -1.00 1.00 1.00
- nonlop(apply) 0.128 0.8 0.130 0.8 16127 -1.00 0.99 0.99
- inwffil(excl. calls) 0.103 0.6 0.104 0.6 310 -1.00 1.00 1.00
- stress 0.102 0.6 0.102 0.6 10 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.101 0.6 0.102 0.6 10 -1.00 1.00 1.00
- wfsinp(excl. calls) 0.089 0.6 0.090 0.5 220 -1.00 1.00 1.00
- others (112) 0.387 2.4 0.386 2.4 -1 -1.00 1.00 1.00
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 4.813 27.7 4.823 27.4 50 -1.00 1.00 1.00
- abinit(2) 1.174 6.8 1.177 6.7 10 -1.00 1.00 1.00
- fourwf%(pot) 0.971 5.6 0.977 5.5 19717 -1.00 0.99 0.99
- pspini 0.762 4.4 0.765 4.3 50 -1.00 1.00 1.00
- dfpt_vtorho:MPI 0.488 2.8 0.490 2.8 640 -1.00 1.00 1.00
- ewald 0.290 1.7 0.291 1.7 20 -1.00 0.99 0.99
- vtorho(MPI) 0.191 1.1 0.192 1.1 120 -1.00 1.00 1.00
- pead_nl_resp 0.179 1.0 0.180 1.0 150 -1.00 1.00 1.00
- fourwf%(G->r) 0.175 1.0 0.176 1.0 6848 -1.00 0.99 0.99
- nonlop(apply) 0.139 0.8 0.140 0.8 16965 -1.00 0.99 0.99
- fourdp 0.134 0.8 0.135 0.8 2510 -1.00 0.99 0.99
- stress 0.102 0.6 0.102 0.6 10 -1.00 0.99 0.99
- ewald2 (+vdw_dftd) 0.101 0.6 0.101 0.6 10 -1.00 0.99 0.99
- others (126) 0.491 2.8 0.490 2.8 -1 -1.00 1.00 1.00
-<END_TIMER>
- subtotal 10.096 62.6 10.127 62.1 1.00 1.00
- subtotal 10.008 57.6 10.039 57.0 1.00 1.00
================================================================================
@ -2437,10 +2436,10 @@ P mk1mem5 2
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 1.6 wall= 1.7
- Proc. 0 individual time (sec): cpu= 1.7 wall= 1.9
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 20 COMMENTs to log file.
+Overall time at end (sec) : cpu= 17.1 wall= 17.3
+Overall time at end (sec) : cpu= 18.5 wall= 18.7

215
tests/paral/Refs/t54_MPI2.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h44 )
.Starting date : Wed 4 May 2022.
- ( at 01h44 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI2/paral_t54_MPI2/t54.in
- output file -> t54_MPI2.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t54_MPI2/t54.abi
- output file -> t54_MPI2.abo
- root for input files -> t54_MPI2i
- root for output files -> t54_MPI2o
@ -34,7 +34,7 @@
- mband = 4 mffmem = 1 mkmem = 1
mpw = 15 nfft = 512 nkpt = 2
================================================================================
P This job should need less than 0.751 Mbytes of memory.
P This job should need less than 0.766 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -51,7 +51,7 @@ _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
- mband = 4 mffmem = 1 mkmem = 8
mpw = 15 nfft = 512 nkpt = 16
================================================================================
P This job should need less than 0.705 Mbytes of memory.
P This job should need less than 0.720 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -104,7 +104,7 @@ _ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
- mband = 4 mffmem = 1 mkmem = 8
mpw = 15 nfft = 512 nkpt = 16
================================================================================
P This job should need less than 0.767 Mbytes of memory.
P This job should need less than 0.782 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -329,6 +329,11 @@ P mk1mem5 8
prepanl3 0
prepanl4 1
prepanl5 0
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
prtpot5 0
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -440,8 +445,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -459,8 +464,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
1 -0.525725
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -741,7 +746,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI2o_DS2_WFK
==> initialize data related to q vector <==
@ -760,7 +764,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI2o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -777,16 +780,16 @@ tolerances: {tolwfr: 1.00E-22, }
ETOT 2 -10.008769926745 -5.468E-04 7.191E-07 0.000E+00
ETOT 3 -10.008770074748 -1.480E-07 9.903E-11 0.000E+00
ETOT 4 -10.008770074775 -2.721E-11 3.263E-14 0.000E+00
ETOT 5 -10.008770074775 -1.066E-14 1.341E-17 0.000E+00
ETOT 6 -10.008770074775 -1.776E-15 1.022E-20 0.000E+00
ETOT 7 -10.008770074775 1.776E-15 9.929E-23 0.000E+00
ETOT 5 -10.008770074775 -8.882E-15 1.341E-17 0.000E+00
ETOT 6 -10.008770074775 0.000E+00 1.022E-20 0.000E+00
ETOT 7 -10.008770074775 3.553E-15 9.929E-23 0.000E+00
At SCF step 7 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.380E-24; max= 99.287E-24
Mean square residual over all n,k,spin= 34.380E-24; max= 99.289E-24
dfpt_looppert : ek2= 1.6865112540E+01
f-sum rule ratio= 9.8215015844E-01
prteigrs : about to open file t54_MPI2t_1WF1_EIG
@ -818,7 +821,6 @@ tolerances: {tolwfr: 1.00E-22, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI2o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -835,16 +837,16 @@ tolerances: {tolwfr: 1.00E-22, }
ETOT 2 -10.008769928000 -5.368E-04 7.309E-07 0.000E+00
ETOT 3 -10.008770074630 -1.466E-07 9.903E-11 0.000E+00
ETOT 4 -10.008770074657 -2.745E-11 3.263E-14 0.000E+00
ETOT 5 -10.008770074657 -8.882E-15 1.341E-17 0.000E+00
ETOT 6 -10.008770074657 3.553E-15 1.022E-20 0.000E+00
ETOT 7 -10.008770074657 0.000E+00 9.790E-23 0.000E+00
ETOT 5 -10.008770074657 -1.066E-14 1.341E-17 0.000E+00
ETOT 6 -10.008770074657 1.776E-15 1.022E-20 0.000E+00
ETOT 7 -10.008770074657 1.776E-15 9.789E-23 0.000E+00
At SCF step 7 max residual= 9.79E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.719E-24; max= 97.900E-24
Mean square residual over all n,k,spin= 34.719E-24; max= 97.893E-24
dfpt_looppert : ek2= 1.6865112540E+01
f-sum rule ratio= 9.8215015843E-01
prteigrs : about to open file t54_MPI2t_1WF1_EIG
@ -876,7 +878,6 @@ tolerances: {tolwfr: 1.00E-22, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI2o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -893,16 +894,16 @@ tolerances: {tolwfr: 1.00E-22, }
ETOT 2 -10.008769926549 -5.467E-04 7.191E-07 0.000E+00
ETOT 3 -10.008770074534 -1.480E-07 9.903E-11 0.000E+00
ETOT 4 -10.008770074561 -2.720E-11 3.263E-14 0.000E+00
ETOT 5 -10.008770074561 -1.421E-14 1.341E-17 0.000E+00
ETOT 6 -10.008770074561 0.000E+00 1.022E-20 0.000E+00
ETOT 7 -10.008770074561 3.553E-15 9.928E-23 0.000E+00
ETOT 5 -10.008770074561 -1.066E-14 1.341E-17 0.000E+00
ETOT 6 -10.008770074561 3.553E-15 1.022E-20 0.000E+00
ETOT 7 -10.008770074561 -3.553E-15 9.929E-23 0.000E+00
At SCF step 7 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.874E-24; max= 99.283E-24
Mean square residual over all n,k,spin= 34.874E-24; max= 99.286E-24
dfpt_looppert : ek2= 1.6865112540E+01
f-sum rule ratio= 9.8215015842E-01
prteigrs : about to open file t54_MPI2t_1WF1_EIG
@ -985,7 +986,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI2o_DS2_WFK
==> initialize data related to q vector <==
@ -1023,7 +1023,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI2o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1041,9 +1040,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 3 16.786659716818 -1.902E-03 7.257E-07 2.598E-03
ETOT 4 16.786640828208 -1.889E-05 8.704E-09 4.034E-05
ETOT 5 16.786640703671 -1.245E-07 4.882E-11 7.393E-09
ETOT 6 16.786640703624 -4.695E-11 2.191E-14 4.568E-10
ETOT 7 16.786640703623 -9.877E-13 6.049E-16 7.236E-13
ETOT 8 16.786640703623 0.000E+00 9.690E-17 2.715E-15
ETOT 6 16.786640703624 -4.694E-11 2.191E-14 4.568E-10
ETOT 7 16.786640703623 -9.770E-13 6.049E-16 7.236E-13
ETOT 8 16.786640703623 -1.066E-14 9.690E-17 2.715E-15
At SCF step 8 max residual= 9.69E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t54_MPI2o_DS3_1WF7
@ -1082,7 +1081,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI2o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1100,9 +1098,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 3 16.786768763502 -7.482E-03 2.959E-06 1.089E-02
ETOT 4 16.786671258461 -9.751E-05 4.962E-08 1.053E-04
ETOT 5 16.786671051026 -2.074E-07 6.458E-11 6.564E-08
ETOT 6 16.786671050095 -9.312E-10 5.472E-13 7.533E-10
ETOT 7 16.786671050086 -8.413E-12 3.896E-15 8.314E-12
ETOT 8 16.786671050086 -8.527E-14 9.971E-17 1.454E-13
ETOT 6 16.786671050094 -9.312E-10 5.472E-13 7.533E-10
ETOT 7 16.786671050086 -8.420E-12 3.896E-15 8.314E-12
ETOT 8 16.786671050086 -9.237E-14 9.971E-17 1.454E-13
At SCF step 8 max residual= 9.97E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t54_MPI2o_DS3_1WF7
@ -1141,7 +1139,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI2o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1161,9 +1158,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 -119.18327880610 -6.166E-05 3.345E-08 1.623E-04
ETOT 5 -119.18327933599 -5.299E-07 1.630E-10 7.008E-07
ETOT 6 -119.18327934087 -4.881E-09 1.837E-12 2.994E-09
ETOT 7 -119.18327934091 -3.905E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327934091 -5.400E-13 2.062E-16 5.416E-13
ETOT 9 -119.18327934091 8.527E-14 9.700E-17 4.336E-16
ETOT 7 -119.18327934091 -3.918E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327934091 -4.405E-13 2.062E-16 5.416E-13
ETOT 9 -119.18327934091 5.684E-14 9.700E-17 4.336E-16
At SCF step 9 max residual= 9.70E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t54_MPI2o_DS3_1WF7
@ -1195,7 +1192,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI2o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1215,9 +1211,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 -119.18327882503 -6.165E-05 3.281E-08 1.682E-04
ETOT 5 -119.18327933333 -5.083E-07 1.532E-10 9.478E-07
ETOT 6 -119.18327933961 -6.276E-09 2.120E-12 2.890E-09
ETOT 7 -119.18327933965 -3.745E-11 1.913E-14 4.229E-11
ETOT 8 -119.18327933965 -4.263E-13 2.088E-16 4.755E-13
ETOT 9 -119.18327933965 -1.137E-13 6.883E-17 4.849E-16
ETOT 7 -119.18327933965 -3.743E-11 1.913E-14 4.229E-11
ETOT 8 -119.18327933965 -5.400E-13 2.088E-16 4.755E-13
ETOT 9 -119.18327933965 0.000E+00 6.883E-17 4.849E-16
At SCF step 9 max residual= 6.88E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t54_MPI2o_DS3_1WF7
@ -1249,7 +1245,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI2o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1269,9 +1264,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 -119.18327880405 -6.166E-05 3.345E-08 1.623E-04
ETOT 5 -119.18327933392 -5.299E-07 1.630E-10 7.009E-07
ETOT 6 -119.18327933881 -4.882E-09 1.837E-12 2.994E-09
ETOT 7 -119.18327933885 -3.891E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327933885 -4.547E-13 2.061E-16 5.413E-13
ETOT 9 -119.18327933885 -2.416E-13 9.689E-17 4.342E-16
ETOT 7 -119.18327933885 -3.892E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327933885 -4.974E-13 2.061E-16 5.413E-13
ETOT 9 -119.18327933885 -1.990E-13 9.689E-17 4.342E-16
At SCF step 9 max residual= 9.69E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t54_MPI2o_DS3_1WF7
@ -1314,8 +1309,8 @@ tolerances: {tolwfr: 1.00E-16, }
1 1 2 2 -8.3935032078 -0.0000000000
1 1 3 2 -8.3935032078 -0.0000000000
1 1 1 4 -12.1951061104 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 8.3933203301 0.0000000000
2 1 2 1 16.7866406602 0.0000000000
@ -1325,7 +1320,7 @@ tolerances: {tolwfr: 1.00E-16, }
2 1 3 2 -8.3935032078 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -12.1951061104 0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 8.3933203301 0.0000000000
3 1 2 1 8.3933203301 0.0000000000
@ -1353,7 +1348,7 @@ tolerances: {tolwfr: 1.00E-16, }
2 2 1 2 8.3933355913 0.0000000000
2 2 2 2 16.7866711826 0.0000000000
2 2 3 2 8.3933355913 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 -37.1738833009 0.0000000000
2 2 3 4 -0.0000000000 0.0000000000
@ -1368,8 +1363,8 @@ tolerances: {tolwfr: 1.00E-16, }
3 2 3 4 -37.1738833009 0.0000000000
1 4 1 1 -12.1951061021 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
1 4 2 1 -0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -37.1738832584 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
@ -1380,9 +1375,9 @@ tolerances: {tolwfr: 1.00E-16, }
2 4 1 1 0.0000000000 0.0000000000
2 4 2 1 -12.1951061021 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 1 2 -0.0000000000 0.0000000000
2 4 2 2 -37.1738832584 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 1 4 39.7277597748 0.0000000000
2 4 2 4 -119.1832793245 0.0000000000
2 4 3 4 39.7277597748 0.0000000000
@ -1391,7 +1386,7 @@ tolerances: {tolwfr: 1.00E-16, }
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -12.1951061021 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
3 4 3 2 -37.1738832584 0.0000000000
3 4 1 4 39.7277597748 0.0000000000
3 4 2 4 39.7277597748 0.0000000000
@ -1428,21 +1423,21 @@ tolerances: {tolwfr: 1.00E-16, }
1 2 2 1 -0.0000000000 0.0000000000
1 2 3 1 0.0000000000 -0.0000000000
1 2 1 2 0.2988015518 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 2 2 -0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 -0.0000000000 0.0000000000
2 2 2 1 -0.2988075183 0.0000000000
2 2 3 1 -0.0000000000 -0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 1 2 -0.0000000000 0.0000000000
2 2 2 2 0.2988015518 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 -0.0000000000
3 2 2 1 -0.0000000000 -0.0000000000
3 2 3 1 -0.2988075183 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.2988015518 0.0000000000
Dielectric tensor, in cartesian coordinates,
@ -1472,7 +1467,7 @@ tolerances: {tolwfr: 1.00E-16, }
3 1 1 4 0.0000000000 0.0000000000
1 2 1 4 -0.9164072813 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 1 4 -0.0000000000 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
2 1 2 4 1.0590885810 0.0000000000
@ -1482,7 +1477,7 @@ tolerances: {tolwfr: 1.00E-16, }
3 2 2 4 0.0000000000 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
3 1 3 4 1.0590885810 0.0000000000
1 2 3 4 -0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
@ -1988,7 +1983,7 @@ meta: {optdriver: 5, }
susceptibility tensor (Bohr^-1)
induced by an atomic displacement
atom displacement
1 1 -0.000000000 -0.000000000 -0.000000000
1 1 0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.085685232
-0.000000000 -0.085685232 -0.000000000
1 2 0.000000001 0.000000000 -0.085685231
@ -1998,7 +1993,7 @@ meta: {optdriver: 5, }
-0.085685231 0.000000000 0.000000000
0.000000000 0.000000000 0.000000001
2 1 0.000000000 0.000000000 0.000000000
2 1 -0.000000000 0.000000000 0.000000000
0.000000000 0.000000000 0.090381936
0.000000000 0.090381936 -0.000000000
2 2 -0.000000000 -0.000000000 0.090381935
@ -2232,6 +2227,11 @@ P mk1mem5 8
prepanl3 0
prepanl4 1
prepanl5 0
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
prtpot5 0
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -2305,62 +2305,55 @@ P mk1mem5 8
================================================================================
- Total cpu time (s,m,h): 7.9 0.13 0.002
- Total wall clock time (s,m,h): 20.8 0.35 0.006
- Total cpu time (s,m,h): 16.1 0.27 0.004
- Total wall clock time (s,m,h): 96.6 1.61 0.027
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 3.9, wall_time = 10.6
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 0.765 9.7 1.884 9.1 5 -1.00 0.41 0.41
- fourwf%(pot) 0.700 8.9 1.635 7.9 9435 -1.00 0.43 0.43
- dfpt_vtorho:MPI 0.243 3.1 0.875 4.2 64 -1.00 0.28 0.28
- abinit(2) 0.171 2.2 0.488 2.3 1 -1.00 0.35 0.35
- fourwf%(G->r) 0.131 1.7 0.293 1.4 3424 -1.00 0.45 0.45
- pspini 0.127 1.6 0.378 1.8 5 -1.00 0.34 0.34
- pead_nl_resp 0.099 1.3 0.287 1.4 15 -1.00 0.34 0.34
- nonlop(apply) 0.095 1.2 0.326 1.6 8059 -1.00 0.29 0.29
- ewald 0.041 0.5 0.126 0.6 2 -1.00 0.33 0.33
- others (118) 0.354 4.5 0.702 3.4 -1 -1.00 0.50 0.50
-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 8.1, wall_time = 48.8
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- dfptnl_mv 0.990 6.2 5.970 6.2 7 -1.00 0.17 0.17
- invars2 0.850 5.3 5.039 5.2 5 -1.00 0.17 0.17
- fourwf%(pot) 0.724 4.5 3.328 3.4 9845 -1.00 0.22 0.22
- dfpt_vtorho:MPI 0.301 1.9 3.858 4.0 64 -1.00 0.08 0.08
- abinit(2) 0.192 1.2 1.135 1.2 1 -1.00 0.17 0.17
- pspini 0.131 0.8 0.799 0.8 5 -1.00 0.16 0.16
- newkpt(excl. rwwf ) 0.126 0.8 0.717 0.7 -1 -1.00 0.18 0.18
- pead_nl_resp 0.124 0.8 0.810 0.8 15 -1.00 0.15 0.15
- wfsinp(excl. calls) 0.094 0.6 0.656 0.7 12 -1.00 0.14 0.14
- others (130) 0.544 3.4 2.212 2.3 -1 -1.00 0.25 0.25
-<END_TIMER>
-
- subtotal 2.725 34.5 6.995 33.6 0.39 0.39
- subtotal 4.076 25.3 24.523 25.4 0.17 0.17
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 7.9, wall_time = 20.8
- cpu_time = 16.1, wall_time = 96.6
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 1.519 19.3 3.867 18.6 10 -1.00 0.39 0.39
- fourwf%(pot) 1.419 18.0 3.387 16.3 18879 -1.00 0.42 0.42
- dfpt_vtorho:MPI 0.479 6.1 1.570 7.5 128 -1.00 0.30 0.30
- abinit(2) 0.334 4.2 0.941 4.5 2 -1.00 0.35 0.35
- fourwf%(G->r) 0.266 3.4 0.710 3.4 6848 -1.00 0.37 0.37
- pspini 0.250 3.2 0.721 3.5 10 -1.00 0.35 0.35
- pead_nl_resp 0.219 2.8 0.577 2.8 30 -1.00 0.38 0.38
- nonlop(apply) 0.185 2.3 0.536 2.6 16127 -1.00 0.35 0.35
- inwffil(excl. calls) 0.088 1.1 0.160 0.8 62 -1.00 0.55 0.55
- ewald 0.084 1.1 0.209 1.0 4 -1.00 0.40 0.40
- newkpt(excl. rwwf ) 0.074 0.9 0.117 0.6 -2 -1.00 0.64 0.64
- getghc-other 0.066 0.8 0.181 0.9 -2 -1.00 0.36 0.36
- dfpt_vtorho-kpt loop 0.066 0.8 0.135 0.6 128 -1.00 0.49 0.49
- wfsinp(excl. calls) 0.064 0.8 0.176 0.8 44 -1.00 0.37 0.37
- mkffnl 0.064 0.8 0.141 0.7 1560 -1.00 0.45 0.45
- getgh1c_setup 0.060 0.8 0.116 0.6 1024 -1.00 0.52 0.52
- projbd 0.056 0.7 0.146 0.7 32756 -1.00 0.38 0.38
- listkk 0.050 0.6 0.108 0.5 2 -1.00 0.46 0.46
- vtorho(MPI) 0.045 0.6 0.138 0.7 24 -1.00 0.32 0.32
- fourdp 0.041 0.5 0.110 0.5 502 -1.00 0.37 0.37
- others (107) 0.059 0.8 0.010 0.0 -1 -1.00 5.94 5.94
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- dfptnl_mv 1.988 12.4 11.974 12.4 14 -1.00 0.17 0.17
- invars2 1.709 10.6 10.200 10.6 10 -1.00 0.17 0.17
- fourwf%(pot) 1.428 8.9 6.888 7.1 19717 -1.00 0.21 0.21
- dfpt_vtorho:MPI 0.684 4.3 7.920 8.2 128 -1.00 0.09 0.09
- abinit(2) 0.392 2.4 2.367 2.4 2 -1.00 0.17 0.17
- pspini 0.273 1.7 1.656 1.7 10 -1.00 0.16 0.16
- fourwf%(G->r) 0.255 1.6 0.866 0.9 6848 -1.00 0.29 0.29
- newkpt(excl. rwwf ) 0.235 1.5 1.361 1.4 -2 -1.00 0.17 0.17
- pead_nl_resp 0.234 1.5 1.681 1.7 30 -1.00 0.14 0.14
- nonlop(apply) 0.193 1.2 0.578 0.6 16965 -1.00 0.33 0.33
- wfsinp(excl. calls) 0.186 1.2 1.291 1.3 24 -1.00 0.14 0.14
- ewald 0.098 0.6 0.531 0.5 4 -1.00 0.18 0.18
- others (127) 0.519 3.2 2.405 2.5 -1 -1.00 0.22 0.22
-<END_TIMER>
- subtotal 5.488 69.6 14.056 67.5 0.39 0.39
- subtotal 8.194 51.0 49.718 51.5 0.16 0.16
================================================================================
@ -2446,10 +2439,10 @@ P mk1mem5 8
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 3.9 wall= 10.6
- Proc. 0 individual time (sec): cpu= 8.2 wall= 49.3
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 20 COMMENTs to log file.
+Overall time at end (sec) : cpu= 8.1 wall= 21.3
+Overall time at end (sec) : cpu= 16.4 wall= 98.6

217
tests/paral/Refs/t54_MPI4.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h49 )
.Starting date : Wed 4 May 2022.
- ( at 01h50 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI4/paral_t54_MPI4/t54.in
- output file -> t54_MPI4.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t54_MPI4/t54.abi
- output file -> t54_MPI4.abo
- root for input files -> t54_MPI4i
- root for output files -> t54_MPI4o
@ -34,7 +34,7 @@
- mband = 4 mffmem = 1 mkmem = 1
mpw = 15 nfft = 512 nkpt = 2
================================================================================
P This job should need less than 0.751 Mbytes of memory.
P This job should need less than 0.766 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -51,7 +51,7 @@ _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
- mband = 4 mffmem = 1 mkmem = 4
mpw = 15 nfft = 512 nkpt = 16
================================================================================
P This job should need less than 0.700 Mbytes of memory.
P This job should need less than 0.715 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -104,7 +104,7 @@ _ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
- mband = 4 mffmem = 1 mkmem = 4
mpw = 15 nfft = 512 nkpt = 16
================================================================================
P This job should need less than 0.763 Mbytes of memory.
P This job should need less than 0.778 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -329,6 +329,11 @@ P mk1mem5 4
prepanl3 0
prepanl4 1
prepanl5 0
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
prtpot5 0
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -441,8 +446,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -460,8 +465,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
1 -0.525725
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -742,7 +747,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI4o_DS2_WFK
==> initialize data related to q vector <==
@ -761,7 +765,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI4o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -777,17 +780,17 @@ tolerances: {tolwfr: 1.00E-22, }
-ETOT 1 -10.008223146178 -1.001E+01 1.227E-03 0.000E+00
ETOT 2 -10.008769926745 -5.468E-04 7.191E-07 0.000E+00
ETOT 3 -10.008770074748 -1.480E-07 9.903E-11 0.000E+00
ETOT 4 -10.008770074775 -2.721E-11 3.263E-14 0.000E+00
ETOT 5 -10.008770074775 -5.329E-15 1.341E-17 0.000E+00
ETOT 6 -10.008770074775 -3.553E-15 1.022E-20 0.000E+00
ETOT 7 -10.008770074775 3.553E-15 9.929E-23 0.000E+00
ETOT 4 -10.008770074775 -2.720E-11 3.263E-14 0.000E+00
ETOT 5 -10.008770074775 -1.066E-14 1.341E-17 0.000E+00
ETOT 6 -10.008770074775 -1.243E-14 1.022E-20 0.000E+00
ETOT 7 -10.008770074775 7.105E-15 9.929E-23 0.000E+00
At SCF step 7 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.380E-24; max= 99.291E-24
Mean square residual over all n,k,spin= 34.380E-24; max= 99.293E-24
dfpt_looppert : ek2= 1.6865112540E+01
f-sum rule ratio= 9.8215015844E-01
prteigrs : about to open file t54_MPI4t_1WF1_EIG
@ -819,7 +822,6 @@ tolerances: {tolwfr: 1.00E-22, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI4o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -836,16 +838,16 @@ tolerances: {tolwfr: 1.00E-22, }
ETOT 2 -10.008769928000 -5.368E-04 7.309E-07 0.000E+00
ETOT 3 -10.008770074630 -1.466E-07 9.903E-11 0.000E+00
ETOT 4 -10.008770074657 -2.744E-11 3.263E-14 0.000E+00
ETOT 5 -10.008770074657 -1.421E-14 1.341E-17 0.000E+00
ETOT 6 -10.008770074657 7.105E-15 1.022E-20 0.000E+00
ETOT 7 -10.008770074657 -3.553E-15 9.790E-23 0.000E+00
ETOT 5 -10.008770074657 -1.066E-14 1.341E-17 0.000E+00
ETOT 6 -10.008770074657 -3.553E-15 1.022E-20 0.000E+00
ETOT 7 -10.008770074657 0.000E+00 9.789E-23 0.000E+00
At SCF step 7 max residual= 9.79E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.719E-24; max= 97.896E-24
Mean square residual over all n,k,spin= 34.719E-24; max= 97.894E-24
dfpt_looppert : ek2= 1.6865112540E+01
f-sum rule ratio= 9.8215015843E-01
prteigrs : about to open file t54_MPI4t_1WF1_EIG
@ -877,7 +879,6 @@ tolerances: {tolwfr: 1.00E-22, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI4o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -894,16 +895,16 @@ tolerances: {tolwfr: 1.00E-22, }
ETOT 2 -10.008769926549 -5.467E-04 7.191E-07 0.000E+00
ETOT 3 -10.008770074534 -1.480E-07 9.903E-11 0.000E+00
ETOT 4 -10.008770074561 -2.720E-11 3.263E-14 0.000E+00
ETOT 5 -10.008770074561 -1.243E-14 1.341E-17 0.000E+00
ETOT 5 -10.008770074561 -1.421E-14 1.341E-17 0.000E+00
ETOT 6 -10.008770074561 3.553E-15 1.022E-20 0.000E+00
ETOT 7 -10.008770074561 3.553E-15 9.929E-23 0.000E+00
ETOT 7 -10.008770074561 1.776E-15 9.928E-23 0.000E+00
At SCF step 7 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.874E-24; max= 99.285E-24
Mean square residual over all n,k,spin= 34.874E-24; max= 99.281E-24
dfpt_looppert : ek2= 1.6865112540E+01
f-sum rule ratio= 9.8215015842E-01
prteigrs : about to open file t54_MPI4t_1WF1_EIG
@ -986,7 +987,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI4o_DS2_WFK
==> initialize data related to q vector <==
@ -1024,7 +1024,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI4o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1044,7 +1043,7 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 5 16.786640703671 -1.245E-07 4.882E-11 7.393E-09
ETOT 6 16.786640703624 -4.693E-11 2.191E-14 4.568E-10
ETOT 7 16.786640703623 -9.877E-13 6.049E-16 7.236E-13
ETOT 8 16.786640703623 -7.105E-15 9.690E-17 2.715E-15
ETOT 8 16.786640703623 -1.421E-14 9.690E-17 2.715E-15
At SCF step 8 max residual= 9.69E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t54_MPI4o_DS3_1WF7
@ -1083,7 +1082,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI4o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1102,8 +1100,8 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 16.786671258461 -9.751E-05 4.962E-08 1.053E-04
ETOT 5 16.786671051026 -2.074E-07 6.458E-11 6.564E-08
ETOT 6 16.786671050094 -9.312E-10 5.472E-13 7.533E-10
ETOT 7 16.786671050086 -8.399E-12 3.896E-15 8.314E-12
ETOT 8 16.786671050086 -1.066E-13 9.971E-17 1.454E-13
ETOT 7 16.786671050086 -8.392E-12 3.896E-15 8.314E-12
ETOT 8 16.786671050086 -9.948E-14 9.971E-17 1.454E-13
At SCF step 8 max residual= 9.97E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t54_MPI4o_DS3_1WF7
@ -1142,7 +1140,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI4o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1162,9 +1159,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 -119.18327880610 -6.166E-05 3.345E-08 1.623E-04
ETOT 5 -119.18327933599 -5.299E-07 1.630E-10 7.008E-07
ETOT 6 -119.18327934087 -4.881E-09 1.837E-12 2.994E-09
ETOT 7 -119.18327934091 -3.902E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327934091 -4.974E-13 2.062E-16 5.416E-13
ETOT 9 -119.18327934091 -5.684E-14 9.700E-17 4.336E-16
ETOT 7 -119.18327934091 -3.898E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327934091 -5.258E-13 2.062E-16 5.416E-13
ETOT 9 -119.18327934091 8.527E-14 9.700E-17 4.336E-16
At SCF step 9 max residual= 9.70E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t54_MPI4o_DS3_1WF7
@ -1196,7 +1193,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI4o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1216,9 +1212,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 -119.18327882503 -6.165E-05 3.281E-08 1.682E-04
ETOT 5 -119.18327933333 -5.083E-07 1.532E-10 9.478E-07
ETOT 6 -119.18327933961 -6.276E-09 2.120E-12 2.890E-09
ETOT 7 -119.18327933965 -3.736E-11 1.913E-14 4.229E-11
ETOT 7 -119.18327933965 -3.742E-11 1.913E-14 4.229E-11
ETOT 8 -119.18327933965 -5.542E-13 2.088E-16 4.755E-13
ETOT 9 -119.18327933965 0.000E+00 6.883E-17 4.849E-16
ETOT 9 -119.18327933965 4.263E-14 6.883E-17 4.849E-16
At SCF step 9 max residual= 6.88E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t54_MPI4o_DS3_1WF7
@ -1250,7 +1246,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54_MPI4o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -1270,9 +1265,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 -119.18327880405 -6.166E-05 3.345E-08 1.623E-04
ETOT 5 -119.18327933392 -5.299E-07 1.630E-10 7.009E-07
ETOT 6 -119.18327933881 -4.882E-09 1.837E-12 2.994E-09
ETOT 7 -119.18327933885 -3.887E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327933885 -5.258E-13 2.061E-16 5.413E-13
ETOT 9 -119.18327933885 -1.137E-13 9.689E-17 4.342E-16
ETOT 7 -119.18327933885 -3.894E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327933885 -4.832E-13 2.061E-16 5.413E-13
ETOT 9 -119.18327933885 -1.563E-13 9.689E-17 4.342E-16
At SCF step 9 max residual= 9.69E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t54_MPI4o_DS3_1WF7
@ -1324,9 +1319,9 @@ tolerances: {tolwfr: 1.00E-16, }
2 1 1 2 -8.3935032078 -0.0000000000
2 1 2 2 -16.7870064156 0.0000000000
2 1 3 2 -8.3935032078 0.0000000000
2 1 1 4 -0.0000000000 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -12.1951061104 0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 8.3933203301 0.0000000000
3 1 2 1 8.3933203301 0.0000000000
@ -1345,7 +1340,7 @@ tolerances: {tolwfr: 1.00E-16, }
1 2 2 2 8.3933355913 0.0000000000
1 2 3 2 8.3933355913 0.0000000000
1 2 1 4 -37.1738833009 0.0000000000
1 2 2 4 -0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 -8.3935031902 0.0000000000
@ -1356,7 +1351,7 @@ tolerances: {tolwfr: 1.00E-16, }
2 2 3 2 8.3933355913 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 -37.1738833009 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
2 2 3 4 -0.0000000000 0.0000000000
3 2 1 1 -8.3935031902 0.0000000000
3 2 2 1 -8.3935031902 -0.0000000000
@ -1364,7 +1359,7 @@ tolerances: {tolwfr: 1.00E-16, }
3 2 1 2 8.3933355913 0.0000000000
3 2 2 2 8.3933355913 0.0000000000
3 2 3 2 16.7866711826 0.0000000000
3 2 1 4 -0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 -37.1738833009 0.0000000000
@ -1372,18 +1367,18 @@ tolerances: {tolwfr: 1.00E-16, }
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
1 4 1 2 -37.1738832584 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 4 -119.1832793245 0.0000000000
1 4 2 4 39.7277597748 0.0000000000
1 4 3 4 39.7277597748 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 1 1 -0.0000000000 0.0000000000
2 4 2 1 -12.1951061021 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 -0.0000000000 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 -37.1738832584 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 1 4 39.7277597748 0.0000000000
2 4 2 4 -119.1832793245 0.0000000000
2 4 3 4 39.7277597748 0.0000000000
@ -1392,7 +1387,7 @@ tolerances: {tolwfr: 1.00E-16, }
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -12.1951061021 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
3 4 3 2 -37.1738832584 0.0000000000
3 4 1 4 39.7277597748 0.0000000000
3 4 2 4 39.7277597748 0.0000000000
@ -1406,7 +1401,7 @@ tolerances: {tolwfr: 1.00E-16, }
1 1 1 1 0.2988010085 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 -0.2988075190 0.0000000000
1 1 2 2 -0.0000000000 -0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
@ -1430,16 +1425,16 @@ tolerances: {tolwfr: 1.00E-16, }
1 2 3 1 0.0000000000 -0.0000000000
1 2 1 2 0.2988015518 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 3 2 -0.0000000000 0.0000000000
2 2 1 1 -0.0000000000 0.0000000000
2 2 2 1 -0.2988075183 0.0000000000
2 2 3 1 -0.0000000000 -0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 1 2 -0.0000000000 0.0000000000
2 2 2 2 0.2988015518 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 -0.0000000000 -0.0000000000
3 2 1 1 0.0000000000 -0.0000000000
3 2 2 1 -0.0000000000 -0.0000000000
3 2 3 1 -0.2988075183 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
@ -1456,7 +1451,7 @@ tolerances: {tolwfr: 1.00E-16, }
2 4 1 4 0.0000000000 -0.0000000000
2 4 2 4 5.7719768650 -0.0000000000
2 4 3 4 0.0000000000 -0.0000000000
2 4 3 4 -0.0000000000 -0.0000000000
3 4 1 4 0.0000000000 -0.0000000000
3 4 2 4 0.0000000000 -0.0000000000
@ -1486,7 +1481,7 @@ tolerances: {tolwfr: 1.00E-16, }
2 1 3 4 0.0000000000 0.0000000000
3 1 3 4 1.0590885810 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 3 4 -0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 3 4 -0.9164072813 0.0000000000
Effective charges, in cartesian coordinates,
@ -1503,20 +1498,20 @@ tolerances: {tolwfr: 1.00E-16, }
2 4 2 1 1.0590885823 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
3 4 3 1 1.0590885823 0.0000000000
1 4 1 2 -0.9164072745 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
2 4 2 2 -0.9164072745 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
3 4 3 2 -0.9164072745 0.0000000000
@ -1989,7 +1984,7 @@ meta: {optdriver: 5, }
susceptibility tensor (Bohr^-1)
induced by an atomic displacement
atom displacement
1 1 -0.000000000 -0.000000000 -0.000000000
1 1 0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.085685232
-0.000000000 -0.085685232 -0.000000000
1 2 0.000000001 0.000000000 -0.085685231
@ -2233,6 +2228,11 @@ P mk1mem5 4
prepanl3 0
prepanl4 1
prepanl5 0
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
prtpot5 0
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -2306,59 +2306,54 @@ P mk1mem5 4
================================================================================
- Total cpu time (s,m,h): 7.1 0.12 0.002
- Total wall clock time (s,m,h): 7.1 0.12 0.002
- Total cpu time (s,m,h): 9.6 0.16 0.003
- Total wall clock time (s,m,h): 9.8 0.16 0.003
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 1.8, wall_time = 1.9
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 0.479 6.8 0.480 6.7 5 -1.00 1.00 1.00
- fourwf%(pot) 0.220 3.1 0.222 3.1 4828 -1.00 0.99 0.99
- abinit(2) 0.107 1.5 0.108 1.5 1 -1.00 1.00 1.00
- pspini 0.074 1.0 0.074 1.0 5 -1.00 1.00 1.00
- dfpt_vtorho:MPI 0.067 0.9 0.067 0.9 64 -1.00 1.00 1.00
- fourwf%(G->r) 0.041 0.6 0.041 0.6 1712 -1.00 0.99 0.99
- others (121) 0.227 3.2 0.227 3.2 -1 -1.00 1.00 1.00
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 2.4, wall_time = 2.6
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 0.581 6.0 0.583 5.9 5 -1.00 1.00 1.00
- fourwf%(pot) 0.278 2.9 0.279 2.8 4991 -1.00 0.99 0.99
- abinit(2) 0.124 1.3 0.125 1.3 1 -1.00 1.00 1.00
- pspini 0.092 1.0 0.093 0.9 5 -1.00 1.00 1.00
- fourwf%(G->r) 0.050 0.5 0.050 0.5 1712 -1.00 0.99 0.99
- others (134) 0.299 3.1 0.300 3.0 -1 -1.00 1.00 1.00
-<END_TIMER>
-
- subtotal 1.216 17.2 1.219 17.1 1.00 1.00
- subtotal 1.424 14.8 1.430 14.5 1.00 1.00
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 7.1, wall_time = 7.1
- cpu_time = 9.6, wall_time = 9.8
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 1.992 28.2 1.998 28.0 20 -1.00 1.00 1.00
- fourwf%(pot) 0.959 13.6 0.965 13.5 18879 -1.00 0.99 0.99
- abinit(2) 0.413 5.8 0.414 5.8 4 -1.00 1.00 1.00
- pspini 0.317 4.5 0.318 4.5 20 -1.00 1.00 1.00
- fourwf%(G->r) 0.182 2.6 0.183 2.6 6848 -1.00 0.99 0.99
- pead_nl_resp 0.139 2.0 0.140 2.0 60 -1.00 1.00 1.00
- nonlop(apply) 0.133 1.9 0.135 1.9 16127 -1.00 0.99 0.99
- dfpt_vtorho:MPI 0.124 1.7 0.124 1.7 256 -1.00 1.00 1.00
- ewald 0.117 1.7 0.118 1.7 8 -1.00 1.00 1.00
- getghc-other 0.054 0.8 0.051 0.7 -4 -1.00 1.05 1.05
- fourdp 0.054 0.8 0.054 0.8 1004 -1.00 1.00 1.00
- vtorho(MPI) 0.053 0.8 0.053 0.8 48 -1.00 1.00 1.00
- dfpt_vtorho-kpt loop 0.051 0.7 0.051 0.7 256 -1.00 1.00 1.00
- mkffnl 0.050 0.7 0.050 0.7 1560 -1.00 0.99 0.99
- getgh1c_setup 0.046 0.7 0.046 0.6 1024 -1.00 1.00 1.00
- inwffil(excl. calls) 0.045 0.6 0.045 0.6 124 -1.00 1.00 1.00
- projbd 0.042 0.6 0.042 0.6 32756 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 0.042 0.6 0.042 0.6 -4 -1.00 1.00 1.00
- stress 0.042 0.6 0.042 0.6 4 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.042 0.6 0.042 0.6 4 -1.00 1.00 1.00
- others (107) 0.033 0.5 0.033 0.5 -1 -1.00 1.01 1.01
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 2.488 25.8 2.498 25.4 20 -1.00 1.00 1.00
- fourwf%(pot) 1.144 11.9 1.151 11.7 19717 -1.00 0.99 0.99
- abinit(2) 0.627 6.5 0.629 6.4 4 -1.00 1.00 1.00
- pspini 0.377 3.9 0.379 3.8 20 -1.00 1.00 1.00
- fourwf%(G->r) 0.209 2.2 0.211 2.1 6848 -1.00 0.99 0.99
- nonlop(apply) 0.165 1.7 0.167 1.7 16965 -1.00 0.99 0.99
- pead_nl_resp 0.148 1.5 0.149 1.5 60 -1.00 0.99 0.99
- ewald 0.140 1.5 0.140 1.4 8 -1.00 1.00 1.00
- dfpt_vtorho:MPI 0.112 1.2 0.113 1.1 256 -1.00 1.00 1.00
- fourdp 0.062 0.6 0.062 0.6 1004 -1.00 0.99 0.99
- dfpt_vtorho-kpt loop 0.059 0.6 0.060 0.6 256 -1.00 0.99 0.99
- getghc-other 0.058 0.6 0.056 0.6 -4 -1.00 1.05 1.05
- mkffnl 0.056 0.6 0.057 0.6 1560 -1.00 0.99 0.99
- getgh1c_setup 0.053 0.6 0.053 0.5 1024 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 0.051 0.5 0.051 0.5 -4 -1.00 1.00 1.00
- others (124) 0.241 2.5 0.242 2.5 -1 -1.00 1.00 1.00
-<END_TIMER>
- subtotal 4.930 69.7 4.946 69.4 1.00 1.00
- subtotal 5.991 62.2 6.018 61.1 1.00 1.00
================================================================================
@ -2444,10 +2439,10 @@ P mk1mem5 4
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 1.8 wall= 1.9
- Proc. 0 individual time (sec): cpu= 2.4 wall= 2.6
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 20 COMMENTs to log file.
+Overall time at end (sec) : cpu= 7.4 wall= 7.4
+Overall time at end (sec) : cpu= 10.0 wall= 10.3

149
tests/paral/Refs/t55_MPI1.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h18 )
.Starting date : Wed 4 May 2022.
- ( at 01h21 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI1/paral_t55_MPI1/t55.in
- output file -> t55_MPI1.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t55_MPI1/t55.abi
- output file -> t55_MPI1.abo
- root for input files -> t55_MPI1i
- root for output files -> t55_MPI1o
@ -34,7 +34,7 @@
- mband = 4 mffmem = 1 mkmem = 2
mpw = 15 nfft = 512 nkpt = 2
================================================================================
P This job should need less than 0.752 Mbytes of memory.
P This job should need less than 0.767 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -51,7 +51,7 @@ _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
- mband = 4 mffmem = 1 mkmem = 16
mpw = 15 nfft = 512 nkpt = 16
================================================================================
P This job should need less than 0.713 Mbytes of memory.
P This job should need less than 0.728 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -231,6 +231,10 @@ P mk1mem4 16
optdriver2 0
optdriver3 1
optdriver4 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -332,8 +336,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -351,8 +355,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
1 -0.525725
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -633,7 +637,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI1o_DS2_WFK
==> initialize data related to q vector <==
@ -650,7 +653,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI1o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -763,7 +765,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI1o_DS2_WFK
==> initialize data related to q vector <==
@ -813,7 +814,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI1o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -831,9 +831,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 3 16.786659730988 -1.903E-03 7.287E-07 2.599E-03
ETOT 4 16.786640828204 -1.890E-05 8.702E-09 4.034E-05
ETOT 5 16.786640703688 -1.245E-07 4.872E-11 7.431E-09
ETOT 6 16.786640703643 -4.567E-11 1.502E-14 4.705E-10
ETOT 7 16.786640703642 -1.030E-12 6.425E-16 7.707E-13
ETOT 8 16.786640703642 -3.553E-15 9.060E-17 1.515E-14
ETOT 6 16.786640703643 -4.568E-11 1.502E-14 4.705E-10
ETOT 7 16.786640703642 -1.023E-12 6.425E-16 7.707E-13
ETOT 8 16.786640703642 -7.105E-15 9.060E-17 1.515E-14
At SCF step 8 max residual= 9.06E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t55_MPI1o_DS3_1WF7
@ -872,7 +872,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI1o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -891,7 +890,7 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 16.786671257835 -9.737E-05 4.961E-08 1.052E-04
ETOT 5 16.786671051061 -2.068E-07 6.430E-11 6.584E-08
ETOT 6 16.786671050129 -9.317E-10 5.313E-13 7.531E-10
ETOT 7 16.786671050120 -8.569E-12 4.480E-15 8.811E-12
ETOT 7 16.786671050120 -8.562E-12 4.480E-15 8.811E-12
ETOT 8 16.786671050120 6.395E-14 9.355E-17 1.571E-13
At SCF step 8 max residual= 9.35E-17 < tolwfr= 1.00E-16 =>converged.
@ -930,7 +929,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI1o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -950,7 +948,7 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 -119.18327880604 -6.166E-05 3.345E-08 1.623E-04
ETOT 5 -119.18327933592 -5.299E-07 1.630E-10 7.008E-07
ETOT 6 -119.18327934080 -4.881E-09 1.837E-12 2.994E-09
ETOT 7 -119.18327934084 -3.875E-11 1.899E-14 4.263E-11
ETOT 7 -119.18327934084 -3.874E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327934084 -7.816E-13 2.062E-16 5.416E-13
ETOT 9 -119.18327934084 1.421E-13 9.700E-17 4.336E-16
@ -1374,6 +1372,10 @@ P mk1mem4 16
optdriver2 0
optdriver3 1
optdriver4 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -1437,67 +1439,68 @@ P mk1mem4 16
================================================================================
- Total cpu time (s,m,h): 1.5 0.02 0.000
- Total wall clock time (s,m,h): 1.5 0.02 0.000
- Total cpu time (s,m,h): 1.9 0.03 0.001
- Total wall clock time (s,m,h): 2.1 0.03 0.001
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 1.5, wall_time = 1.5
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.374 25.7 0.376 25.1 8153 -1.00 0.99 0.99
- invars2 0.307 21.1 0.308 20.6 4 -1.00 1.00 1.00
- pspini 0.075 5.1 0.075 5.0 4 -1.00 1.00 1.00
- fourwf%(G->r) 0.069 4.7 0.069 4.6 2880 -1.00 0.99 0.99
- abinit(2) 0.066 4.5 0.066 4.4 1 -1.00 1.00 1.00
- nonlop(apply) 0.052 3.6 0.053 3.6 6937 -1.00 0.99 0.99
- ewald 0.027 1.9 0.028 1.8 2 -1.00 1.00 1.00
- getghc-other 0.022 1.5 0.020 1.3 -1 -1.00 1.09 1.09
- mkffnl 0.020 1.4 0.020 1.4 704 -1.00 0.99 0.99
- dfpt_vtorho-kpt loop 0.020 1.4 0.020 1.3 32 -1.00 1.00 1.00
- getgh1c_setup 0.018 1.3 0.019 1.2 416 -1.00 1.00 1.00
- projbd 0.017 1.1 0.017 1.1 13863 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 0.015 1.0 0.015 1.0 -1 -1.00 1.00 1.00
- nonlop(forces) 0.011 0.8 0.011 0.8 1504 -1.00 0.99 0.99
- stress 0.010 0.7 0.010 0.7 1 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.010 0.7 0.010 0.7 1 -1.00 1.00 1.00
- fourdp 0.008 0.6 0.008 0.6 164 -1.00 1.00 1.00
- others (110) -0.017 -1.2 -0.017 -1.2 -1 -1.00 1.01 1.01
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 1.9, wall_time = 2.1
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.474 24.5 0.477 23.0 8478 -1.00 0.99 0.99
- invars2 0.392 20.3 0.394 19.0 4 -1.00 1.00 1.00
- pspini 0.093 4.8 0.094 4.5 4 -1.00 1.00 1.00
- fourwf%(G->r) 0.085 4.4 0.085 4.1 2880 -1.00 0.99 0.99
- abinit(2) 0.082 4.2 0.082 4.0 1 -1.00 0.99 0.99
- nonlop(apply) 0.074 3.8 0.075 3.6 7262 -1.00 0.99 0.99
- ewald 0.034 1.8 0.034 1.6 2 -1.00 1.00 1.00
- dfpt_vtorho-kpt loop 0.026 1.3 0.026 1.3 32 -1.00 0.99 0.99
- mkffnl 0.026 1.3 0.026 1.2 704 -1.00 0.99 0.99
- getghc-other 0.025 1.3 0.024 1.2 -1 -1.00 1.05 1.05
- getgh1c_setup 0.024 1.2 0.024 1.2 416 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 0.020 1.0 0.020 1.0 -1 -1.00 1.00 1.00
- projbd 0.019 1.0 0.019 0.9 14188 -1.00 1.00 1.00
- nonlop(forces) 0.014 0.7 0.014 0.7 1504 -1.00 0.99 0.99
- fourdp 0.012 0.6 0.012 0.6 164 -1.00 0.99 0.99
- stress 0.012 0.6 0.012 0.6 1 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.012 0.6 0.012 0.6 1 -1.00 1.00 1.00
- others (122) -0.022 -1.2 -0.023 -1.1 -1 -1.00 0.98 0.98
-<END_TIMER>
-
- subtotal 1.105 76.0 1.108 74.1 1.00 1.00
- subtotal 1.402 72.6 1.409 67.8 0.99 0.99
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 1.5, wall_time = 1.5
- cpu_time = 1.9, wall_time = 2.1
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.374 25.7 0.376 25.1 8153 -1.00 0.99 0.99
- invars2 0.307 21.1 0.308 20.6 4 -1.00 1.00 1.00
- pspini 0.075 5.1 0.075 5.0 4 -1.00 1.00 1.00
- fourwf%(G->r) 0.069 4.7 0.069 4.6 2880 -1.00 0.99 0.99
- abinit(2) 0.066 4.5 0.066 4.4 1 -1.00 1.00 1.00
- nonlop(apply) 0.052 3.6 0.053 3.6 6937 -1.00 0.99 0.99
- ewald 0.027 1.9 0.028 1.8 2 -1.00 1.00 1.00
- getghc-other 0.022 1.5 0.020 1.3 -1 -1.00 1.09 1.09
- mkffnl 0.020 1.4 0.020 1.4 704 -1.00 0.99 0.99
- dfpt_vtorho-kpt loop 0.020 1.4 0.020 1.3 32 -1.00 1.00 1.00
- getgh1c_setup 0.018 1.3 0.019 1.2 416 -1.00 1.00 1.00
- projbd 0.017 1.1 0.017 1.1 13863 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 0.015 1.0 0.015 1.0 -1 -1.00 1.00 1.00
- nonlop(forces) 0.011 0.8 0.011 0.8 1504 -1.00 0.99 0.99
- stress 0.010 0.7 0.010 0.7 1 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.010 0.7 0.010 0.7 1 -1.00 1.00 1.00
- fourdp 0.008 0.6 0.008 0.6 164 -1.00 1.00 1.00
- others (110) -0.017 -1.2 -0.017 -1.2 -1 -1.00 1.01 1.01
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.474 24.5 0.477 23.0 8478 -1.00 0.99 0.99
- invars2 0.392 20.3 0.394 19.0 4 -1.00 1.00 1.00
- pspini 0.093 4.8 0.094 4.5 4 -1.00 1.00 1.00
- fourwf%(G->r) 0.085 4.4 0.085 4.1 2880 -1.00 0.99 0.99
- abinit(2) 0.082 4.2 0.082 4.0 1 -1.00 0.99 0.99
- nonlop(apply) 0.074 3.8 0.075 3.6 7262 -1.00 0.99 0.99
- ewald 0.034 1.8 0.034 1.6 2 -1.00 1.00 1.00
- dfpt_vtorho-kpt loop 0.026 1.3 0.026 1.3 32 -1.00 0.99 0.99
- mkffnl 0.026 1.3 0.026 1.2 704 -1.00 0.99 0.99
- getghc-other 0.025 1.3 0.024 1.2 -1 -1.00 1.05 1.05
- getgh1c_setup 0.024 1.2 0.024 1.2 416 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 0.020 1.0 0.020 1.0 -1 -1.00 1.00 1.00
- projbd 0.019 1.0 0.019 0.9 14188 -1.00 1.00 1.00
- nonlop(forces) 0.014 0.7 0.014 0.7 1504 -1.00 0.99 0.99
- fourdp 0.012 0.6 0.012 0.6 164 -1.00 0.99 0.99
- stress 0.012 0.6 0.012 0.6 1 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.012 0.6 0.012 0.6 1 -1.00 1.00 1.00
- others (122) -0.022 -1.2 -0.023 -1.1 -1 -1.00 0.98 0.98
-<END_TIMER>
- subtotal 1.105 76.0 1.108 74.1 1.00 1.00
- subtotal 1.402 72.6 1.409 67.8 0.99 0.99
================================================================================
@ -1577,10 +1580,10 @@ P mk1mem4 16
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 1.5 wall= 1.5
- Proc. 0 individual time (sec): cpu= 1.9 wall= 2.1
================================================================================
Calculation completed.
.Delivered 8 WARNINGs and 26 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.5 wall= 1.5
.Delivered 12 WARNINGs and 22 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.9 wall= 2.1

178
tests/paral/Refs/t55_MPI10.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h54 )
.Starting date : Wed 4 May 2022.
- ( at 03h23 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI10/paral_t55_MPI10/t55.in
- output file -> t55_MPI10.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t55_MPI10/t55.abi
- output file -> t55_MPI10.abo
- root for input files -> t55_MPI10i
- root for output files -> t55_MPI10o
@ -34,7 +34,7 @@
- mband = 4 mffmem = 1 mkmem = 1
mpw = 15 nfft = 512 nkpt = 2
================================================================================
P This job should need less than 0.751 Mbytes of memory.
P This job should need less than 0.766 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -51,7 +51,7 @@ _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
- mband = 4 mffmem = 1 mkmem = 2
mpw = 15 nfft = 512 nkpt = 16
================================================================================
P This job should need less than 0.698 Mbytes of memory.
P This job should need less than 0.713 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -231,6 +231,10 @@ P mk1mem4 2
optdriver2 0
optdriver3 1
optdriver4 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -333,8 +337,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -352,8 +356,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
1 -0.525725
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -635,7 +639,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI10o_DS2_WFK
==> initialize data related to q vector <==
@ -652,7 +655,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI10o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -668,9 +670,9 @@ tolerances: {tolwfr: 1.00E-22, }
-ETOT 1 -10.008223146178 -1.001E+01 1.227E-03 0.000E+00
ETOT 2 -10.008769926745 -5.468E-04 7.191E-07 0.000E+00
ETOT 3 -10.008770074748 -1.480E-07 9.903E-11 0.000E+00
ETOT 4 -10.008770074775 -2.720E-11 3.263E-14 0.000E+00
ETOT 4 -10.008770074775 -2.721E-11 3.263E-14 0.000E+00
ETOT 5 -10.008770074775 -1.243E-14 1.341E-17 0.000E+00
ETOT 6 -10.008770074775 0.000E+00 1.022E-20 0.000E+00
ETOT 6 -10.008770074775 3.553E-15 1.022E-20 0.000E+00
ETOT 7 -10.008770074775 0.000E+00 9.929E-23 0.000E+00
At SCF step 7 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
@ -678,7 +680,7 @@ tolerances: {tolwfr: 1.00E-22, }
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.380E-24; max= 99.295E-24
Mean square residual over all n,k,spin= 34.380E-24; max= 99.287E-24
dfpt_looppert : ek2= 1.6865112540E+01
f-sum rule ratio= 9.8215015844E-01
prteigrs : about to open file t55_MPI10t_1WF1_EIG
@ -765,7 +767,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI10o_DS2_WFK
==> initialize data related to q vector <==
@ -815,7 +816,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI10o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -834,8 +834,8 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 16.786640828201 -1.890E-05 8.702E-09 4.034E-05
ETOT 5 16.786640703686 -1.245E-07 4.872E-11 7.431E-09
ETOT 6 16.786640703640 -4.568E-11 1.502E-14 4.705E-10
ETOT 7 16.786640703639 -9.841E-13 6.425E-16 7.707E-13
ETOT 8 16.786640703639 -3.908E-14 9.060E-17 1.515E-14
ETOT 7 16.786640703639 -9.912E-13 6.425E-16 7.707E-13
ETOT 8 16.786640703639 -3.553E-14 9.060E-17 1.515E-14
At SCF step 8 max residual= 9.06E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t55_MPI10o_DS3_1WF7
@ -874,7 +874,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI10o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -893,8 +892,8 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 16.786671257816 -9.737E-05 4.961E-08 1.052E-04
ETOT 5 16.786671051042 -2.068E-07 6.430E-11 6.584E-08
ETOT 6 16.786671050111 -9.318E-10 5.313E-13 7.531E-10
ETOT 7 16.786671050102 -8.434E-12 4.480E-15 8.811E-12
ETOT 8 16.786671050102 -8.527E-14 9.354E-17 1.571E-13
ETOT 7 16.786671050102 -8.448E-12 4.480E-15 8.811E-12
ETOT 8 16.786671050102 -7.816E-14 9.354E-17 1.571E-13
At SCF step 8 max residual= 9.35E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t55_MPI10o_DS3_1WF7
@ -932,7 +931,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI10o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -952,9 +950,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 -119.18327880610 -6.166E-05 3.345E-08 1.623E-04
ETOT 5 -119.18327933599 -5.299E-07 1.630E-10 7.008E-07
ETOT 6 -119.18327934087 -4.881E-09 1.837E-12 2.994E-09
ETOT 7 -119.18327934091 -3.904E-11 1.899E-14 4.263E-11
ETOT 7 -119.18327934091 -3.898E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327934091 -4.832E-13 2.062E-16 5.416E-13
ETOT 9 -119.18327934091 2.842E-14 9.700E-17 4.336E-16
ETOT 9 -119.18327934091 -4.263E-14 9.700E-17 4.336E-16
At SCF step 9 max residual= 9.70E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t55_MPI10o_DS3_1WF7
@ -995,8 +993,8 @@ tolerances: {tolwfr: 1.00E-16, }
1 1 2 2 -8.3935032051 -0.0000000000
1 1 3 2 -8.3935032051 -0.0000000000
1 1 1 4 -12.1951061095 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 8.3933203443 0.0000000000
2 1 2 1 16.7866406885 0.0000000000
@ -1004,7 +1002,7 @@ tolerances: {tolwfr: 1.00E-16, }
2 1 1 2 -8.3935032051 -0.0000000000
2 1 2 2 -16.7870064102 0.0000000000
2 1 3 2 -8.3935032051 0.0000000000
2 1 1 4 -0.0000000000 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -12.1951061095 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
@ -1014,7 +1012,7 @@ tolerances: {tolwfr: 1.00E-16, }
3 1 1 2 -8.3935032051 -0.0000000000
3 1 2 2 -8.3935032051 0.0000000000
3 1 3 2 -16.7870064102 -0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 1 4 -0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 -12.1951061095 0.0000000000
@ -1025,8 +1023,8 @@ tolerances: {tolwfr: 1.00E-16, }
1 2 2 2 8.3933355893 0.0000000000
1 2 3 2 8.3933355893 0.0000000000
1 2 1 4 -37.1738833000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
1 2 2 4 -0.0000000000 0.0000000000
1 2 3 4 -0.0000000000 0.0000000000
2 2 1 1 -8.3935031908 0.0000000000
2 2 2 1 -16.7870063815 -0.0000000000
@ -1044,34 +1042,34 @@ tolerances: {tolwfr: 1.00E-16, }
3 2 1 2 8.3933355893 0.0000000000
3 2 2 2 8.3933355893 0.0000000000
3 2 3 2 16.7866711787 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
3 2 1 4 -0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 -37.1738833000 0.0000000000
1 4 1 1 -12.1951060741 0.0000000000
1 4 2 1 -0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
1 4 1 2 -37.1738831771 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
1 4 1 4 -119.1832793246 0.0000000000
1 4 2 4 39.7277597749 0.0000000000
1 4 3 4 39.7277597749 0.0000000000
2 4 1 1 -0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 2 1 -12.1951060741 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 -0.0000000000 0.0000000000
2 4 2 2 -37.1738831771 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 4 39.7277597749 0.0000000000
2 4 2 4 -119.1832793246 0.0000000000
2 4 3 4 39.7277597749 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 2 1 -0.0000000000 0.0000000000
3 4 3 1 -12.1951060741 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 1 2 -0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 -37.1738831771 0.0000000000
3 4 1 4 39.7277597749 0.0000000000
@ -1086,7 +1084,7 @@ tolerances: {tolwfr: 1.00E-16, }
1 1 1 1 0.2988010091 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -0.2988075189 0.0000000000
1 1 2 2 -0.0000000000 -0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
@ -1101,7 +1099,7 @@ tolerances: {tolwfr: 1.00E-16, }
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.2988010091 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 -0.2988075189 -0.0000000000
@ -1131,10 +1129,10 @@ tolerances: {tolwfr: 1.00E-16, }
dir pert dir pert real part imaginary part
1 4 1 4 5.7719768650 -0.0000000000
1 4 2 4 -0.0000000000 -0.0000000000
1 4 2 4 0.0000000000 -0.0000000000
1 4 3 4 -0.0000000000 -0.0000000000
2 4 1 4 -0.0000000000 -0.0000000000
2 4 1 4 0.0000000000 -0.0000000000
2 4 2 4 5.7719768650 -0.0000000000
2 4 3 4 -0.0000000000 -0.0000000000
@ -1153,20 +1151,20 @@ tolerances: {tolwfr: 1.00E-16, }
3 1 1 4 -0.0000000000 0.0000000000
1 2 1 4 -0.9164072811 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 1 4 -0.0000000000 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
2 1 2 4 1.0590885811 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
1 2 2 4 -0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
2 2 2 4 -0.9164072811 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 3 4 1.0590885811 0.0000000000
1 2 3 4 -0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 3 4 -0.0000000000 0.0000000000
3 2 3 4 -0.9164072811 0.0000000000
Effective charges, in cartesian coordinates,
@ -1177,26 +1175,26 @@ tolerances: {tolwfr: 1.00E-16, }
1 4 1 1 1.0590885868 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 1 1 -0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
2 4 2 1 1.0590885868 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
3 4 3 1 1.0590885868 0.0000000000
1 4 1 2 -0.9164072616 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
2 4 2 2 -0.9164072616 0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 3 2 -0.9164072616 0.0000000000
@ -1376,6 +1374,10 @@ P mk1mem4 2
optdriver2 0
optdriver3 1
optdriver4 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -1439,50 +1441,50 @@ P mk1mem4 2
================================================================================
- Total cpu time (s,m,h): 9.7 0.16 0.003
- Total wall clock time (s,m,h): 9.7 0.16 0.003
- Total cpu time (s,m,h): 10.4 0.17 0.003
- Total wall clock time (s,m,h): 10.5 0.18 0.003
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 10, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 1.0, wall_time = 1.0
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 0.307 3.2 0.308 3.2 4 -1.00 1.00 1.00
- pspini 0.077 0.8 0.077 0.8 4 -1.00 1.00 1.00
- abinit(2) 0.076 0.8 0.076 0.8 1 -1.00 1.00 1.00
- fourwf%(pot) 0.054 0.6 0.054 0.6 1079 -1.00 0.99 0.99
- others (123) 0.124 1.3 0.125 1.3 -1 -1.00 1.00 1.00
-<BEGIN_TIMER mpi_nprocs = 10, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 1.0, wall_time = 1.1
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 0.320 3.1 0.321 3.0 4 -1.00 1.00 1.00
- pspini 0.076 0.7 0.076 0.7 4 -1.00 1.00 1.00
- abinit(2) 0.070 0.7 0.070 0.7 1 -1.00 1.00 1.00
- fourwf%(pot) 0.056 0.5 0.057 0.5 1150 -1.00 0.99 0.99
- others (135) 0.106 1.0 0.107 1.0 -1 -1.00 1.00 1.00
-<END_TIMER>
-
- subtotal 0.639 6.6 0.641 6.6 1.00 1.00
- subtotal 0.629 6.0 0.630 6.0 1.00 1.00
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 10, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 9.7, wall_time = 9.7
- cpu_time = 10.4, wall_time = 10.5
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 3.338 34.5 3.347 34.4 40 -1.00 1.00 1.00
- abinit(2) 0.813 8.4 0.816 8.4 10 -1.00 1.00 1.00
- pspini 0.805 8.3 0.808 8.3 40 -1.00 1.00 1.00
- fourwf%(pot) 0.408 4.2 0.411 4.2 8151 -1.00 0.99 0.99
- ewald 0.292 3.0 0.293 3.0 20 -1.00 1.00 1.00
- vtorho(MPI) 0.182 1.9 0.183 1.9 120 -1.00 1.00 1.00
- dfpt_vtorho:MPI 0.164 1.7 0.165 1.7 320 -1.00 1.00 1.00
- stress 0.104 1.1 0.104 1.1 10 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.103 1.1 0.103 1.1 10 -1.00 1.00 1.00
- fourdp 0.085 0.9 0.086 0.9 1640 -1.00 0.99 0.99
- fourwf%(G->r) 0.074 0.8 0.075 0.8 2880 -1.00 0.99 0.99
- nonlop(apply) 0.057 0.6 0.057 0.6 6935 -1.00 0.99 0.99
- newkpt(excl. rwwf ) 0.054 0.6 0.054 0.6 -10 -1.00 1.00 1.00
- others (114) 0.267 2.8 0.267 2.7 -1 -1.00 1.00 1.00
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 3.202 30.8 3.208 30.5 40 -1.00 1.00 1.00
- pspini 0.747 7.2 0.749 7.1 40 -1.00 1.00 1.00
- abinit(2) 0.678 6.5 0.679 6.5 10 -1.00 1.00 1.00
- fourwf%(pot) 0.425 4.1 0.428 4.1 8476 -1.00 0.99 0.99
- ewald 0.284 2.7 0.284 2.7 20 -1.00 1.00 1.00
- dfpt_vtorho:MPI 0.168 1.6 0.169 1.6 320 -1.00 1.00 1.00
- vtorho(MPI) 0.162 1.6 0.162 1.5 120 -1.00 1.00 1.00
- stress 0.099 0.9 0.099 0.9 10 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.098 0.9 0.098 0.9 10 -1.00 1.00 1.00
- fourdp 0.084 0.8 0.084 0.8 1640 -1.00 0.99 0.99
- fourwf%(G->r) 0.075 0.7 0.075 0.7 2880 -1.00 0.99 0.99
- nonlop(apply) 0.061 0.6 0.061 0.6 7260 -1.00 0.99 0.99
- others (127) 0.201 1.9 0.200 1.9 -1 -1.00 1.00 1.00
-<END_TIMER>
- subtotal 6.748 69.7 6.769 69.5 1.00 1.00
- subtotal 6.283 60.4 6.298 59.8 1.00 1.00
================================================================================
@ -1562,10 +1564,10 @@ P mk1mem4 2
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 1.0 wall= 1.0
- Proc. 0 individual time (sec): cpu= 1.0 wall= 1.1
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 14 COMMENTs to log file.
+Overall time at end (sec) : cpu= 10.3 wall= 10.3
+Overall time at end (sec) : cpu= 11.1 wall= 11.2

183
tests/paral/Refs/t55_MPI2.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h44 )
.Starting date : Wed 4 May 2022.
- ( at 01h44 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI2/paral_t55_MPI2/t55.in
- output file -> t55_MPI2.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t55_MPI2/t55.abi
- output file -> t55_MPI2.abo
- root for input files -> t55_MPI2i
- root for output files -> t55_MPI2o
@ -34,7 +34,7 @@
- mband = 4 mffmem = 1 mkmem = 1
mpw = 15 nfft = 512 nkpt = 2
================================================================================
P This job should need less than 0.751 Mbytes of memory.
P This job should need less than 0.766 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -51,7 +51,7 @@ _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
- mband = 4 mffmem = 1 mkmem = 8
mpw = 15 nfft = 512 nkpt = 16
================================================================================
P This job should need less than 0.705 Mbytes of memory.
P This job should need less than 0.720 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -231,6 +231,10 @@ P mk1mem4 8
optdriver2 0
optdriver3 1
optdriver4 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -332,8 +336,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -351,8 +355,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
1 -0.525725
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -633,7 +637,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI2o_DS2_WFK
==> initialize data related to q vector <==
@ -650,7 +653,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI2o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -667,16 +669,16 @@ tolerances: {tolwfr: 1.00E-22, }
ETOT 2 -10.008769926745 -5.468E-04 7.191E-07 0.000E+00
ETOT 3 -10.008770074748 -1.480E-07 9.903E-11 0.000E+00
ETOT 4 -10.008770074775 -2.721E-11 3.263E-14 0.000E+00
ETOT 5 -10.008770074775 -1.066E-14 1.341E-17 0.000E+00
ETOT 6 -10.008770074775 -1.776E-15 1.022E-20 0.000E+00
ETOT 7 -10.008770074775 1.776E-15 9.929E-23 0.000E+00
ETOT 5 -10.008770074775 -8.882E-15 1.341E-17 0.000E+00
ETOT 6 -10.008770074775 0.000E+00 1.022E-20 0.000E+00
ETOT 7 -10.008770074775 3.553E-15 9.929E-23 0.000E+00
At SCF step 7 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.380E-24; max= 99.287E-24
Mean square residual over all n,k,spin= 34.380E-24; max= 99.289E-24
dfpt_looppert : ek2= 1.6865112540E+01
f-sum rule ratio= 9.8215015844E-01
prteigrs : about to open file t55_MPI2t_1WF1_EIG
@ -763,7 +765,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI2o_DS2_WFK
==> initialize data related to q vector <==
@ -813,7 +814,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI2o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -831,9 +831,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 3 16.786659730984 -1.903E-03 7.287E-07 2.599E-03
ETOT 4 16.786640828201 -1.890E-05 8.702E-09 4.034E-05
ETOT 5 16.786640703686 -1.245E-07 4.872E-11 7.431E-09
ETOT 6 16.786640703640 -4.567E-11 1.502E-14 4.705E-10
ETOT 6 16.786640703640 -4.568E-11 1.502E-14 4.705E-10
ETOT 7 16.786640703639 -9.912E-13 6.425E-16 7.707E-13
ETOT 8 16.786640703639 -4.263E-14 9.060E-17 1.515E-14
ETOT 8 16.786640703639 -3.908E-14 9.060E-17 1.515E-14
At SCF step 8 max residual= 9.06E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t55_MPI2o_DS3_1WF7
@ -872,7 +872,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI2o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -892,7 +891,7 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 5 16.786671051042 -2.068E-07 6.430E-11 6.584E-08
ETOT 6 16.786671050111 -9.318E-10 5.313E-13 7.531E-10
ETOT 7 16.786671050102 -8.441E-12 4.480E-15 8.811E-12
ETOT 8 16.786671050102 -7.816E-14 9.354E-17 1.571E-13
ETOT 8 16.786671050102 -7.105E-14 9.354E-17 1.571E-13
At SCF step 8 max residual= 9.35E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t55_MPI2o_DS3_1WF7
@ -930,7 +929,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI2o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -950,9 +948,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 -119.18327880610 -6.166E-05 3.345E-08 1.623E-04
ETOT 5 -119.18327933599 -5.299E-07 1.630E-10 7.008E-07
ETOT 6 -119.18327934087 -4.881E-09 1.837E-12 2.994E-09
ETOT 7 -119.18327934091 -3.905E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327934091 -5.400E-13 2.062E-16 5.416E-13
ETOT 9 -119.18327934091 8.527E-14 9.700E-17 4.336E-16
ETOT 7 -119.18327934091 -3.918E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327934091 -4.405E-13 2.062E-16 5.416E-13
ETOT 9 -119.18327934091 5.684E-14 9.700E-17 4.336E-16
At SCF step 9 max residual= 9.70E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t55_MPI2o_DS3_1WF7
@ -993,7 +991,7 @@ tolerances: {tolwfr: 1.00E-16, }
1 1 2 2 -8.3935032051 -0.0000000000
1 1 3 2 -8.3935032051 -0.0000000000
1 1 1 4 -12.1951061095 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 8.3933203443 0.0000000000
@ -1002,9 +1000,9 @@ tolerances: {tolwfr: 1.00E-16, }
2 1 1 2 -8.3935032051 -0.0000000000
2 1 2 2 -16.7870064102 0.0000000000
2 1 3 2 -8.3935032051 0.0000000000
2 1 1 4 -0.0000000000 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -12.1951061095 0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 8.3933203443 0.0000000000
3 1 2 1 8.3933203443 0.0000000000
@ -1012,8 +1010,8 @@ tolerances: {tolwfr: 1.00E-16, }
3 1 1 2 -8.3935032051 -0.0000000000
3 1 2 2 -8.3935032051 0.0000000000
3 1 3 2 -16.7870064102 -0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
3 1 1 4 -0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 -12.1951061095 0.0000000000
1 2 1 1 -16.7870063815 0.0000000000
@ -1032,7 +1030,7 @@ tolerances: {tolwfr: 1.00E-16, }
2 2 1 2 8.3933355893 0.0000000000
2 2 2 2 16.7866711787 0.0000000000
2 2 3 2 8.3933355893 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
2 2 2 4 -37.1738833000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
@ -1047,8 +1045,8 @@ tolerances: {tolwfr: 1.00E-16, }
3 2 3 4 -37.1738833000 0.0000000000
1 4 1 1 -12.1951060741 0.0000000000
1 4 2 1 -0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
1 4 1 2 -37.1738831771 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
@ -1058,10 +1056,10 @@ tolerances: {tolwfr: 1.00E-16, }
2 4 1 1 -0.0000000000 0.0000000000
2 4 2 1 -12.1951060741 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 -0.0000000000 0.0000000000
2 4 2 2 -37.1738831771 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 1 4 39.7277597749 0.0000000000
2 4 2 4 -119.1832793246 0.0000000000
2 4 3 4 39.7277597749 0.0000000000
@ -1084,12 +1082,12 @@ tolerances: {tolwfr: 1.00E-16, }
1 1 1 1 0.2988010091 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -0.2988075189 0.0000000000
1 1 2 2 -0.0000000000 -0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
2 1 1 1 -0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.2988010091 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 -0.0000000000
@ -1099,15 +1097,15 @@ tolerances: {tolwfr: 1.00E-16, }
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.2988010091 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 -0.2988075189 -0.0000000000
1 2 1 1 -0.2988075184 -0.0000000000
1 2 2 1 -0.0000000000 0.0000000000
1 2 3 1 0.0000000000 -0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 -0.0000000000 -0.0000000000
1 2 1 2 0.2988015518 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 2 2 -0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 -0.0000000000 0.0000000000
@ -1147,8 +1145,8 @@ tolerances: {tolwfr: 1.00E-16, }
dir pert dir pert real part imaginary part
1 1 1 4 1.0590885811 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
3 1 1 4 -0.0000000000 0.0000000000
2 1 1 4 -0.0000000000 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
1 2 1 4 -0.9164072811 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
@ -1156,9 +1154,9 @@ tolerances: {tolwfr: 1.00E-16, }
1 1 2 4 -0.0000000000 0.0000000000
2 1 2 4 1.0590885811 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 2 4 -0.0000000000 0.0000000000
2 2 2 4 -0.9164072811 0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
@ -1174,14 +1172,14 @@ tolerances: {tolwfr: 1.00E-16, }
dir pert dir pert real part imaginary part
1 4 1 1 1.0590885868 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 1 1 -0.0000000000 0.0000000000
3 4 1 1 -0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
2 4 2 1 1.0590885868 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
3 4 3 1 1.0590885868 0.0000000000
@ -1374,6 +1372,10 @@ P mk1mem4 8
optdriver2 0
optdriver3 1
optdriver4 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -1437,58 +1439,57 @@ P mk1mem4 8
================================================================================
- Total cpu time (s,m,h): 4.4 0.07 0.001
- Total wall clock time (s,m,h): 11.4 0.19 0.003
- Total cpu time (s,m,h): 7.0 0.12 0.002
- Total wall clock time (s,m,h): 41.8 0.70 0.012
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 2.2, wall_time = 5.8
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 0.541 12.2 1.303 11.5 4 -1.00 0.42 0.42
- fourwf%(pot) 0.276 6.2 0.660 5.8 4039 -1.00 0.42 0.42
- pspini 0.122 2.7 0.283 2.5 4 -1.00 0.43 0.43
- abinit(2) 0.120 2.7 0.307 2.7 1 -1.00 0.39 0.39
- dfpt_vtorho:MPI 0.075 1.7 0.254 2.2 32 -1.00 0.30 0.30
- vtorho(MPI) 0.062 1.4 0.192 1.7 12 -1.00 0.32 0.32
- fourwf%(G->r) 0.050 1.1 0.185 1.6 1440 -1.00 0.27 0.27
- ewald 0.040 0.9 0.081 0.7 2 -1.00 0.50 0.50
- nonlop(apply) 0.036 0.8 0.059 0.5 3431 -1.00 0.62 0.62
- inwffil(excl. calls) 0.023 0.5 0.057 0.5 12 -1.00 0.40 0.40
- others (117) 0.147 3.3 0.331 2.9 -1 -1.00 0.44 0.44
-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 3.5, wall_time = 21.2
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 0.541 7.7 3.242 7.8 4 -1.00 0.17 0.17
- fourwf%(pot) 0.300 4.3 1.211 2.9 4221 -1.00 0.25 0.25
- dfpt_vtorho:MPI 0.228 3.3 1.916 4.6 32 -1.00 0.12 0.12
- abinit(2) 0.137 2.0 0.840 2.0 1 -1.00 0.16 0.16
- pspini 0.120 1.7 0.705 1.7 4 -1.00 0.17 0.17
- vtorho(MPI) 0.103 1.5 0.789 1.9 12 -1.00 0.13 0.13
- inwffil(excl. calls) 0.076 1.1 0.477 1.1 2 -1.00 0.16 0.16
- fourwf%(G->r) 0.053 0.8 0.213 0.5 1440 -1.00 0.25 0.25
- ewald 0.046 0.7 0.259 0.6 2 -1.00 0.18 0.18
- listkk 0.044 0.6 0.264 0.6 7 -1.00 0.17 0.17
- others (129) 0.224 3.2 0.611 1.5 -1 -1.00 0.37 0.37
-<END_TIMER>
-
- subtotal 1.492 33.6 3.712 32.7 0.40 0.40
- subtotal 1.873 26.8 10.526 25.2 0.18 0.18
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 4.4, wall_time = 11.4
- cpu_time = 7.0, wall_time = 41.8
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 1.070 24.1 2.611 23.0 8 -1.00 0.41 0.41
- fourwf%(pot) 0.563 12.7 1.271 11.2 8151 -1.00 0.44 0.44
- pspini 0.249 5.6 0.619 5.5 8 -1.00 0.40 0.40
- abinit(2) 0.229 5.1 0.613 5.4 2 -1.00 0.37 0.37
- dfpt_vtorho:MPI 0.207 4.7 0.622 5.5 64 -1.00 0.33 0.33
- fourwf%(G->r) 0.101 2.3 0.302 2.7 2880 -1.00 0.34 0.34
- vtorho(MPI) 0.097 2.2 0.283 2.5 24 -1.00 0.34 0.34
- ewald 0.080 1.8 0.206 1.8 4 -1.00 0.39 0.39
- nonlop(apply) 0.072 1.6 0.182 1.6 6935 -1.00 0.39 0.39
- inwffil(excl. calls) 0.051 1.1 0.130 1.1 24 -1.00 0.39 0.39
- mkffnl 0.028 0.6 0.097 0.9 704 -1.00 0.28 0.28
- dfpt_vtorho-kpt loop 0.027 0.6 0.082 0.7 64 -1.00 0.33 0.33
- getghc-other 0.025 0.6 0.073 0.6 -2 -1.00 0.35 0.35
- getgh1c_setup 0.025 0.6 0.067 0.6 416 -1.00 0.37 0.37
- projbd 0.022 0.5 0.068 0.6 13859 -1.00 0.33 0.33
- others (112) 0.147 3.3 0.254 2.2 -1 -1.00 0.58 0.58
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 1.080 15.5 6.530 15.6 8 -1.00 0.17 0.17
- fourwf%(pot) 0.603 8.6 2.763 6.6 8476 -1.00 0.22 0.22
- dfpt_vtorho:MPI 0.452 6.5 3.781 9.0 64 -1.00 0.12 0.12
- abinit(2) 0.266 3.8 1.529 3.7 2 -1.00 0.17 0.17
- pspini 0.245 3.5 1.435 3.4 8 -1.00 0.17 0.17
- vtorho(MPI) 0.204 2.9 1.558 3.7 24 -1.00 0.13 0.13
- inwffil(excl. calls) 0.153 2.2 0.938 2.2 4 -1.00 0.16 0.16
- fourwf%(G->r) 0.106 1.5 0.486 1.2 2880 -1.00 0.22 0.22
- listkk 0.089 1.3 0.529 1.3 14 -1.00 0.17 0.17
- ewald 0.086 1.2 0.409 1.0 4 -1.00 0.21 0.21
- nonlop(apply) 0.080 1.1 0.246 0.6 7260 -1.00 0.32 0.32
- wfsinp(excl. calls) 0.066 0.9 0.396 0.9 2 -1.00 0.17 0.17
- newkpt(excl. rwwf ) 0.039 0.6 0.256 0.6 -2 -1.00 0.15 0.15
- others (126) 0.254 3.6 0.705 1.7 -1 -1.00 0.36 0.36
-<END_TIMER>
- subtotal 2.994 67.3 7.480 65.9 0.40 0.40
- subtotal 3.723 53.3 21.562 51.6 0.17 0.17
================================================================================
@ -1568,10 +1569,10 @@ P mk1mem4 8
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 2.3 wall= 5.9
- Proc. 0 individual time (sec): cpu= 3.5 wall= 21.2
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 14 COMMENTs to log file.
+Overall time at end (sec) : cpu= 4.6 wall= 11.8
+Overall time at end (sec) : cpu= 7.1 wall= 42.3

166
tests/paral/Refs/t55_MPI4.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h49 )
.Starting date : Wed 4 May 2022.
- ( at 01h50 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI4/paral_t55_MPI4/t55.in
- output file -> t55_MPI4.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t55_MPI4/t55.abi
- output file -> t55_MPI4.abo
- root for input files -> t55_MPI4i
- root for output files -> t55_MPI4o
@ -34,7 +34,7 @@
- mband = 4 mffmem = 1 mkmem = 1
mpw = 15 nfft = 512 nkpt = 2
================================================================================
P This job should need less than 0.751 Mbytes of memory.
P This job should need less than 0.766 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -51,7 +51,7 @@ _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
- mband = 4 mffmem = 1 mkmem = 4
mpw = 15 nfft = 512 nkpt = 16
================================================================================
P This job should need less than 0.700 Mbytes of memory.
P This job should need less than 0.715 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -231,6 +231,10 @@ P mk1mem4 4
optdriver2 0
optdriver3 1
optdriver4 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -333,8 +337,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -352,8 +356,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
1 -0.525725
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -634,7 +638,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI4o_DS2_WFK
==> initialize data related to q vector <==
@ -651,7 +654,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI4o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -667,17 +669,17 @@ tolerances: {tolwfr: 1.00E-22, }
-ETOT 1 -10.008223146178 -1.001E+01 1.227E-03 0.000E+00
ETOT 2 -10.008769926745 -5.468E-04 7.191E-07 0.000E+00
ETOT 3 -10.008770074748 -1.480E-07 9.903E-11 0.000E+00
ETOT 4 -10.008770074775 -2.721E-11 3.263E-14 0.000E+00
ETOT 5 -10.008770074775 -5.329E-15 1.341E-17 0.000E+00
ETOT 6 -10.008770074775 -3.553E-15 1.022E-20 0.000E+00
ETOT 7 -10.008770074775 3.553E-15 9.929E-23 0.000E+00
ETOT 4 -10.008770074775 -2.720E-11 3.263E-14 0.000E+00
ETOT 5 -10.008770074775 -1.066E-14 1.341E-17 0.000E+00
ETOT 6 -10.008770074775 -1.243E-14 1.022E-20 0.000E+00
ETOT 7 -10.008770074775 7.105E-15 9.929E-23 0.000E+00
At SCF step 7 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.380E-24; max= 99.291E-24
Mean square residual over all n,k,spin= 34.380E-24; max= 99.293E-24
dfpt_looppert : ek2= 1.6865112540E+01
f-sum rule ratio= 9.8215015844E-01
prteigrs : about to open file t55_MPI4t_1WF1_EIG
@ -764,7 +766,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI4o_DS2_WFK
==> initialize data related to q vector <==
@ -814,7 +815,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI4o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -833,8 +833,8 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 16.786640828201 -1.890E-05 8.702E-09 4.034E-05
ETOT 5 16.786640703686 -1.245E-07 4.872E-11 7.431E-09
ETOT 6 16.786640703640 -4.567E-11 1.502E-14 4.705E-10
ETOT 7 16.786640703639 -9.983E-13 6.425E-16 7.707E-13
ETOT 8 16.786640703639 -3.553E-14 9.060E-17 1.515E-14
ETOT 7 16.786640703639 -9.912E-13 6.425E-16 7.707E-13
ETOT 8 16.786640703639 -3.197E-14 9.060E-17 1.515E-14
At SCF step 8 max residual= 9.06E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t55_MPI4o_DS3_1WF7
@ -873,7 +873,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI4o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -892,8 +891,8 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 16.786671257816 -9.737E-05 4.961E-08 1.052E-04
ETOT 5 16.786671051042 -2.068E-07 6.430E-11 6.584E-08
ETOT 6 16.786671050111 -9.318E-10 5.313E-13 7.531E-10
ETOT 7 16.786671050102 -8.427E-12 4.480E-15 8.811E-12
ETOT 8 16.786671050102 -8.527E-14 9.354E-17 1.571E-13
ETOT 7 16.786671050102 -8.455E-12 4.480E-15 8.811E-12
ETOT 8 16.786671050102 -5.684E-14 9.354E-17 1.571E-13
At SCF step 8 max residual= 9.35E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t55_MPI4o_DS3_1WF7
@ -931,7 +930,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t55_MPI4o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -951,9 +949,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 -119.18327880610 -6.166E-05 3.345E-08 1.623E-04
ETOT 5 -119.18327933599 -5.299E-07 1.630E-10 7.008E-07
ETOT 6 -119.18327934087 -4.881E-09 1.837E-12 2.994E-09
ETOT 7 -119.18327934091 -3.902E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327934091 -4.974E-13 2.062E-16 5.416E-13
ETOT 9 -119.18327934091 -5.684E-14 9.700E-17 4.336E-16
ETOT 7 -119.18327934091 -3.898E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327934091 -5.258E-13 2.062E-16 5.416E-13
ETOT 9 -119.18327934091 8.527E-14 9.700E-17 4.336E-16
At SCF step 9 max residual= 9.70E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t55_MPI4o_DS3_1WF7
@ -994,7 +992,7 @@ tolerances: {tolwfr: 1.00E-16, }
1 1 2 2 -8.3935032051 -0.0000000000
1 1 3 2 -8.3935032051 -0.0000000000
1 1 1 4 -12.1951061095 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 8.3933203443 0.0000000000
@ -1003,7 +1001,7 @@ tolerances: {tolwfr: 1.00E-16, }
2 1 1 2 -8.3935032051 -0.0000000000
2 1 2 2 -16.7870064102 0.0000000000
2 1 3 2 -8.3935032051 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 1 4 -0.0000000000 0.0000000000
2 1 2 4 -12.1951061095 0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
@ -1035,7 +1033,7 @@ tolerances: {tolwfr: 1.00E-16, }
2 2 3 2 8.3933355893 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
2 2 2 4 -37.1738833000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
2 2 3 4 -0.0000000000 0.0000000000
3 2 1 1 -8.3935031908 0.0000000000
3 2 2 1 -8.3935031908 -0.0000000000
@ -1043,24 +1041,24 @@ tolerances: {tolwfr: 1.00E-16, }
3 2 1 2 8.3933355893 0.0000000000
3 2 2 2 8.3933355893 0.0000000000
3 2 3 2 16.7866711787 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 1 4 -0.0000000000 0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
3 2 3 4 -37.1738833000 0.0000000000
1 4 1 1 -12.1951060741 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 2 1 -0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
1 4 1 2 -37.1738831771 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
1 4 1 4 -119.1832793246 0.0000000000
1 4 2 4 39.7277597749 0.0000000000
1 4 3 4 39.7277597749 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 1 1 -0.0000000000 0.0000000000
2 4 2 1 -12.1951060741 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 1 2 -0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 -37.1738831771 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 1 4 39.7277597749 0.0000000000
@ -1085,12 +1083,12 @@ tolerances: {tolwfr: 1.00E-16, }
1 1 1 1 0.2988010091 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -0.2988075189 0.0000000000
1 1 2 2 -0.0000000000 -0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 1 1 -0.0000000000 0.0000000000
2 1 2 1 0.2988010091 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 -0.0000000000
@ -1106,7 +1104,7 @@ tolerances: {tolwfr: 1.00E-16, }
1 2 1 1 -0.2988075184 -0.0000000000
1 2 2 1 -0.0000000000 0.0000000000
1 2 3 1 -0.0000000000 -0.0000000000
1 2 3 1 0.0000000000 -0.0000000000
1 2 1 2 0.2988015518 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
@ -1152,7 +1150,7 @@ tolerances: {tolwfr: 1.00E-16, }
3 1 1 4 -0.0000000000 0.0000000000
1 2 1 4 -0.9164072811 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 1 4 -0.0000000000 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
2 1 2 4 1.0590885811 0.0000000000
@ -1175,7 +1173,7 @@ tolerances: {tolwfr: 1.00E-16, }
dir pert dir pert real part imaginary part
1 4 1 1 1.0590885868 0.0000000000
2 4 1 1 -0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
3 4 1 1 -0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
@ -1190,12 +1188,12 @@ tolerances: {tolwfr: 1.00E-16, }
2 4 1 2 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
2 4 2 2 -0.9164072616 0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
3 4 3 2 -0.9164072616 0.0000000000
@ -1375,6 +1373,10 @@ P mk1mem4 4
optdriver2 0
optdriver3 1
optdriver4 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -1438,53 +1440,51 @@ P mk1mem4 4
================================================================================
- Total cpu time (s,m,h): 4.2 0.07 0.001
- Total wall clock time (s,m,h): 4.2 0.07 0.001
- Total cpu time (s,m,h): 5.4 0.09 0.001
- Total wall clock time (s,m,h): 5.5 0.09 0.002
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 1.1, wall_time = 1.1
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 0.309 7.3 0.310 7.3 4 -1.00 1.00 1.00
- fourwf%(pot) 0.108 2.6 0.108 2.6 2262 -1.00 0.99 0.99
- abinit(2) 0.090 2.1 0.090 2.1 1 -1.00 1.00 1.00
- pspini 0.075 1.8 0.075 1.8 4 -1.00 1.00 1.00
- ewald 0.028 0.7 0.028 0.7 2 -1.00 1.00 1.00
- others (122) 0.131 3.1 0.132 3.1 -1 -1.00 1.00 1.00
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 1.3, wall_time = 1.4
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 0.387 7.2 0.389 7.1 4 -1.00 1.00 1.00
- fourwf%(pot) 0.131 2.4 0.132 2.4 2375 -1.00 0.99 0.99
- pspini 0.091 1.7 0.091 1.7 4 -1.00 1.00 1.00
- abinit(2) 0.084 1.6 0.084 1.5 1 -1.00 1.00 1.00
- ewald 0.034 0.6 0.034 0.6 2 -1.00 1.00 1.00
- others (134) 0.138 2.6 0.138 2.5 -1 -1.00 1.00 1.00
-<END_TIMER>
-
- subtotal 0.741 17.6 0.743 17.5 1.00 1.00
- subtotal 0.866 16.1 0.870 15.8 1.00 1.00
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 4.2, wall_time = 4.2
- cpu_time = 5.4, wall_time = 5.5
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 1.242 29.5 1.245 29.3 16 -1.00 1.00 1.00
- fourwf%(pot) 0.407 9.7 0.409 9.6 8151 -1.00 0.99 0.99
- abinit(2) 0.330 7.9 0.331 7.8 4 -1.00 1.00 1.00
- pspini 0.303 7.2 0.304 7.2 16 -1.00 1.00 1.00
- ewald 0.113 2.7 0.113 2.7 8 -1.00 1.00 1.00
- dfpt_vtorho:MPI 0.095 2.3 0.096 2.3 128 -1.00 1.00 1.00
- fourwf%(G->r) 0.075 1.8 0.076 1.8 2880 -1.00 0.99 0.99
- nonlop(apply) 0.055 1.3 0.055 1.3 6935 -1.00 0.99 0.99
- vtorho(MPI) 0.044 1.0 0.044 1.0 48 -1.00 1.00 1.00
- stress 0.040 1.0 0.040 0.9 4 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.040 0.9 0.040 0.9 4 -1.00 1.00 1.00
- fourdp 0.035 0.8 0.035 0.8 656 -1.00 1.00 1.00
- getghc-other 0.024 0.6 0.023 0.5 -4 -1.00 1.04 1.04
- dfpt_vtorho-kpt loop 0.023 0.5 0.023 0.5 128 -1.00 1.00 1.00
- mkffnl 0.023 0.5 0.023 0.5 704 -1.00 0.99 0.99
- others (112) 0.106 2.5 0.106 2.5 -1 -1.00 1.00 1.00
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 1.615 30.1 1.621 29.4 16 -1.00 1.00 1.00
- fourwf%(pot) 0.492 9.2 0.495 9.0 8476 -1.00 0.99 0.99
- pspini 0.367 6.8 0.368 6.7 16 -1.00 1.00 1.00
- abinit(2) 0.337 6.3 0.338 6.1 4 -1.00 1.00 1.00
- ewald 0.138 2.6 0.139 2.5 8 -1.00 1.00 1.00
- dfpt_vtorho:MPI 0.095 1.8 0.096 1.7 128 -1.00 1.00 1.00
- fourwf%(G->r) 0.087 1.6 0.088 1.6 2880 -1.00 0.99 0.99
- nonlop(apply) 0.070 1.3 0.071 1.3 7260 -1.00 0.99 0.99
- stress 0.048 0.9 0.048 0.9 4 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.048 0.9 0.048 0.9 4 -1.00 1.00 1.00
- vtorho(MPI) 0.046 0.9 0.046 0.8 48 -1.00 1.00 1.00
- fourdp 0.040 0.7 0.040 0.7 656 -1.00 1.00 1.00
- others (127) 0.155 2.9 0.155 2.8 -1 -1.00 1.00 1.00
-<END_TIMER>
- subtotal 2.954 70.3 2.962 69.8 1.00 1.00
- subtotal 3.537 65.9 3.552 64.5 1.00 1.00
================================================================================
@ -1564,10 +1564,10 @@ P mk1mem4 4
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 1.1 wall= 1.1
- Proc. 0 individual time (sec): cpu= 1.3 wall= 1.4
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 14 COMMENTs to log file.
+Overall time at end (sec) : cpu= 4.4 wall= 4.4
+Overall time at end (sec) : cpu= 5.6 wall= 5.7

137
tests/paral/Refs/t56_MPI1.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h18 )
.Starting date : Wed 4 May 2022.
- ( at 01h21 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI1/paral_t56_MPI1/t56.in
- output file -> t56_MPI1.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t56_MPI1/t56.abi
- output file -> t56_MPI1.abo
- root for input files -> t56_MPI1i
- root for output files -> t56_MPI1o
@ -34,7 +34,7 @@
- mband = 12 mffmem = 1 mkmem = 2
mpw = 311 nfft = 8000 nkpt = 2
================================================================================
P This job should need less than 5.011 Mbytes of memory.
P This job should need less than 5.241 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.230 Mbytes ; DEN or POT disk file : 0.124 Mbytes.
================================================================================
@ -195,6 +195,8 @@ P mk1mem2 16
occopt 7
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
rfdir1 0 0 0
rfdir2 1 1 1
rfphon1 0
@ -277,8 +279,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 18.000 => boxcut(ratio)= 2.11566
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/26fe.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/26fe.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/26fe.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/26fe.pspnc
- Troullier-Martins psp for element Fe Thu Oct 27 17:35:05 EDT 1994
- 26.00000 8.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -481,7 +483,6 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 18.000 => boxcut(ratio)= 2.11566
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t56_MPI1o_DS1_WFK
==> initialize data related to q vector <==
@ -509,7 +510,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t56_MPI1o_DS1_WFK
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
@ -525,15 +525,15 @@ tolerances: {tolvrs: 1.00E-10, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 98.176682026371 -6.009E+03 7.770E+00 1.718E+05
ETOT 2 6.1351873587267 -9.204E+01 1.259E-01 9.758E+03
ETOT 3 9.09284860364323E-03 -6.126E+00 1.177E-02 2.040E+01
ETOT 4 1.92917950073479E-04 -8.900E-03 2.209E-05 1.816E-01
ETOT 5 6.52113934052068E-05 -1.277E-04 1.807E-07 1.016E-02
ETOT 2 6.1351873587249 -9.204E+01 1.259E-01 9.758E+03
ETOT 3 9.09284860182424E-03 -6.126E+00 1.177E-02 2.040E+01
ETOT 4 1.92917949163984E-04 -8.900E-03 2.209E-05 1.816E-01
ETOT 5 6.52113943147015E-05 -1.277E-04 1.807E-07 1.016E-02
ETOT 6 5.92289318888106E-05 -5.982E-06 1.359E-08 1.421E-03
ETOT 7 5.69284605376197E-05 -2.300E-06 6.942E-10 1.771E-05
ETOT 8 5.69205897704705E-05 -7.871E-09 1.200E-11 7.549E-06
ETOT 9 5.69142433164416E-05 -6.346E-09 1.614E-12 1.316E-07
ETOT 10 5.69141605524237E-05 -8.276E-11 7.505E-14 1.090E-09
ETOT 7 5.69284587186303E-05 -2.300E-06 6.942E-10 1.771E-05
ETOT 8 5.69205924989546E-05 -7.866E-09 1.200E-11 7.549E-06
ETOT 9 5.69142451354310E-05 -6.347E-09 1.614E-12 1.316E-07
ETOT 10 5.69141605524237E-05 -8.458E-11 7.505E-14 1.090E-09
ETOT 11 5.69141578239396E-05 -2.728E-12 1.803E-15 2.371E-10
ETOT 12 5.69141505479820E-05 -7.276E-12 1.368E-16 6.252E-12
@ -761,6 +761,8 @@ P mk1mem2 16
occopt 7
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
rfdir1 0 0 0
rfdir2 1 1 1
rfphon1 0
@ -814,65 +816,66 @@ P mk1mem2 16
================================================================================
- Total cpu time (s,m,h): 3.9 0.06 0.001
- Total wall clock time (s,m,h): 3.9 0.07 0.001
- Total cpu time (s,m,h): 5.1 0.09 0.001
- Total wall clock time (s,m,h): 5.2 0.09 0.001
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 3.9, wall_time = 3.9
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 1.851 47.7 1.860 47.5 12662 -1.00 1.00 1.00
- nonlop(apply) 0.304 7.8 0.307 7.8 10934 -1.00 0.99 0.99
- projbd 0.281 7.2 0.282 7.2 20332 -1.00 0.99 0.99
- fourwf%(G->r) 0.201 5.2 0.202 5.2 2728 -1.00 1.00 1.00
- pspini 0.200 5.2 0.201 5.1 2 -1.00 1.00 1.00
- nonlop(forces) 0.107 2.7 0.107 2.7 2160 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 0.071 1.8 0.071 1.8 -1 -1.00 1.00 1.00
- invars2 0.070 1.8 0.070 1.8 2 -1.00 1.00 1.00
- getghc-other 0.067 1.7 0.064 1.6 -1 -1.00 1.05 1.05
- fourwf%(den) 0.049 1.3 0.049 1.3 670 -1.00 0.99 0.99
- xc:pot/=fourdp 0.034 0.9 0.034 0.9 53 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.032 0.8 0.032 0.8 -1 -1.00 1.00 1.00
- dfpt_vtorho-kpt loop 0.029 0.8 0.029 0.7 26 -1.00 1.00 1.00
- mkrho/= 0.027 0.7 0.027 0.7 42 -1.00 1.00 1.00
- fourdp 0.026 0.7 0.026 0.7 303 -1.00 0.99 0.99
- symrhg(no FFT) 0.023 0.6 0.023 0.6 102 -1.00 1.00 1.00
- others (111) -0.170 -4.4 -0.171 -4.4 -1 -1.00 0.99 0.99
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 5.1, wall_time = 5.2
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 2.376 46.5 2.392 46.1 13238 -1.00 0.99 0.99
- nonlop(apply) 0.402 7.9 0.405 7.8 11510 -1.00 0.99 0.99
- projbd 0.351 6.9 0.354 6.8 20908 -1.00 0.99 0.99
- fourwf%(G->r) 0.269 5.3 0.270 5.2 2728 -1.00 0.99 0.99
- pspini 0.226 4.4 0.227 4.4 2 -1.00 1.00 1.00
- nonlop(forces) 0.134 2.6 0.135 2.6 2160 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 0.093 1.8 0.094 1.8 -1 -1.00 1.00 1.00
- getghc-other 0.093 1.8 0.089 1.7 -1 -1.00 1.04 1.04
- invars2 0.088 1.7 0.089 1.7 2 -1.00 1.00 1.00
- fourwf%(den) 0.063 1.2 0.064 1.2 670 -1.00 0.99 0.99
- xc:pot/=fourdp 0.046 0.9 0.047 0.9 53 -1.00 0.99 0.99
- dfpt_vtorho-kpt loop 0.042 0.8 0.043 0.8 26 -1.00 0.99 0.99
- vtowfk(ssdiag) 0.039 0.8 0.039 0.8 -1 -1.00 0.99 0.99
- fourdp 0.038 0.7 0.038 0.7 303 -1.00 0.99 0.99
- mkrho/= 0.035 0.7 0.035 0.7 42 -1.00 1.00 1.00
- symrhg(no FFT) 0.027 0.5 0.027 0.5 102 -1.00 0.99 0.99
- others (123) -0.135 -2.6 -0.137 -2.6 -1 -1.00 0.99 0.99
-<END_TIMER>
-
- subtotal 3.203 82.5 3.214 82.2 1.00 1.00
- subtotal 4.186 82.0 4.210 81.2 0.99 0.99
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 3.9, wall_time = 3.9
- cpu_time = 5.1, wall_time = 5.2
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 1.851 47.7 1.860 47.5 12662 -1.00 1.00 1.00
- nonlop(apply) 0.304 7.8 0.307 7.8 10934 -1.00 0.99 0.99
- projbd 0.281 7.2 0.282 7.2 20332 -1.00 0.99 0.99
- fourwf%(G->r) 0.201 5.2 0.202 5.2 2728 -1.00 1.00 1.00
- pspini 0.200 5.2 0.201 5.1 2 -1.00 1.00 1.00
- nonlop(forces) 0.107 2.7 0.107 2.7 2160 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 0.071 1.8 0.071 1.8 -1 -1.00 1.00 1.00
- invars2 0.070 1.8 0.070 1.8 2 -1.00 1.00 1.00
- getghc-other 0.067 1.7 0.064 1.6 -1 -1.00 1.05 1.05
- fourwf%(den) 0.049 1.3 0.049 1.3 670 -1.00 0.99 0.99
- xc:pot/=fourdp 0.034 0.9 0.034 0.9 53 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.032 0.8 0.032 0.8 -1 -1.00 1.00 1.00
- dfpt_vtorho-kpt loop 0.029 0.8 0.029 0.7 26 -1.00 1.00 1.00
- mkrho/= 0.027 0.7 0.027 0.7 42 -1.00 1.00 1.00
- fourdp 0.026 0.7 0.026 0.7 303 -1.00 0.99 0.99
- symrhg(no FFT) 0.023 0.6 0.023 0.6 102 -1.00 1.00 1.00
- others (111) -0.170 -4.4 -0.171 -4.4 -1 -1.00 0.99 0.99
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 2.376 46.5 2.392 46.1 13238 -1.00 0.99 0.99
- nonlop(apply) 0.402 7.9 0.405 7.8 11510 -1.00 0.99 0.99
- projbd 0.351 6.9 0.354 6.8 20908 -1.00 0.99 0.99
- fourwf%(G->r) 0.269 5.3 0.270 5.2 2728 -1.00 0.99 0.99
- pspini 0.226 4.4 0.227 4.4 2 -1.00 1.00 1.00
- nonlop(forces) 0.134 2.6 0.135 2.6 2160 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 0.093 1.8 0.094 1.8 -1 -1.00 1.00 1.00
- getghc-other 0.093 1.8 0.089 1.7 -1 -1.00 1.04 1.04
- invars2 0.088 1.7 0.089 1.7 2 -1.00 1.00 1.00
- fourwf%(den) 0.063 1.2 0.064 1.2 670 -1.00 0.99 0.99
- xc:pot/=fourdp 0.046 0.9 0.047 0.9 53 -1.00 0.99 0.99
- dfpt_vtorho-kpt loop 0.042 0.8 0.043 0.8 26 -1.00 0.99 0.99
- vtowfk(ssdiag) 0.039 0.8 0.039 0.8 -1 -1.00 0.99 0.99
- fourdp 0.038 0.7 0.038 0.7 303 -1.00 0.99 0.99
- mkrho/= 0.035 0.7 0.035 0.7 42 -1.00 1.00 1.00
- symrhg(no FFT) 0.027 0.5 0.027 0.5 102 -1.00 0.99 0.99
- others (123) -0.135 -2.6 -0.137 -2.6 -1 -1.00 0.99 0.99
-<END_TIMER>
- subtotal 3.203 82.5 3.214 82.2 1.00 1.00
- subtotal 4.186 82.0 4.210 81.2 0.99 0.99
================================================================================
@ -952,10 +955,10 @@ P mk1mem2 16
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 3.9 wall= 3.9
- Proc. 0 individual time (sec): cpu= 5.1 wall= 5.2
================================================================================
Calculation completed.
.Delivered 5 WARNINGs and 8 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.9 wall= 3.9
.Delivered 4 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5.1 wall= 5.2

164
tests/paral/Refs/t56_MPI2.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h44 )
.Starting date : Wed 4 May 2022.
- ( at 01h44 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI2/paral_t56_MPI2/t56.in
- output file -> t56_MPI2.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t56_MPI2/t56.abi
- output file -> t56_MPI2.abo
- root for input files -> t56_MPI2i
- root for output files -> t56_MPI2o
@ -34,7 +34,7 @@
- mband = 12 mffmem = 1 mkmem = 2
mpw = 311 nfft = 8000 nkpt = 2
================================================================================
P This job should need less than 5.011 Mbytes of memory.
P This job should need less than 5.241 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.230 Mbytes ; DEN or POT disk file : 0.124 Mbytes.
================================================================================
@ -48,11 +48,11 @@ _ WF disk file : 0.230 Mbytes ; DEN or POT disk file : 0.124 Mbytes.
nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
xclevel = 1
- mband = 12 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 311
- mband = 12 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 311
nfft = 8000 nkpt = 16
================================================================================
P This job should need less than 8.973 Mbytes of memory.
P This job should need less than 6.183 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.824 Mbytes ; DEN or POT disk file : 0.124 Mbytes.
================================================================================
@ -98,11 +98,11 @@ _ WF disk file : 1.824 Mbytes ; DEN or POT disk file : 0.124 Mbytes.
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.40000000E+01
P mkmem1 2
P mkmem2 16
P mkmem2 8
P mkqmem1 2
P mkqmem2 16
P mkqmem2 8
P mk1mem1 2
P mk1mem2 16
P mk1mem2 8
natom 1
nband1 12
nband2 12
@ -195,6 +195,8 @@ P mk1mem2 16
occopt 7
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
rfdir1 0 0 0
rfdir2 1 1 1
rfphon1 0
@ -277,8 +279,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 18.000 => boxcut(ratio)= 2.11566
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/26fe.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/26fe.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/26fe.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/26fe.pspnc
- Troullier-Martins psp for element Fe Thu Oct 27 17:35:05 EDT 1994
- 26.00000 8.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -481,7 +483,6 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 18.000 => boxcut(ratio)= 2.11566
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t56_MPI2o_DS1_WFK
==> initialize data related to q vector <==
@ -509,7 +510,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t56_MPI2o_DS1_WFK
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
@ -524,18 +524,18 @@ tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 98.176682026375 -6.009E+03 7.770E+00 1.718E+05
ETOT 2 6.1351873587258 -9.204E+01 1.259E-01 9.758E+03
ETOT 3 9.09284860273374E-03 -6.126E+00 1.177E-02 2.040E+01
ETOT 4 1.92917945526005E-04 -8.900E-03 2.209E-05 1.816E-01
ETOT 5 6.52113997716697E-05 -1.277E-04 1.807E-07 1.016E-02
ETOT 6 5.92289282508318E-05 -5.982E-06 1.359E-08 1.421E-03
ETOT 7 5.69284596281250E-05 -2.300E-06 6.942E-10 1.771E-05
ETOT 8 5.69205897704705E-05 -7.870E-09 1.200E-11 7.549E-06
ETOT 9 5.69142496829045E-05 -6.340E-09 1.614E-12 1.316E-07
ETOT 10 5.69141596429290E-05 -9.004E-11 7.505E-14 1.090E-09
ETOT 11 5.69141578239396E-05 -1.819E-12 1.803E-15 2.371E-10
ETOT 12 5.69141587334343E-05 9.095E-13 1.368E-16 6.252E-12
-ETOT 1 98.176682026373 -6.009E+03 7.770E+00 1.718E+05
ETOT 2 6.1351873587285 -9.204E+01 1.259E-01 9.758E+03
ETOT 3 9.09284860004789E-03 -6.126E+00 1.177E-02 2.040E+01
ETOT 4 1.92917940111670E-04 -8.900E-03 2.209E-05 1.816E-01
ETOT 5 6.52113998143022E-05 -1.277E-04 1.807E-07 1.016E-02
ETOT 6 5.92289264744750E-05 -5.982E-06 1.359E-08 1.421E-03
ETOT 7 5.69284578517681E-05 -2.300E-06 6.942E-10 1.771E-05
ETOT 8 5.69205879941137E-05 -7.870E-09 1.200E-11 7.549E-06
ETOT 9 5.69142488160423E-05 -6.339E-09 1.614E-12 1.316E-07
ETOT 10 5.69141578665722E-05 -9.095E-11 7.505E-14 1.090E-09
ETOT 11 5.69141569570775E-05 -9.095E-13 1.803E-15 2.371E-10
ETOT 12 5.69141578665722E-05 9.095E-13 1.368E-16 6.252E-12
At SCF step 12 vres2 = 6.25E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
@ -559,9 +559,9 @@ tolerances: {tolvrs: 1.00E-10, }
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -6.85281362E+01 frxc 2 = 9.90241159E+01
Resulting in :
2DEtotal= 0.5691415873E-04 Ha. Also 2DEtotal= 0.154871302036E-02 eV
2DEtotal= 0.5691415787E-04 Ha. Also 2DEtotal= 0.154871299678E-02 eV
(2DErelax= -6.1069930986E+03 Ha. 2DEnonrelax= 6.1069931555E+03 Ha)
( non-var. 2DEtotal : 5.6937334477E-05 Ha)
( non-var. 2DEtotal : 5.6937333611E-05 Ha)
================================================================================
@ -612,7 +612,7 @@ tolerances: {tolvrs: 1.00E-10, }
1 1 2 1 -0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
2 1 1 1 -0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0000023240 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
@ -634,7 +634,7 @@ tolerances: {tolvrs: 1.00E-10, }
amu 5.58470000E+01
ecut 1.80000000E+01 Hartree
etotal1 -2.4669277012E+01
etotal2 5.6914158733E-05
etotal2 5.6914157867E-05
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 312
@ -664,11 +664,11 @@ tolerances: {tolvrs: 1.00E-10, }
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.40000000E+01
P mkmem1 2
P mkmem2 16
P mkmem2 8
P mkqmem1 2
P mkqmem2 16
P mkqmem2 8
P mk1mem1 2
P mk1mem2 16
P mk1mem2 8
natom 1
nband1 12
nband2 12
@ -761,6 +761,8 @@ P mk1mem2 16
occopt 7
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
rfdir1 0 0 0
rfdir2 1 1 1
rfphon1 0
@ -814,66 +816,60 @@ P mk1mem2 16
================================================================================
- Total cpu time (s,m,h): 7.8 0.13 0.002
- Total wall clock time (s,m,h): 19.1 0.32 0.005
- Total cpu time (s,m,h): 8.1 0.14 0.002
- Total wall clock time (s,m,h): 48.7 0.81 0.014
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 3.9, wall_time = 9.6
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 1.418 18.2 3.227 16.9 6292 -1.00 0.44 0.44
- pspini 0.308 4.0 0.833 4.4 2 -1.00 0.37 0.37
- nonlop(apply) 0.226 2.9 0.654 3.4 5428 -1.00 0.34 0.34
- projbd 0.190 2.4 0.559 2.9 10088 -1.00 0.34 0.34
- dfpt_vtorho:MPI 0.185 2.4 0.457 2.4 13 -1.00 0.40 0.40
- fourwf%(G->r) 0.152 1.9 0.364 1.9 1364 -1.00 0.42 0.42
- invars2 0.115 1.5 0.322 1.7 2 -1.00 0.36 0.36
- vtorho(MPI) 0.102 1.3 0.269 1.4 20 -1.00 0.38 0.38
- mkrho/= 0.087 1.1 0.215 1.1 42 -1.00 0.41 0.41
- nonlop(forces) 0.079 1.0 0.146 0.8 1080 -1.00 0.54 0.54
- dfpt_vtowfk(contrib) 0.051 0.7 0.175 0.9 -1 -1.00 0.29 0.29
- getghc-other 0.048 0.6 0.127 0.7 -1 -1.00 0.38 0.38
- xc:pot/=fourdp 0.042 0.5 0.140 0.7 53 -1.00 0.30 0.30
- fourwf%(den) 0.039 0.5 0.109 0.6 336 -1.00 0.36 0.36
- others (113) 0.042 0.5 0.015 0.1 -1 -1.00 2.74 2.74
-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 4.1, wall_time = 24.4
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 1.254 15.4 7.623 15.7 6775 -1.00 0.16 0.16
- pspini 0.310 3.8 1.887 3.9 2 -1.00 0.16 0.16
- mkrho/= 0.273 3.4 2.176 4.5 42 -1.00 0.13 0.13
- nonlop(apply) 0.204 2.5 1.187 2.4 5911 -1.00 0.17 0.17
- projbd 0.171 2.1 0.923 1.9 10766 -1.00 0.19 0.19
- fourwf%(G->r) 0.125 1.5 0.914 1.9 1360 -1.00 0.14 0.14
- invars2 0.121 1.5 0.727 1.5 2 -1.00 0.17 0.17
- dfpt_vtorho:MPI 0.116 1.4 0.933 1.9 13 -1.00 0.12 0.12
- vtorho(MPI) 0.108 1.3 0.946 1.9 20 -1.00 0.11 0.11
- abinit(2) 0.057 0.7 0.332 0.7 1 -1.00 0.17 0.17
- others (129) 0.302 3.7 0.944 1.9 -1 -1.00 0.32 0.32
-<END_TIMER>
-
- subtotal 3.084 39.6 7.613 39.8 0.41 0.41
- subtotal 3.041 37.4 18.592 38.2 0.16 0.16
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 7.8, wall_time = 19.1
- cpu_time = 8.1, wall_time = 48.7
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 2.862 36.8 6.604 34.5 12662 -1.00 0.43 0.43
- pspini 0.620 8.0 1.601 8.4 4 -1.00 0.39 0.39
- nonlop(apply) 0.449 5.8 1.227 6.4 10934 -1.00 0.37 0.37
- projbd 0.381 4.9 1.024 5.4 20332 -1.00 0.37 0.37
- fourwf%(G->r) 0.303 3.9 0.794 4.1 2728 -1.00 0.38 0.38
- dfpt_vtorho:MPI 0.277 3.6 0.704 3.7 26 -1.00 0.39 0.39
- invars2 0.230 3.0 0.625 3.3 4 -1.00 0.37 0.37
- vtorho(MPI) 0.226 2.9 0.593 3.1 40 -1.00 0.38 0.38
- mkrho/= 0.182 2.3 0.475 2.5 84 -1.00 0.38 0.38
- nonlop(forces) 0.156 2.0 0.388 2.0 2160 -1.00 0.40 0.40
- dfpt_vtowfk(contrib) 0.101 1.3 0.354 1.9 -2 -1.00 0.28 0.28
- getghc-other 0.093 1.2 0.189 1.0 -2 -1.00 0.50 0.50
- xc:pot/=fourdp 0.085 1.1 0.264 1.4 106 -1.00 0.32 0.32
- fourdp 0.079 1.0 0.129 0.7 606 -1.00 0.62 0.62
- fourwf%(den) 0.079 1.0 0.176 0.9 670 -1.00 0.45 0.45
- newkpt(excl. rwwf ) 0.071 0.9 0.218 1.1 -2 -1.00 0.33 0.33
- abinit(2) 0.064 0.8 0.163 0.9 2 -1.00 0.39 0.39
- scfcv-scprqt 0.058 0.7 0.166 0.9 40 -1.00 0.35 0.35
- vtowfk(ssdiag) 0.041 0.5 0.117 0.6 -2 -1.00 0.35 0.35
- others (108) -0.133 -1.7 -0.616 -3.2 -1 -1.00 0.22 0.22
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 2.451 30.1 14.331 29.4 13238 -1.00 0.17 0.17
- pspini 0.610 7.5 3.726 7.7 4 -1.00 0.16 0.16
- mkrho/= 0.569 7.0 4.229 8.7 84 -1.00 0.13 0.13
- nonlop(apply) 0.390 4.8 2.459 5.1 11510 -1.00 0.16 0.16
- dfpt_vtorho:MPI 0.357 4.4 2.557 5.3 26 -1.00 0.14 0.14
- projbd 0.330 4.1 2.086 4.3 20908 -1.00 0.16 0.16
- fourwf%(G->r) 0.252 3.1 1.855 3.8 2728 -1.00 0.14 0.14
- vtorho(MPI) 0.251 3.1 1.979 4.1 40 -1.00 0.13 0.13
- invars2 0.247 3.0 1.465 3.0 4 -1.00 0.17 0.17
- nonlop(forces) 0.129 1.6 0.514 1.1 2160 -1.00 0.25 0.25
- abinit(2) 0.092 1.1 0.632 1.3 2 -1.00 0.15 0.15
- xc:pot/=fourdp 0.084 1.0 0.305 0.6 106 -1.00 0.28 0.28
- dfpt_vtowfk(contrib) 0.084 1.0 0.338 0.7 -2 -1.00 0.25 0.25
- getghc-other 0.078 1.0 0.377 0.8 -2 -1.00 0.21 0.21
- fourwf%(den) 0.077 0.9 0.376 0.8 670 -1.00 0.20 0.20
- scfcv-scprqt 0.072 0.9 0.666 1.4 40 -1.00 0.11 0.11
- others (123) 0.125 1.5 -0.131 -0.3 -1 -1.00 -0.95 -0.95
-<END_TIMER>
- subtotal 6.225 79.9 15.194 79.4 0.41 0.41
- subtotal 6.198 76.2 37.764 77.6 0.16 0.16
================================================================================
@ -953,10 +949,10 @@ P mk1mem2 16
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 3.9 wall= 9.6
- Proc. 0 individual time (sec): cpu= 4.1 wall= 24.8
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 7.8 wall= 19.3
+Overall time at end (sec) : cpu= 8.3 wall= 49.7

163
tests/paral/Refs/t56_MPI4.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h49 )
.Starting date : Wed 4 May 2022.
- ( at 01h50 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI4/paral_t56_MPI4/t56.in
- output file -> t56_MPI4.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t56_MPI4/t56.abi
- output file -> t56_MPI4.abo
- root for input files -> t56_MPI4i
- root for output files -> t56_MPI4o
@ -34,7 +34,7 @@
- mband = 12 mffmem = 1 mkmem = 1
mpw = 311 nfft = 8000 nkpt = 2
================================================================================
P This job should need less than 4.894 Mbytes of memory.
P This job should need less than 5.124 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.230 Mbytes ; DEN or POT disk file : 0.124 Mbytes.
================================================================================
@ -48,11 +48,11 @@ _ WF disk file : 0.230 Mbytes ; DEN or POT disk file : 0.124 Mbytes.
nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 311
- mband = 12 mffmem = 1 mkmem = 4
- mkqmem = 4 mk1mem = 4 mpw = 311
nfft = 8000 nkpt = 16
================================================================================
P This job should need less than 6.183 Mbytes of memory.
P This job should need less than 4.788 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.824 Mbytes ; DEN or POT disk file : 0.124 Mbytes.
================================================================================
@ -98,11 +98,11 @@ _ WF disk file : 1.824 Mbytes ; DEN or POT disk file : 0.124 Mbytes.
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.40000000E+01
P mkmem1 1
P mkmem2 8
P mkmem2 4
P mkqmem1 1
P mkqmem2 8
P mkqmem2 4
P mk1mem1 1
P mk1mem2 8
P mk1mem2 4
natom 1
nband1 12
nband2 12
@ -195,6 +195,8 @@ P mk1mem2 8
occopt 7
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
rfdir1 0 0 0
rfdir2 1 1 1
rfphon1 0
@ -277,8 +279,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 18.000 => boxcut(ratio)= 2.11566
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/26fe.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/26fe.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/26fe.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/26fe.pspnc
- Troullier-Martins psp for element Fe Thu Oct 27 17:35:05 EDT 1994
- 26.00000 8.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -481,7 +483,6 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 18.000 => boxcut(ratio)= 2.11566
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t56_MPI4o_DS1_WFK
==> initialize data related to q vector <==
@ -509,7 +510,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t56_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
@ -524,18 +524,18 @@ tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 98.176683408352 -6.009E+03 7.770E+00 1.718E+05
ETOT 2 6.1351875221155 -9.204E+01 1.259E-01 9.758E+03
ETOT 3 9.09284751303119E-03 -6.126E+00 1.177E-02 2.040E+01
ETOT 4 1.92917940850634E-04 -8.900E-03 2.209E-05 1.816E-01
ETOT 5 6.52114023722561E-05 -1.277E-04 1.807E-07 1.016E-02
ETOT 6 5.92288389924533E-05 -5.983E-06 1.359E-08 1.421E-03
ETOT 7 5.69284722331531E-05 -2.300E-06 6.941E-10 1.769E-05
ETOT 8 5.69205960090358E-05 -7.876E-09 1.200E-11 7.531E-06
ETOT 9 5.69142695638902E-05 -6.326E-09 1.611E-12 1.318E-07
ETOT 10 5.69141822523989E-05 -8.731E-11 7.501E-14 1.090E-09
ETOT 11 5.69141822523989E-05 0.000E+00 1.803E-15 2.371E-10
ETOT 12 5.69141840713883E-05 1.819E-12 1.368E-16 6.215E-12
-ETOT 1 98.176683408347 -6.009E+03 7.770E+00 1.718E+05
ETOT 2 6.1351875221108 -9.204E+01 1.259E-01 9.758E+03
ETOT 3 9.09284750383677E-03 -6.126E+00 1.177E-02 2.040E+01
ETOT 4 1.92917934384695E-04 -8.900E-03 2.209E-05 1.816E-01
ETOT 5 6.52113977253066E-05 -1.277E-04 1.807E-07 1.016E-02
ETOT 6 5.92288297980303E-05 -5.983E-06 1.359E-08 1.421E-03
ETOT 7 5.69284657672142E-05 -2.300E-06 6.941E-10 1.769E-05
ETOT 8 5.69205895430969E-05 -7.876E-09 1.200E-11 7.531E-06
ETOT 9 5.69142621884566E-05 -6.327E-09 1.611E-12 1.318E-07
ETOT 10 5.69141766959547E-05 -8.549E-11 7.501E-14 1.090E-09
ETOT 11 5.69141739674706E-05 -2.728E-12 1.803E-15 2.371E-10
ETOT 12 5.69141766959547E-05 2.728E-12 1.368E-16 6.215E-12
At SCF step 12 vres2 = 6.22E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
@ -559,9 +559,9 @@ tolerances: {tolvrs: 1.00E-10, }
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -6.85281362E+01 frxc 2 = 9.90241159E+01
Resulting in :
2DEtotal= 0.5691418407E-04 Ha. Also 2DEtotal= 0.154871370985E-02 eV
2DEtotal= 0.5691417670E-04 Ha. Also 2DEtotal= 0.154871350915E-02 eV
(2DErelax= -6.1069930986E+03 Ha. 2DEnonrelax= 6.1069931555E+03 Ha)
( non-var. 2DEtotal : 5.6937365272E-05 Ha)
( non-var. 2DEtotal : 5.6937358806E-05 Ha)
================================================================================
@ -609,10 +609,10 @@ tolerances: {tolvrs: 1.00E-10, }
dir pert dir pert real part imaginary part
1 1 1 1 0.0000023240 0.0000000000
1 1 2 1 -0.0000000000 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
2 1 1 1 -0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0000023240 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
@ -634,7 +634,7 @@ tolerances: {tolvrs: 1.00E-10, }
amu 5.58470000E+01
ecut 1.80000000E+01 Hartree
etotal1 -2.4669277012E+01
etotal2 5.6914184071E-05
etotal2 5.6914176696E-05
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 312
@ -664,11 +664,11 @@ tolerances: {tolvrs: 1.00E-10, }
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.40000000E+01
P mkmem1 1
P mkmem2 8
P mkmem2 4
P mkqmem1 1
P mkqmem2 8
P mkqmem2 4
P mk1mem1 1
P mk1mem2 8
P mk1mem2 4
natom 1
nband1 12
nband2 12
@ -761,6 +761,8 @@ P mk1mem2 8
occopt 7
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
rfdir1 0 0 0
rfdir2 1 1 1
rfphon1 0
@ -814,62 +816,61 @@ P mk1mem2 8
================================================================================
- Total cpu time (s,m,h): 6.4 0.11 0.002
- Total wall clock time (s,m,h): 6.4 0.11 0.002
- Total cpu time (s,m,h): 10.9 0.18 0.003
- Total wall clock time (s,m,h): 11.0 0.18 0.003
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 1.6, wall_time = 1.6
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.478 7.5 0.480 7.5 3109 -1.00 1.00 1.00
- pspini 0.194 3.0 0.194 3.0 2 -1.00 1.00 1.00
- nonlop(apply) 0.078 1.2 0.079 1.2 2677 -1.00 0.99 0.99
- projbd 0.072 1.1 0.073 1.1 4970 -1.00 0.99 0.99
- invars2 0.070 1.1 0.070 1.1 2 -1.00 1.00 1.00
- fourwf%(G->r) 0.054 0.8 0.054 0.8 682 -1.00 0.99 0.99
- xc:pot/=fourdp 0.038 0.6 0.038 0.6 53 -1.00 1.00 1.00
- others (120) 0.232 3.6 0.232 3.6 -1 -1.00 1.00 1.00
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 2.7, wall_time = 2.8
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.726 6.6 0.730 6.6 4055 -1.00 0.99 0.99
- newkpt(excl. rwwf ) 0.326 3.0 0.327 3.0 -1 -1.00 1.00 1.00
- pspini 0.226 2.1 0.227 2.1 2 -1.00 1.00 1.00
- nonlop(apply) 0.118 1.1 0.118 1.1 3479 -1.00 0.99 0.99
- projbd 0.105 1.0 0.106 1.0 6430 -1.00 0.99 0.99
- invars2 0.087 0.8 0.088 0.8 2 -1.00 1.00 1.00
- fourwf%(G->r) 0.085 0.8 0.086 0.8 908 -1.00 0.99 0.99
- vtorho(MPI) 0.077 0.7 0.077 0.7 20 -1.00 1.00 1.00
- others (131) 0.292 2.7 0.292 2.6 -1 -1.00 1.00 1.00
-<END_TIMER>
-
- subtotal 1.216 19.1 1.220 19.0 1.00 1.00
- subtotal 2.041 18.7 2.050 18.6 1.00 1.00
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 6.4, wall_time = 6.4
- cpu_time = 10.9, wall_time = 11.0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 1.942 30.5 1.951 30.4 12662 -1.00 1.00 1.00
- pspini 0.767 12.0 0.769 12.0 8 -1.00 1.00 1.00
- nonlop(apply) 0.314 4.9 0.316 4.9 10934 -1.00 0.99 0.99
- projbd 0.294 4.6 0.296 4.6 20332 -1.00 0.99 0.99
- invars2 0.279 4.4 0.280 4.4 8 -1.00 1.00 1.00
- fourwf%(G->r) 0.214 3.4 0.215 3.4 2728 -1.00 1.00 1.00
- xc:pot/=fourdp 0.143 2.2 0.144 2.2 212 -1.00 1.00 1.00
- abinit(2) 0.119 1.9 0.119 1.9 4 -1.00 1.00 1.00
- nonlop(forces) 0.112 1.8 0.112 1.8 2160 -1.00 0.99 0.99
- fourdp 0.105 1.7 0.106 1.7 1212 -1.00 0.99 0.99
- symrhg(no FFT) 0.093 1.5 0.093 1.5 408 -1.00 1.00 1.00
- dfpt_vtorho:MPI 0.086 1.4 0.086 1.3 52 -1.00 1.00 1.00
- mkrho/= 0.085 1.3 0.086 1.3 168 -1.00 1.00 1.00
- dfpt_vtowfk(contrib) 0.074 1.2 0.074 1.2 -4 -1.00 1.00 1.00
- getghc-other 0.072 1.1 0.070 1.1 -4 -1.00 1.04 1.04
- vtorho(MPI) 0.071 1.1 0.071 1.1 80 -1.00 1.00 1.00
- fourwf%(den) 0.055 0.9 0.055 0.9 670 -1.00 1.00 1.00
- scfcv-scprqt 0.041 0.6 0.041 0.6 80 -1.00 1.00 1.00
- dfpt_dyxc1 0.039 0.6 0.039 0.6 4 -1.00 1.00 1.00
- ewald 0.037 0.6 0.037 0.6 4 -1.00 1.00 1.00
- stress 0.036 0.6 0.036 0.6 4 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.034 0.5 0.034 0.5 -4 -1.00 1.00 1.00
- others (105) -0.112 -1.8 -0.113 -1.8 -1 -1.00 0.99 0.99
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 2.474 22.6 2.488 22.6 13238 -1.00 0.99 0.99
- pspini 1.251 11.4 1.256 11.4 8 -1.00 1.00 1.00
- newkpt(excl. rwwf ) 0.954 8.7 0.957 8.7 -4 -1.00 1.00 1.00
- dfpt_vtorho:MPI 0.871 8.0 0.875 7.9 52 -1.00 1.00 1.00
- invars2 0.540 4.9 0.542 4.9 8 -1.00 1.00 1.00
- nonlop(apply) 0.396 3.6 0.399 3.6 11510 -1.00 0.99 0.99
- projbd 0.353 3.2 0.355 3.2 20908 -1.00 0.99 0.99
- fourwf%(G->r) 0.268 2.5 0.270 2.4 2728 -1.00 0.99 0.99
- vtorho(MPI) 0.218 2.0 0.219 2.0 80 -1.00 1.00 1.00
- xc:pot/=fourdp 0.172 1.6 0.173 1.6 212 -1.00 0.99 0.99
- fourdp 0.135 1.2 0.136 1.2 1212 -1.00 0.99 0.99
- nonlop(forces) 0.134 1.2 0.135 1.2 2160 -1.00 0.99 0.99
- abinit(2) 0.126 1.2 0.127 1.2 4 -1.00 1.00 1.00
- mkrho/= 0.117 1.1 0.117 1.1 168 -1.00 1.00 1.00
- symrhg(no FFT) 0.110 1.0 0.110 1.0 408 -1.00 0.99 0.99
- getghc-other 0.090 0.8 0.086 0.8 -4 -1.00 1.04 1.04
- dfpt_vtowfk(contrib) 0.089 0.8 0.089 0.8 -4 -1.00 1.00 1.00
- fourwf%(den) 0.065 0.6 0.066 0.6 670 -1.00 0.99 0.99
- ewald 0.063 0.6 0.063 0.6 4 -1.00 1.00 1.00
- others (120) 0.040 0.4 0.039 0.4 -1 -1.00 1.01 1.01
-<END_TIMER>
- subtotal 4.900 76.9 4.916 76.7 1.00 1.00
- subtotal 8.467 77.5 8.505 77.1 1.00 1.00
================================================================================
@ -949,10 +950,10 @@ P mk1mem2 8
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 1.6 wall= 1.6
- Proc. 0 individual time (sec): cpu= 2.7 wall= 2.8
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 6.5 wall= 6.5
+Overall time at end (sec) : cpu= 11.1 wall= 11.2

149
tests/paral/Refs/t57_MPI1.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h18 )
.Starting date : Wed 4 May 2022.
- ( at 01h21 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI1/paral_t57_MPI1/t57.in
- output file -> t57_MPI1.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t57_MPI1/t57.abi
- output file -> t57_MPI1.abo
- root for input files -> t57_MPI1i
- root for output files -> t57_MPI1o
@ -34,7 +34,7 @@
- mband = 4 mffmem = 1 mkmem = 2
mpw = 15 nfft = 512 nkpt = 2
================================================================================
P This job should need less than 0.752 Mbytes of memory.
P This job should need less than 0.767 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -51,7 +51,7 @@ _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
- mband = 4 mffmem = 1 mkmem = 16
mpw = 15 nfft = 512 nkpt = 16
================================================================================
P This job should need less than 0.713 Mbytes of memory.
P This job should need less than 0.728 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -226,6 +226,10 @@ P mk1mem4 16
optdriver2 0
optdriver3 1
optdriver4 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -327,8 +331,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -346,8 +350,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
1 -0.525725
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -628,7 +632,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI1o_DS2_WFK
==> initialize data related to q vector <==
@ -645,7 +648,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI1o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -758,7 +760,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI1o_DS2_WFK
==> initialize data related to q vector <==
@ -808,7 +809,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI1o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -826,9 +826,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 3 16.786659730988 -1.903E-03 7.287E-07 2.599E-03
ETOT 4 16.786640828204 -1.890E-05 8.702E-09 4.034E-05
ETOT 5 16.786640703688 -1.245E-07 4.872E-11 7.431E-09
ETOT 6 16.786640703643 -4.567E-11 1.502E-14 4.705E-10
ETOT 7 16.786640703642 -1.030E-12 6.425E-16 7.707E-13
ETOT 8 16.786640703642 -3.553E-15 9.060E-17 1.515E-14
ETOT 6 16.786640703643 -4.568E-11 1.502E-14 4.705E-10
ETOT 7 16.786640703642 -1.023E-12 6.425E-16 7.707E-13
ETOT 8 16.786640703642 -7.105E-15 9.060E-17 1.515E-14
At SCF step 8 max residual= 9.06E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t57_MPI1o_DS3_1WF7
@ -867,7 +867,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI1o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -886,7 +885,7 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 16.786671257835 -9.737E-05 4.961E-08 1.052E-04
ETOT 5 16.786671051061 -2.068E-07 6.430E-11 6.584E-08
ETOT 6 16.786671050129 -9.317E-10 5.313E-13 7.531E-10
ETOT 7 16.786671050120 -8.569E-12 4.480E-15 8.811E-12
ETOT 7 16.786671050120 -8.562E-12 4.480E-15 8.811E-12
ETOT 8 16.786671050120 6.395E-14 9.355E-17 1.571E-13
At SCF step 8 max residual= 9.35E-17 < tolwfr= 1.00E-16 =>converged.
@ -925,7 +924,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI1o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -945,7 +943,7 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 -119.18327880604 -6.166E-05 3.345E-08 1.623E-04
ETOT 5 -119.18327933592 -5.299E-07 1.630E-10 7.008E-07
ETOT 6 -119.18327934080 -4.881E-09 1.837E-12 2.994E-09
ETOT 7 -119.18327934084 -3.875E-11 1.899E-14 4.263E-11
ETOT 7 -119.18327934084 -3.874E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327934084 -7.816E-13 2.062E-16 5.416E-13
ETOT 9 -119.18327934084 1.421E-13 9.700E-17 4.336E-16
@ -1364,6 +1362,10 @@ P mk1mem4 16
optdriver2 0
optdriver3 1
optdriver4 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -1427,67 +1429,68 @@ P mk1mem4 16
================================================================================
- Total cpu time (s,m,h): 1.5 0.02 0.000
- Total wall clock time (s,m,h): 1.5 0.03 0.000
- Total cpu time (s,m,h): 1.9 0.03 0.001
- Total wall clock time (s,m,h): 2.0 0.03 0.001
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 1.5, wall_time = 1.5
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.378 25.4 0.380 25.0 8153 -1.00 1.00 1.00
- invars2 0.310 20.8 0.311 20.4 4 -1.00 1.00 1.00
- abinit(2) 0.085 5.7 0.085 5.6 1 -1.00 1.00 1.00
- pspini 0.074 5.0 0.074 4.9 4 -1.00 1.00 1.00
- fourwf%(G->r) 0.070 4.7 0.070 4.6 2880 -1.00 0.99 0.99
- nonlop(apply) 0.050 3.4 0.051 3.3 6937 -1.00 0.99 0.99
- ewald 0.027 1.8 0.027 1.8 2 -1.00 1.00 1.00
- getghc-other 0.024 1.6 0.023 1.5 -1 -1.00 1.03 1.03
- mkffnl 0.020 1.4 0.021 1.4 704 -1.00 0.99 0.99
- dfpt_vtorho-kpt loop 0.020 1.3 0.020 1.3 32 -1.00 1.00 1.00
- getgh1c_setup 0.019 1.2 0.019 1.2 416 -1.00 1.00 1.00
- projbd 0.016 1.1 0.017 1.1 13863 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 0.016 1.0 0.016 1.0 -1 -1.00 1.00 1.00
- nonlop(forces) 0.010 0.7 0.011 0.7 1504 -1.00 0.99 0.99
- stress 0.010 0.7 0.010 0.7 1 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.010 0.7 0.010 0.7 1 -1.00 1.00 1.00
- fourdp 0.009 0.6 0.009 0.6 164 -1.00 0.99 0.99
- others (110) -0.016 -1.0 -0.016 -1.0 -1 -1.00 0.98 0.98
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 1.9, wall_time = 2.0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.475 25.5 0.479 23.9 8478 -1.00 0.99 0.99
- invars2 0.368 19.7 0.369 18.5 4 -1.00 1.00 1.00
- pspini 0.087 4.7 0.087 4.4 4 -1.00 1.00 1.00
- fourwf%(G->r) 0.085 4.5 0.085 4.3 2880 -1.00 0.99 0.99
- abinit(2) 0.080 4.3 0.080 4.0 1 -1.00 1.00 1.00
- nonlop(apply) 0.070 3.8 0.071 3.6 7262 -1.00 0.99 0.99
- ewald 0.033 1.8 0.033 1.7 2 -1.00 1.00 1.00
- getghc-other 0.028 1.5 0.027 1.4 -1 -1.00 1.05 1.05
- dfpt_vtorho-kpt loop 0.026 1.4 0.026 1.3 32 -1.00 0.99 0.99
- mkffnl 0.026 1.4 0.026 1.3 704 -1.00 0.99 0.99
- getgh1c_setup 0.024 1.3 0.024 1.2 416 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 0.020 1.1 0.020 1.0 -1 -1.00 1.00 1.00
- projbd 0.018 1.0 0.018 0.9 14188 -1.00 1.00 1.00
- nonlop(forces) 0.013 0.7 0.013 0.7 1504 -1.00 0.99 0.99
- stress 0.012 0.6 0.012 0.6 1 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.012 0.6 0.012 0.6 1 -1.00 1.00 1.00
- fourdp 0.012 0.6 0.012 0.6 164 -1.00 0.99 0.99
- others (122) -0.024 -1.3 -0.024 -1.2 -1 -1.00 0.98 0.98
-<END_TIMER>
-
- subtotal 1.132 76.0 1.136 74.8 1.00 1.00
- subtotal 1.364 73.1 1.371 68.5 0.99 0.99
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 1.5, wall_time = 1.5
- cpu_time = 1.9, wall_time = 2.0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.378 25.4 0.380 25.0 8153 -1.00 1.00 1.00
- invars2 0.310 20.8 0.311 20.4 4 -1.00 1.00 1.00
- abinit(2) 0.085 5.7 0.085 5.6 1 -1.00 1.00 1.00
- pspini 0.074 5.0 0.074 4.9 4 -1.00 1.00 1.00
- fourwf%(G->r) 0.070 4.7 0.070 4.6 2880 -1.00 0.99 0.99
- nonlop(apply) 0.050 3.4 0.051 3.3 6937 -1.00 0.99 0.99
- ewald 0.027 1.8 0.027 1.8 2 -1.00 1.00 1.00
- getghc-other 0.024 1.6 0.023 1.5 -1 -1.00 1.03 1.03
- mkffnl 0.020 1.4 0.021 1.4 704 -1.00 0.99 0.99
- dfpt_vtorho-kpt loop 0.020 1.3 0.020 1.3 32 -1.00 1.00 1.00
- getgh1c_setup 0.019 1.2 0.019 1.2 416 -1.00 1.00 1.00
- projbd 0.016 1.1 0.017 1.1 13863 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 0.016 1.0 0.016 1.0 -1 -1.00 1.00 1.00
- nonlop(forces) 0.010 0.7 0.011 0.7 1504 -1.00 0.99 0.99
- stress 0.010 0.7 0.010 0.7 1 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.010 0.7 0.010 0.7 1 -1.00 1.00 1.00
- fourdp 0.009 0.6 0.009 0.6 164 -1.00 0.99 0.99
- others (110) -0.016 -1.0 -0.016 -1.0 -1 -1.00 0.98 0.98
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.475 25.5 0.479 23.9 8478 -1.00 0.99 0.99
- invars2 0.368 19.7 0.369 18.5 4 -1.00 1.00 1.00
- pspini 0.087 4.7 0.087 4.4 4 -1.00 1.00 1.00
- fourwf%(G->r) 0.085 4.5 0.085 4.3 2880 -1.00 0.99 0.99
- abinit(2) 0.080 4.3 0.080 4.0 1 -1.00 1.00 1.00
- nonlop(apply) 0.070 3.8 0.071 3.6 7262 -1.00 0.99 0.99
- ewald 0.033 1.8 0.033 1.7 2 -1.00 1.00 1.00
- getghc-other 0.028 1.5 0.027 1.4 -1 -1.00 1.05 1.05
- dfpt_vtorho-kpt loop 0.026 1.4 0.026 1.3 32 -1.00 0.99 0.99
- mkffnl 0.026 1.4 0.026 1.3 704 -1.00 0.99 0.99
- getgh1c_setup 0.024 1.3 0.024 1.2 416 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 0.020 1.1 0.020 1.0 -1 -1.00 1.00 1.00
- projbd 0.018 1.0 0.018 0.9 14188 -1.00 1.00 1.00
- nonlop(forces) 0.013 0.7 0.013 0.7 1504 -1.00 0.99 0.99
- stress 0.012 0.6 0.012 0.6 1 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.012 0.6 0.012 0.6 1 -1.00 1.00 1.00
- fourdp 0.012 0.6 0.012 0.6 164 -1.00 0.99 0.99
- others (122) -0.024 -1.3 -0.024 -1.2 -1 -1.00 0.98 0.98
-<END_TIMER>
- subtotal 1.132 76.0 1.136 74.8 1.00 1.00
- subtotal 1.364 73.1 1.371 68.5 0.99 0.99
================================================================================
@ -1567,10 +1570,10 @@ P mk1mem4 16
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 1.5 wall= 1.5
- Proc. 0 individual time (sec): cpu= 1.9 wall= 2.0
================================================================================
Calculation completed.
.Delivered 8 WARNINGs and 26 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.5 wall= 1.5
.Delivered 11 WARNINGs and 22 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.9 wall= 2.0

178
tests/paral/Refs/t57_MPI10.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h54 )
.Starting date : Wed 4 May 2022.
- ( at 03h23 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI10/paral_t57_MPI10/t57.in
- output file -> t57_MPI10.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t57_MPI10/t57.abi
- output file -> t57_MPI10.abo
- root for input files -> t57_MPI10i
- root for output files -> t57_MPI10o
@ -34,7 +34,7 @@
- mband = 4 mffmem = 1 mkmem = 1
mpw = 15 nfft = 512 nkpt = 2
================================================================================
P This job should need less than 0.751 Mbytes of memory.
P This job should need less than 0.766 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -51,7 +51,7 @@ _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
- mband = 4 mffmem = 1 mkmem = 2
mpw = 15 nfft = 512 nkpt = 16
================================================================================
P This job should need less than 0.698 Mbytes of memory.
P This job should need less than 0.713 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -226,6 +226,10 @@ P mk1mem4 2
optdriver2 0
optdriver3 1
optdriver4 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -328,8 +332,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -347,8 +351,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
1 -0.525725
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -630,7 +634,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI10o_DS2_WFK
==> initialize data related to q vector <==
@ -647,7 +650,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI10o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -663,9 +665,9 @@ tolerances: {tolwfr: 1.00E-22, }
-ETOT 1 -10.008223146178 -1.001E+01 1.227E-03 0.000E+00
ETOT 2 -10.008769926745 -5.468E-04 7.191E-07 0.000E+00
ETOT 3 -10.008770074748 -1.480E-07 9.903E-11 0.000E+00
ETOT 4 -10.008770074775 -2.720E-11 3.263E-14 0.000E+00
ETOT 4 -10.008770074775 -2.721E-11 3.263E-14 0.000E+00
ETOT 5 -10.008770074775 -1.243E-14 1.341E-17 0.000E+00
ETOT 6 -10.008770074775 0.000E+00 1.022E-20 0.000E+00
ETOT 6 -10.008770074775 3.553E-15 1.022E-20 0.000E+00
ETOT 7 -10.008770074775 0.000E+00 9.929E-23 0.000E+00
At SCF step 7 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
@ -673,7 +675,7 @@ tolerances: {tolwfr: 1.00E-22, }
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.380E-24; max= 99.295E-24
Mean square residual over all n,k,spin= 34.380E-24; max= 99.287E-24
dfpt_looppert : ek2= 1.6865112540E+01
f-sum rule ratio= 9.8215015844E-01
prteigrs : about to open file t57_MPI10t_1WF1_EIG
@ -760,7 +762,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI10o_DS2_WFK
==> initialize data related to q vector <==
@ -810,7 +811,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI10o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -829,8 +829,8 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 16.786640828201 -1.890E-05 8.702E-09 4.034E-05
ETOT 5 16.786640703686 -1.245E-07 4.872E-11 7.431E-09
ETOT 6 16.786640703640 -4.568E-11 1.502E-14 4.705E-10
ETOT 7 16.786640703639 -9.841E-13 6.425E-16 7.707E-13
ETOT 8 16.786640703639 -3.908E-14 9.060E-17 1.515E-14
ETOT 7 16.786640703639 -9.912E-13 6.425E-16 7.707E-13
ETOT 8 16.786640703639 -3.553E-14 9.060E-17 1.515E-14
At SCF step 8 max residual= 9.06E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t57_MPI10o_DS3_1WF7
@ -869,7 +869,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI10o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -888,8 +887,8 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 16.786671257816 -9.737E-05 4.961E-08 1.052E-04
ETOT 5 16.786671051042 -2.068E-07 6.430E-11 6.584E-08
ETOT 6 16.786671050111 -9.318E-10 5.313E-13 7.531E-10
ETOT 7 16.786671050102 -8.434E-12 4.480E-15 8.811E-12
ETOT 8 16.786671050102 -8.527E-14 9.354E-17 1.571E-13
ETOT 7 16.786671050102 -8.448E-12 4.480E-15 8.811E-12
ETOT 8 16.786671050102 -7.816E-14 9.354E-17 1.571E-13
At SCF step 8 max residual= 9.35E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t57_MPI10o_DS3_1WF7
@ -927,7 +926,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI10o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -947,9 +945,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 -119.18327880610 -6.166E-05 3.345E-08 1.623E-04
ETOT 5 -119.18327933599 -5.299E-07 1.630E-10 7.008E-07
ETOT 6 -119.18327934087 -4.881E-09 1.837E-12 2.994E-09
ETOT 7 -119.18327934091 -3.904E-11 1.899E-14 4.263E-11
ETOT 7 -119.18327934091 -3.898E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327934091 -4.832E-13 2.062E-16 5.416E-13
ETOT 9 -119.18327934091 2.842E-14 9.700E-17 4.336E-16
ETOT 9 -119.18327934091 -4.263E-14 9.700E-17 4.336E-16
At SCF step 9 max residual= 9.70E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t57_MPI10o_DS3_1WF7
@ -990,8 +988,8 @@ tolerances: {tolwfr: 1.00E-16, }
1 1 2 2 -8.3935032051 -0.0000000000
1 1 3 2 -8.3935032051 -0.0000000000
1 1 1 4 -12.1951061095 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 8.3933203443 0.0000000000
2 1 2 1 16.7866406885 0.0000000000
@ -999,7 +997,7 @@ tolerances: {tolwfr: 1.00E-16, }
2 1 1 2 -8.3935032051 -0.0000000000
2 1 2 2 -16.7870064102 0.0000000000
2 1 3 2 -8.3935032051 0.0000000000
2 1 1 4 -0.0000000000 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -12.1951061095 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
@ -1009,7 +1007,7 @@ tolerances: {tolwfr: 1.00E-16, }
3 1 1 2 -8.3935032051 -0.0000000000
3 1 2 2 -8.3935032051 0.0000000000
3 1 3 2 -16.7870064102 -0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 1 4 -0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 -12.1951061095 0.0000000000
@ -1020,8 +1018,8 @@ tolerances: {tolwfr: 1.00E-16, }
1 2 2 2 8.3933355893 0.0000000000
1 2 3 2 8.3933355893 0.0000000000
1 2 1 4 -37.1738833000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
1 2 2 4 -0.0000000000 0.0000000000
1 2 3 4 -0.0000000000 0.0000000000
2 2 1 1 -8.3935031908 0.0000000000
2 2 2 1 -16.7870063815 -0.0000000000
@ -1039,34 +1037,34 @@ tolerances: {tolwfr: 1.00E-16, }
3 2 1 2 8.3933355893 0.0000000000
3 2 2 2 8.3933355893 0.0000000000
3 2 3 2 16.7866711787 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
3 2 1 4 -0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 -37.1738833000 0.0000000000
1 4 1 1 -12.1951060741 0.0000000000
1 4 2 1 -0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
1 4 1 2 -37.1738831771 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
1 4 1 4 -119.1832793246 0.0000000000
1 4 2 4 39.7277597749 0.0000000000
1 4 3 4 39.7277597749 0.0000000000
2 4 1 1 -0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 2 1 -12.1951060741 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 -0.0000000000 0.0000000000
2 4 2 2 -37.1738831771 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 4 39.7277597749 0.0000000000
2 4 2 4 -119.1832793246 0.0000000000
2 4 3 4 39.7277597749 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 2 1 -0.0000000000 0.0000000000
3 4 3 1 -12.1951060741 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 1 2 -0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 -37.1738831771 0.0000000000
3 4 1 4 39.7277597749 0.0000000000
@ -1081,7 +1079,7 @@ tolerances: {tolwfr: 1.00E-16, }
1 1 1 1 0.2988010091 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -0.2988075189 0.0000000000
1 1 2 2 -0.0000000000 -0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
@ -1096,7 +1094,7 @@ tolerances: {tolwfr: 1.00E-16, }
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.2988010091 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 -0.2988075189 -0.0000000000
@ -1126,10 +1124,10 @@ tolerances: {tolwfr: 1.00E-16, }
dir pert dir pert real part imaginary part
1 4 1 4 5.7719768650 -0.0000000000
1 4 2 4 -0.0000000000 -0.0000000000
1 4 2 4 0.0000000000 -0.0000000000
1 4 3 4 -0.0000000000 -0.0000000000
2 4 1 4 -0.0000000000 -0.0000000000
2 4 1 4 0.0000000000 -0.0000000000
2 4 2 4 5.7719768650 -0.0000000000
2 4 3 4 -0.0000000000 -0.0000000000
@ -1148,20 +1146,20 @@ tolerances: {tolwfr: 1.00E-16, }
3 1 1 4 -0.0000000000 0.0000000000
1 2 1 4 -0.9164072811 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 1 4 -0.0000000000 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
2 1 2 4 1.0590885811 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
1 2 2 4 -0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
2 2 2 4 -0.9164072811 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 3 4 1.0590885811 0.0000000000
1 2 3 4 -0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 3 4 -0.0000000000 0.0000000000
3 2 3 4 -0.9164072811 0.0000000000
Effective charges, in cartesian coordinates,
@ -1172,26 +1170,26 @@ tolerances: {tolwfr: 1.00E-16, }
1 4 1 1 1.0590885868 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 1 1 -0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
2 4 2 1 1.0590885868 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
3 4 3 1 1.0590885868 0.0000000000
1 4 1 2 -0.9164072616 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
2 4 2 2 -0.9164072616 0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 3 2 -0.9164072616 0.0000000000
@ -1366,6 +1364,10 @@ P mk1mem4 2
optdriver2 0
optdriver3 1
optdriver4 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -1429,50 +1431,50 @@ P mk1mem4 2
================================================================================
- Total cpu time (s,m,h): 9.6 0.16 0.003
- Total wall clock time (s,m,h): 9.7 0.16 0.003
- Total cpu time (s,m,h): 10.4 0.17 0.003
- Total wall clock time (s,m,h): 10.5 0.18 0.003
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 10, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 1.0, wall_time = 1.0
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 0.311 3.2 0.312 3.2 4 -1.00 1.00 1.00
- abinit(2) 0.080 0.8 0.080 0.8 1 -1.00 1.00 1.00
- pspini 0.077 0.8 0.077 0.8 4 -1.00 1.00 1.00
- fourwf%(pot) 0.051 0.5 0.051 0.5 1079 -1.00 0.99 0.99
- others (123) 0.123 1.3 0.124 1.3 -1 -1.00 1.00 1.00
-<BEGIN_TIMER mpi_nprocs = 10, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 1.0, wall_time = 1.1
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 0.324 3.1 0.325 3.1 4 -1.00 1.00 1.00
- pspini 0.074 0.7 0.074 0.7 4 -1.00 1.00 1.00
- abinit(2) 0.071 0.7 0.071 0.7 1 -1.00 1.00 1.00
- fourwf%(pot) 0.056 0.5 0.056 0.5 1150 -1.00 0.99 0.99
- others (135) 0.107 1.0 0.107 1.0 -1 -1.00 1.00 1.00
-<END_TIMER>
-
- subtotal 0.642 6.7 0.644 6.7 1.00 1.00
- subtotal 0.632 6.1 0.634 6.0 1.00 1.00
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 10, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 9.6, wall_time = 9.7
- cpu_time = 10.4, wall_time = 10.5
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 3.300 34.4 3.309 34.3 40 -1.00 1.00 1.00
- abinit(2) 0.839 8.7 0.841 8.7 10 -1.00 1.00 1.00
- pspini 0.804 8.4 0.806 8.4 40 -1.00 1.00 1.00
- fourwf%(pot) 0.399 4.2 0.402 4.2 8151 -1.00 0.99 0.99
- ewald 0.288 3.0 0.289 3.0 20 -1.00 1.00 1.00
- vtorho(MPI) 0.174 1.8 0.175 1.8 120 -1.00 1.00 1.00
- dfpt_vtorho:MPI 0.160 1.7 0.161 1.7 320 -1.00 1.00 1.00
- stress 0.104 1.1 0.104 1.1 10 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.103 1.1 0.103 1.1 10 -1.00 1.00 1.00
- fourdp 0.085 0.9 0.085 0.9 1640 -1.00 0.99 0.99
- newkpt(excl. rwwf ) 0.075 0.8 0.075 0.8 -10 -1.00 1.00 1.00
- fourwf%(G->r) 0.073 0.8 0.074 0.8 2880 -1.00 0.99 0.99
- nonlop(apply) 0.055 0.6 0.055 0.6 6935 -1.00 0.99 0.99
- others (114) 0.229 2.4 0.229 2.4 -1 -1.00 1.00 1.00
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 3.243 31.3 3.251 30.9 40 -1.00 1.00 1.00
- pspini 0.746 7.2 0.748 7.1 40 -1.00 1.00 1.00
- abinit(2) 0.687 6.6 0.689 6.6 10 -1.00 1.00 1.00
- fourwf%(pot) 0.419 4.0 0.421 4.0 8476 -1.00 0.99 0.99
- ewald 0.283 2.7 0.284 2.7 20 -1.00 1.00 1.00
- vtorho(MPI) 0.163 1.6 0.163 1.6 120 -1.00 1.00 1.00
- dfpt_vtorho:MPI 0.150 1.4 0.150 1.4 320 -1.00 1.00 1.00
- stress 0.099 1.0 0.099 0.9 10 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.098 0.9 0.098 0.9 10 -1.00 1.00 1.00
- fourdp 0.083 0.8 0.083 0.8 1640 -1.00 1.00 1.00
- fourwf%(G->r) 0.074 0.7 0.075 0.7 2880 -1.00 0.99 0.99
- nonlop(apply) 0.060 0.6 0.061 0.6 7260 -1.00 0.99 0.99
- others (127) 0.209 2.0 0.209 2.0 -1 -1.00 1.00 1.00
-<END_TIMER>
- subtotal 6.686 69.7 6.707 69.5 1.00 1.00
- subtotal 6.314 60.9 6.331 60.3 1.00 1.00
================================================================================
@ -1552,10 +1554,10 @@ P mk1mem4 2
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 1.0 wall= 1.0
- Proc. 0 individual time (sec): cpu= 1.0 wall= 1.1
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 14 COMMENTs to log file.
+Overall time at end (sec) : cpu= 10.1 wall= 10.2
+Overall time at end (sec) : cpu= 11.0 wall= 11.1

176
tests/paral/Refs/t57_MPI2.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h44 )
.Starting date : Wed 4 May 2022.
- ( at 01h44 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI2/paral_t57_MPI2/t57.in
- output file -> t57_MPI2.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t57_MPI2/t57.abi
- output file -> t57_MPI2.abo
- root for input files -> t57_MPI2i
- root for output files -> t57_MPI2o
@ -34,7 +34,7 @@
- mband = 4 mffmem = 1 mkmem = 1
mpw = 15 nfft = 512 nkpt = 2
================================================================================
P This job should need less than 0.751 Mbytes of memory.
P This job should need less than 0.766 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -51,7 +51,7 @@ _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
- mband = 4 mffmem = 1 mkmem = 8
mpw = 15 nfft = 512 nkpt = 16
================================================================================
P This job should need less than 0.705 Mbytes of memory.
P This job should need less than 0.720 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -226,6 +226,10 @@ P mk1mem4 8
optdriver2 0
optdriver3 1
optdriver4 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -327,8 +331,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -346,8 +350,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
1 -0.525725
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -628,7 +632,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI2o_DS2_WFK
==> initialize data related to q vector <==
@ -645,7 +648,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI2o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -662,16 +664,16 @@ tolerances: {tolwfr: 1.00E-22, }
ETOT 2 -10.008769926745 -5.468E-04 7.191E-07 0.000E+00
ETOT 3 -10.008770074748 -1.480E-07 9.903E-11 0.000E+00
ETOT 4 -10.008770074775 -2.721E-11 3.263E-14 0.000E+00
ETOT 5 -10.008770074775 -1.066E-14 1.341E-17 0.000E+00
ETOT 6 -10.008770074775 -1.776E-15 1.022E-20 0.000E+00
ETOT 7 -10.008770074775 1.776E-15 9.929E-23 0.000E+00
ETOT 5 -10.008770074775 -8.882E-15 1.341E-17 0.000E+00
ETOT 6 -10.008770074775 0.000E+00 1.022E-20 0.000E+00
ETOT 7 -10.008770074775 3.553E-15 9.929E-23 0.000E+00
At SCF step 7 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.380E-24; max= 99.287E-24
Mean square residual over all n,k,spin= 34.380E-24; max= 99.289E-24
dfpt_looppert : ek2= 1.6865112540E+01
f-sum rule ratio= 9.8215015844E-01
prteigrs : about to open file t57_MPI2t_1WF1_EIG
@ -758,7 +760,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI2o_DS2_WFK
==> initialize data related to q vector <==
@ -808,7 +809,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI2o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -826,9 +826,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 3 16.786659730984 -1.903E-03 7.287E-07 2.599E-03
ETOT 4 16.786640828201 -1.890E-05 8.702E-09 4.034E-05
ETOT 5 16.786640703686 -1.245E-07 4.872E-11 7.431E-09
ETOT 6 16.786640703640 -4.567E-11 1.502E-14 4.705E-10
ETOT 6 16.786640703640 -4.568E-11 1.502E-14 4.705E-10
ETOT 7 16.786640703639 -9.912E-13 6.425E-16 7.707E-13
ETOT 8 16.786640703639 -4.263E-14 9.060E-17 1.515E-14
ETOT 8 16.786640703639 -3.908E-14 9.060E-17 1.515E-14
At SCF step 8 max residual= 9.06E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t57_MPI2o_DS3_1WF7
@ -867,7 +867,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI2o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -887,7 +886,7 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 5 16.786671051042 -2.068E-07 6.430E-11 6.584E-08
ETOT 6 16.786671050111 -9.318E-10 5.313E-13 7.531E-10
ETOT 7 16.786671050102 -8.441E-12 4.480E-15 8.811E-12
ETOT 8 16.786671050102 -7.816E-14 9.354E-17 1.571E-13
ETOT 8 16.786671050102 -7.105E-14 9.354E-17 1.571E-13
At SCF step 8 max residual= 9.35E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t57_MPI2o_DS3_1WF7
@ -925,7 +924,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI2o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -945,9 +943,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 -119.18327880610 -6.166E-05 3.345E-08 1.623E-04
ETOT 5 -119.18327933599 -5.299E-07 1.630E-10 7.008E-07
ETOT 6 -119.18327934087 -4.881E-09 1.837E-12 2.994E-09
ETOT 7 -119.18327934091 -3.905E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327934091 -5.400E-13 2.062E-16 5.416E-13
ETOT 9 -119.18327934091 8.527E-14 9.700E-17 4.336E-16
ETOT 7 -119.18327934091 -3.918E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327934091 -4.405E-13 2.062E-16 5.416E-13
ETOT 9 -119.18327934091 5.684E-14 9.700E-17 4.336E-16
At SCF step 9 max residual= 9.70E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t57_MPI2o_DS3_1WF7
@ -988,7 +986,7 @@ tolerances: {tolwfr: 1.00E-16, }
1 1 2 2 -8.3935032051 -0.0000000000
1 1 3 2 -8.3935032051 -0.0000000000
1 1 1 4 -12.1951061095 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 8.3933203443 0.0000000000
@ -997,9 +995,9 @@ tolerances: {tolwfr: 1.00E-16, }
2 1 1 2 -8.3935032051 -0.0000000000
2 1 2 2 -16.7870064102 0.0000000000
2 1 3 2 -8.3935032051 0.0000000000
2 1 1 4 -0.0000000000 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -12.1951061095 0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 8.3933203443 0.0000000000
3 1 2 1 8.3933203443 0.0000000000
@ -1007,8 +1005,8 @@ tolerances: {tolwfr: 1.00E-16, }
3 1 1 2 -8.3935032051 -0.0000000000
3 1 2 2 -8.3935032051 0.0000000000
3 1 3 2 -16.7870064102 -0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
3 1 1 4 -0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 -12.1951061095 0.0000000000
1 2 1 1 -16.7870063815 0.0000000000
@ -1027,7 +1025,7 @@ tolerances: {tolwfr: 1.00E-16, }
2 2 1 2 8.3933355893 0.0000000000
2 2 2 2 16.7866711787 0.0000000000
2 2 3 2 8.3933355893 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
2 2 2 4 -37.1738833000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
@ -1042,8 +1040,8 @@ tolerances: {tolwfr: 1.00E-16, }
3 2 3 4 -37.1738833000 0.0000000000
1 4 1 1 -12.1951060741 0.0000000000
1 4 2 1 -0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
1 4 1 2 -37.1738831771 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
@ -1053,10 +1051,10 @@ tolerances: {tolwfr: 1.00E-16, }
2 4 1 1 -0.0000000000 0.0000000000
2 4 2 1 -12.1951060741 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 -0.0000000000 0.0000000000
2 4 2 2 -37.1738831771 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 1 4 39.7277597749 0.0000000000
2 4 2 4 -119.1832793246 0.0000000000
2 4 3 4 39.7277597749 0.0000000000
@ -1079,12 +1077,12 @@ tolerances: {tolwfr: 1.00E-16, }
1 1 1 1 0.2988010091 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -0.2988075189 0.0000000000
1 1 2 2 -0.0000000000 -0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
2 1 1 1 -0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.2988010091 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 -0.0000000000
@ -1094,15 +1092,15 @@ tolerances: {tolwfr: 1.00E-16, }
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.2988010091 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 -0.2988075189 -0.0000000000
1 2 1 1 -0.2988075184 -0.0000000000
1 2 2 1 -0.0000000000 0.0000000000
1 2 3 1 0.0000000000 -0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 -0.0000000000 -0.0000000000
1 2 1 2 0.2988015518 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 2 2 -0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 -0.0000000000 0.0000000000
@ -1142,8 +1140,8 @@ tolerances: {tolwfr: 1.00E-16, }
dir pert dir pert real part imaginary part
1 1 1 4 1.0590885811 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
3 1 1 4 -0.0000000000 0.0000000000
2 1 1 4 -0.0000000000 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
1 2 1 4 -0.9164072811 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
@ -1151,9 +1149,9 @@ tolerances: {tolwfr: 1.00E-16, }
1 1 2 4 -0.0000000000 0.0000000000
2 1 2 4 1.0590885811 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 2 4 -0.0000000000 0.0000000000
2 2 2 4 -0.9164072811 0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
@ -1169,14 +1167,14 @@ tolerances: {tolwfr: 1.00E-16, }
dir pert dir pert real part imaginary part
1 4 1 1 1.0590885868 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 1 1 -0.0000000000 0.0000000000
3 4 1 1 -0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
2 4 2 1 1.0590885868 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
3 4 3 1 1.0590885868 0.0000000000
@ -1364,6 +1362,10 @@ P mk1mem4 8
optdriver2 0
optdriver3 1
optdriver4 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -1427,56 +1429,52 @@ P mk1mem4 8
================================================================================
- Total cpu time (s,m,h): 4.7 0.08 0.001
- Total wall clock time (s,m,h): 12.1 0.20 0.003
- Total cpu time (s,m,h): 6.1 0.10 0.002
- Total wall clock time (s,m,h): 36.6 0.61 0.010
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 2.3, wall_time = 6.2
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 0.529 11.2 1.272 10.5 4 -1.00 0.42 0.42
- fourwf%(pot) 0.303 6.4 0.691 5.7 4039 -1.00 0.44 0.44
- dfpt_vtorho:MPI 0.149 3.2 0.478 3.9 32 -1.00 0.31 0.31
- pspini 0.129 2.7 0.302 2.5 4 -1.00 0.43 0.43
- abinit(2) 0.115 2.4 0.283 2.3 1 -1.00 0.41 0.41
- fourwf%(G->r) 0.055 1.2 0.180 1.5 1440 -1.00 0.31 0.31
- vtorho(MPI) 0.055 1.2 0.213 1.8 12 -1.00 0.26 0.26
- ewald 0.043 0.9 0.079 0.7 2 -1.00 0.54 0.54
- nonlop(apply) 0.040 0.8 0.090 0.7 3431 -1.00 0.45 0.45
- others (118) 0.131 2.8 0.188 1.5 -1 -1.00 0.70 0.70
-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 3.1, wall_time = 18.5
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 0.537 8.8 3.177 8.7 4 -1.00 0.17 0.17
- fourwf%(pot) 0.290 4.7 1.565 4.3 4221 -1.00 0.19 0.19
- dfpt_vtorho:MPI 0.214 3.5 1.923 5.2 32 -1.00 0.11 0.11
- abinit(2) 0.138 2.3 0.828 2.3 1 -1.00 0.17 0.17
- pspini 0.124 2.0 0.713 1.9 4 -1.00 0.17 0.17
- fourwf%(G->r) 0.051 0.8 0.270 0.7 1440 -1.00 0.19 0.19
- ewald 0.044 0.7 0.237 0.6 2 -1.00 0.19 0.19
- vtorho(MPI) 0.043 0.7 0.305 0.8 12 -1.00 0.14 0.14
- others (131) 0.167 2.7 0.486 1.3 -1 -1.00 0.34 0.34
-<END_TIMER>
-
- subtotal 1.548 32.8 3.776 31.2 0.41 0.41
- subtotal 1.608 26.3 9.503 25.9 0.17 0.17
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 4.7, wall_time = 12.1
- cpu_time = 6.1, wall_time = 36.6
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 1.084 22.9 2.612 21.6 8 -1.00 0.42 0.42
- fourwf%(pot) 0.611 12.9 1.582 13.1 8151 -1.00 0.39 0.39
- dfpt_vtorho:MPI 0.308 6.5 0.950 7.8 64 -1.00 0.32 0.32
- pspini 0.249 5.3 0.582 4.8 8 -1.00 0.43 0.43
- abinit(2) 0.227 4.8 0.566 4.7 2 -1.00 0.40 0.40
- fourwf%(G->r) 0.111 2.3 0.284 2.3 2880 -1.00 0.39 0.39
- vtorho(MPI) 0.109 2.3 0.391 3.2 24 -1.00 0.28 0.28
- ewald 0.088 1.9 0.173 1.4 4 -1.00 0.51 0.51
- nonlop(apply) 0.078 1.7 0.152 1.3 6935 -1.00 0.51 0.51
- stress 0.030 0.6 0.070 0.6 2 -1.00 0.43 0.43
- ewald2 (+vdw_dftd) 0.029 0.6 0.070 0.6 2 -1.00 0.42 0.42
- dfpt_vtorho-kpt loop 0.028 0.6 0.069 0.6 64 -1.00 0.41 0.41
- fourdp 0.026 0.5 0.066 0.5 328 -1.00 0.39 0.39
- scfcv-scprqt 0.026 0.5 0.106 0.9 22 -1.00 0.24 0.24
- others (113) 0.153 3.2 0.120 1.0 -1 -1.00 1.27 1.27
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 1.121 18.4 6.676 18.2 8 -1.00 0.17 0.17
- fourwf%(pot) 0.595 9.7 2.963 8.1 8476 -1.00 0.20 0.20
- dfpt_vtorho:MPI 0.412 6.8 3.879 10.6 64 -1.00 0.11 0.11
- abinit(2) 0.273 4.5 1.621 4.4 2 -1.00 0.17 0.17
- pspini 0.244 4.0 1.419 3.9 8 -1.00 0.17 0.17
- fourwf%(G->r) 0.106 1.7 0.544 1.5 2880 -1.00 0.19 0.19
- vtorho(MPI) 0.100 1.6 0.748 2.0 24 -1.00 0.13 0.13
- ewald 0.085 1.4 0.443 1.2 4 -1.00 0.19 0.19
- nonlop(apply) 0.075 1.2 0.299 0.8 7260 -1.00 0.25 0.25
- mkrho/= 0.035 0.6 0.186 0.5 8 -1.00 0.19 0.19
- others (129) 0.233 3.8 0.726 2.0 -1 -1.00 0.32 0.32
-<END_TIMER>
- subtotal 3.158 66.8 7.793 64.3 0.41 0.41
- subtotal 3.279 53.7 19.505 53.2 0.17 0.17
================================================================================
@ -1556,10 +1554,10 @@ P mk1mem4 8
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 2.3 wall= 6.2
- Proc. 0 individual time (sec): cpu= 3.1 wall= 19.0
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 14 COMMENTs to log file.
+Overall time at end (sec) : cpu= 4.8 wall= 12.4
+Overall time at end (sec) : cpu= 6.3 wall= 38.0

166
tests/paral/Refs/t57_MPI4.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h49 )
.Starting date : Wed 4 May 2022.
- ( at 01h50 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI4/paral_t57_MPI4/t57.in
- output file -> t57_MPI4.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t57_MPI4/t57.abi
- output file -> t57_MPI4.abo
- root for input files -> t57_MPI4i
- root for output files -> t57_MPI4o
@ -34,7 +34,7 @@
- mband = 4 mffmem = 1 mkmem = 1
mpw = 15 nfft = 512 nkpt = 2
================================================================================
P This job should need less than 0.751 Mbytes of memory.
P This job should need less than 0.766 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -51,7 +51,7 @@ _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
- mband = 4 mffmem = 1 mkmem = 4
mpw = 15 nfft = 512 nkpt = 16
================================================================================
P This job should need less than 0.700 Mbytes of memory.
P This job should need less than 0.715 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
@ -226,6 +226,10 @@ P mk1mem4 4
optdriver2 0
optdriver3 1
optdriver4 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -328,8 +332,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/31ga.SGS_mod
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -347,8 +351,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
1 -0.525725
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/33as.SGS_mod
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -629,7 +633,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI4o_DS2_WFK
==> initialize data related to q vector <==
@ -646,7 +649,6 @@ meta: {optdriver: 1, rfelfd: 2, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI4o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -662,17 +664,17 @@ tolerances: {tolwfr: 1.00E-22, }
-ETOT 1 -10.008223146178 -1.001E+01 1.227E-03 0.000E+00
ETOT 2 -10.008769926745 -5.468E-04 7.191E-07 0.000E+00
ETOT 3 -10.008770074748 -1.480E-07 9.903E-11 0.000E+00
ETOT 4 -10.008770074775 -2.721E-11 3.263E-14 0.000E+00
ETOT 5 -10.008770074775 -5.329E-15 1.341E-17 0.000E+00
ETOT 6 -10.008770074775 -3.553E-15 1.022E-20 0.000E+00
ETOT 7 -10.008770074775 3.553E-15 9.929E-23 0.000E+00
ETOT 4 -10.008770074775 -2.720E-11 3.263E-14 0.000E+00
ETOT 5 -10.008770074775 -1.066E-14 1.341E-17 0.000E+00
ETOT 6 -10.008770074775 -1.243E-14 1.022E-20 0.000E+00
ETOT 7 -10.008770074775 7.105E-15 9.929E-23 0.000E+00
At SCF step 7 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.380E-24; max= 99.291E-24
Mean square residual over all n,k,spin= 34.380E-24; max= 99.293E-24
dfpt_looppert : ek2= 1.6865112540E+01
f-sum rule ratio= 9.8215015844E-01
prteigrs : about to open file t57_MPI4t_1WF1_EIG
@ -759,7 +761,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI4o_DS2_WFK
==> initialize data related to q vector <==
@ -809,7 +810,6 @@ meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI4o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -828,8 +828,8 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 16.786640828201 -1.890E-05 8.702E-09 4.034E-05
ETOT 5 16.786640703686 -1.245E-07 4.872E-11 7.431E-09
ETOT 6 16.786640703640 -4.567E-11 1.502E-14 4.705E-10
ETOT 7 16.786640703639 -9.983E-13 6.425E-16 7.707E-13
ETOT 8 16.786640703639 -3.553E-14 9.060E-17 1.515E-14
ETOT 7 16.786640703639 -9.912E-13 6.425E-16 7.707E-13
ETOT 8 16.786640703639 -3.197E-14 9.060E-17 1.515E-14
At SCF step 8 max residual= 9.06E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t57_MPI4o_DS3_1WF7
@ -868,7 +868,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI4o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -887,8 +886,8 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 16.786671257816 -9.737E-05 4.961E-08 1.052E-04
ETOT 5 16.786671051042 -2.068E-07 6.430E-11 6.584E-08
ETOT 6 16.786671050111 -9.318E-10 5.313E-13 7.531E-10
ETOT 7 16.786671050102 -8.427E-12 4.480E-15 8.811E-12
ETOT 8 16.786671050102 -8.527E-14 9.354E-17 1.571E-13
ETOT 7 16.786671050102 -8.455E-12 4.480E-15 8.811E-12
ETOT 8 16.786671050102 -5.684E-14 9.354E-17 1.571E-13
At SCF step 8 max residual= 9.35E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t57_MPI4o_DS3_1WF7
@ -926,7 +925,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t57_MPI4o_DS2_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -946,9 +944,9 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 4 -119.18327880610 -6.166E-05 3.345E-08 1.623E-04
ETOT 5 -119.18327933599 -5.299E-07 1.630E-10 7.008E-07
ETOT 6 -119.18327934087 -4.881E-09 1.837E-12 2.994E-09
ETOT 7 -119.18327934091 -3.902E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327934091 -4.974E-13 2.062E-16 5.416E-13
ETOT 9 -119.18327934091 -5.684E-14 9.700E-17 4.336E-16
ETOT 7 -119.18327934091 -3.898E-11 1.899E-14 4.263E-11
ETOT 8 -119.18327934091 -5.258E-13 2.062E-16 5.416E-13
ETOT 9 -119.18327934091 8.527E-14 9.700E-17 4.336E-16
At SCF step 9 max residual= 9.70E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t57_MPI4o_DS3_1WF7
@ -989,7 +987,7 @@ tolerances: {tolwfr: 1.00E-16, }
1 1 2 2 -8.3935032051 -0.0000000000
1 1 3 2 -8.3935032051 -0.0000000000
1 1 1 4 -12.1951061095 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 8.3933203443 0.0000000000
@ -998,7 +996,7 @@ tolerances: {tolwfr: 1.00E-16, }
2 1 1 2 -8.3935032051 -0.0000000000
2 1 2 2 -16.7870064102 0.0000000000
2 1 3 2 -8.3935032051 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 1 4 -0.0000000000 0.0000000000
2 1 2 4 -12.1951061095 0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
@ -1030,7 +1028,7 @@ tolerances: {tolwfr: 1.00E-16, }
2 2 3 2 8.3933355893 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
2 2 2 4 -37.1738833000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
2 2 3 4 -0.0000000000 0.0000000000
3 2 1 1 -8.3935031908 0.0000000000
3 2 2 1 -8.3935031908 -0.0000000000
@ -1038,24 +1036,24 @@ tolerances: {tolwfr: 1.00E-16, }
3 2 1 2 8.3933355893 0.0000000000
3 2 2 2 8.3933355893 0.0000000000
3 2 3 2 16.7866711787 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 1 4 -0.0000000000 0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
3 2 3 4 -37.1738833000 0.0000000000
1 4 1 1 -12.1951060741 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 2 1 -0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
1 4 1 2 -37.1738831771 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
1 4 1 4 -119.1832793246 0.0000000000
1 4 2 4 39.7277597749 0.0000000000
1 4 3 4 39.7277597749 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 1 1 -0.0000000000 0.0000000000
2 4 2 1 -12.1951060741 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 1 2 -0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 -37.1738831771 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 1 4 39.7277597749 0.0000000000
@ -1080,12 +1078,12 @@ tolerances: {tolwfr: 1.00E-16, }
1 1 1 1 0.2988010091 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -0.2988075189 0.0000000000
1 1 2 2 -0.0000000000 -0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 1 1 -0.0000000000 0.0000000000
2 1 2 1 0.2988010091 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 -0.0000000000
@ -1101,7 +1099,7 @@ tolerances: {tolwfr: 1.00E-16, }
1 2 1 1 -0.2988075184 -0.0000000000
1 2 2 1 -0.0000000000 0.0000000000
1 2 3 1 -0.0000000000 -0.0000000000
1 2 3 1 0.0000000000 -0.0000000000
1 2 1 2 0.2988015518 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
@ -1147,7 +1145,7 @@ tolerances: {tolwfr: 1.00E-16, }
3 1 1 4 -0.0000000000 0.0000000000
1 2 1 4 -0.9164072811 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 1 4 -0.0000000000 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
2 1 2 4 1.0590885811 0.0000000000
@ -1170,7 +1168,7 @@ tolerances: {tolwfr: 1.00E-16, }
dir pert dir pert real part imaginary part
1 4 1 1 1.0590885868 0.0000000000
2 4 1 1 -0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
3 4 1 1 -0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
@ -1185,12 +1183,12 @@ tolerances: {tolwfr: 1.00E-16, }
2 4 1 2 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
2 4 2 2 -0.9164072616 0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
3 4 3 2 -0.9164072616 0.0000000000
@ -1365,6 +1363,10 @@ P mk1mem4 4
optdriver2 0
optdriver3 1
optdriver4 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 1
@ -1428,53 +1430,51 @@ P mk1mem4 4
================================================================================
- Total cpu time (s,m,h): 4.3 0.07 0.001
- Total wall clock time (s,m,h): 4.4 0.07 0.001
- Total cpu time (s,m,h): 5.4 0.09 0.002
- Total wall clock time (s,m,h): 5.5 0.09 0.002
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 1.1, wall_time = 1.1
- as well as % of the time and number of calls for node 0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 0.311 7.2 0.312 7.2 4 -1.00 1.00 1.00
- fourwf%(pot) 0.109 2.5 0.109 2.5 2262 -1.00 1.00 1.00
- abinit(2) 0.083 1.9 0.083 1.9 1 -1.00 1.00 1.00
- pspini 0.077 1.8 0.077 1.8 4 -1.00 1.00 1.00
- ewald 0.028 0.6 0.028 0.6 2 -1.00 1.00 1.00
- others (122) 0.135 3.1 0.135 3.1 -1 -1.00 1.00 1.00
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 1.3, wall_time = 1.4
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 0.392 7.3 0.394 7.1 4 -1.00 1.00 1.00
- fourwf%(pot) 0.138 2.6 0.139 2.5 2375 -1.00 0.99 0.99
- pspini 0.093 1.7 0.094 1.7 4 -1.00 1.00 1.00
- abinit(2) 0.087 1.6 0.088 1.6 1 -1.00 1.00 1.00
- ewald 0.034 0.6 0.034 0.6 2 -1.00 1.00 1.00
- others (134) 0.135 2.5 0.136 2.4 -1 -1.00 1.00 1.00
-<END_TIMER>
-
- subtotal 0.743 17.2 0.745 17.1 1.00 1.00
- subtotal 0.881 16.3 0.884 16.0 1.00 1.00
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 4.3, wall_time = 4.4
- cpu_time = 5.4, wall_time = 5.5
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 1.266 29.3 1.269 29.1 16 -1.00 1.00 1.00
- fourwf%(pot) 0.411 9.5 0.414 9.5 8151 -1.00 0.99 0.99
- abinit(2) 0.329 7.6 0.330 7.6 4 -1.00 1.00 1.00
- pspini 0.311 7.2 0.312 7.2 16 -1.00 1.00 1.00
- ewald 0.114 2.6 0.114 2.6 8 -1.00 1.00 1.00
- dfpt_vtorho:MPI 0.098 2.3 0.098 2.2 128 -1.00 1.00 1.00
- fourwf%(G->r) 0.075 1.7 0.075 1.7 2880 -1.00 0.99 0.99
- nonlop(apply) 0.058 1.3 0.058 1.3 6935 -1.00 0.99 0.99
- vtorho(MPI) 0.044 1.0 0.044 1.0 48 -1.00 1.00 1.00
- stress 0.041 0.9 0.041 0.9 4 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.040 0.9 0.041 0.9 4 -1.00 1.00 1.00
- fourdp 0.035 0.8 0.035 0.8 656 -1.00 1.00 1.00
- mkffnl 0.023 0.5 0.023 0.5 704 -1.00 0.99 0.99
- dfpt_vtorho-kpt loop 0.023 0.5 0.023 0.5 128 -1.00 1.00 1.00
- getghc-other 0.023 0.5 0.022 0.5 -4 -1.00 1.05 1.05
- others (112) 0.106 2.5 0.107 2.4 -1 -1.00 1.00 1.00
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- invars2 1.578 29.2 1.584 28.6 16 -1.00 1.00 1.00
- fourwf%(pot) 0.496 9.2 0.499 9.0 8476 -1.00 0.99 0.99
- pspini 0.371 6.9 0.373 6.7 16 -1.00 1.00 1.00
- abinit(2) 0.337 6.2 0.338 6.1 4 -1.00 1.00 1.00
- ewald 0.141 2.6 0.141 2.6 8 -1.00 1.00 1.00
- dfpt_vtorho:MPI 0.103 1.9 0.103 1.9 128 -1.00 1.00 1.00
- fourwf%(G->r) 0.089 1.6 0.089 1.6 2880 -1.00 0.99 0.99
- nonlop(apply) 0.069 1.3 0.070 1.3 7260 -1.00 0.99 0.99
- stress 0.049 0.9 0.049 0.9 4 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.048 0.9 0.048 0.9 4 -1.00 1.00 1.00
- vtorho(MPI) 0.047 0.9 0.047 0.8 48 -1.00 1.00 1.00
- fourdp 0.040 0.7 0.040 0.7 656 -1.00 0.99 0.99
- others (127) 0.159 2.9 0.158 2.9 -1 -1.00 1.00 1.00
-<END_TIMER>
- subtotal 2.998 69.4 3.007 69.0 1.00 1.00
- subtotal 3.526 65.3 3.541 63.9 1.00 1.00
================================================================================
@ -1554,10 +1554,10 @@ P mk1mem4 4
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 1.1 wall= 1.1
- Proc. 0 individual time (sec): cpu= 1.3 wall= 1.4
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 14 COMMENTs to log file.
+Overall time at end (sec) : cpu= 4.5 wall= 4.6
+Overall time at end (sec) : cpu= 5.7 wall= 5.8

125
tests/paral/Refs/t59_MPI1.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h18 )
.Starting date : Wed 4 May 2022.
- ( at 01h21 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI1/paral_t59_MPI1/t59.in
- output file -> t59_MPI1.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t59_MPI1/t59.abi
- output file -> t59_MPI1.abo
- root for input files -> t59_MPI1i
- root for output files -> t59_MPI1o
@ -34,7 +34,7 @@
- mband = 8 mffmem = 1 mkmem = 32
mpw = 210 nfft = 5832 nkpt = 32
================================================================================
P This job should need less than 2.956 Mbytes of memory.
P This job should need less than 3.125 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.822 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
@ -140,6 +140,8 @@ P mk1mem 32
0.000000 0.000000
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
rfatpol 1 2
rfdir 1 1 1
rfphon1 0
@ -208,8 +210,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -395,7 +397,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI1o_DS1_WFK
==> initialize data related to q vector <==
@ -417,7 +418,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI1o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -432,15 +432,15 @@ tolerances: {tolwfr: 1.00E-16, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.054333229693 -2.150E+02 2.235E+00 7.416E+03
ETOT 2 8.6167804207101 -8.438E+00 1.035E-01 1.285E+02
ETOT 3 8.4273745134784 -1.894E-01 1.982E-03 4.041E-01
ETOT 3 8.4273745134783 -1.894E-01 1.982E-03 4.041E-01
ETOT 4 8.4269278323683 -4.467E-04 5.851E-06 3.787E-03
ETOT 5 8.4269239895796 -3.843E-06 2.285E-07 5.354E-04
ETOT 6 8.4269229016947 -1.088E-06 3.516E-09 4.862E-05
ETOT 7 8.4269227937203 -1.080E-07 2.464E-10 4.707E-09
ETOT 8 8.4269227937165 -3.752E-12 1.036E-11 7.350E-12
ETOT 9 8.4269227937165 0.000E+00 9.150E-14 2.682E-14
ETOT 10 8.4269227937159 -5.684E-13 5.195E-15 4.006E-16
ETOT 11 8.4269227937161 1.137E-13 9.676E-17 6.843E-18
ETOT 5 8.4269239895797 -3.843E-06 2.285E-07 5.354E-04
ETOT 6 8.4269229016945 -1.088E-06 3.516E-09 4.862E-05
ETOT 7 8.4269227937202 -1.080E-07 2.464E-10 4.707E-09
ETOT 8 8.4269227937165 -3.666E-12 1.036E-11 7.350E-12
ETOT 9 8.4269227937164 -8.527E-14 9.150E-14 2.682E-14
ETOT 10 8.4269227937160 -4.263E-13 5.195E-15 4.006E-16
ETOT 11 8.4269227937160 -2.842E-14 9.676E-17 6.843E-18
At SCF step 11 max residual= 9.68E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
@ -477,7 +477,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI1o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -490,15 +489,15 @@ tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.052935191240 -2.150E+02 2.235E+00 7.415E+03
-ETOT 1 17.052935191239 -2.150E+02 2.235E+00 7.415E+03
ETOT 2 8.6167036912929 -8.436E+00 1.034E-01 1.285E+02
ETOT 3 8.4273732731102 -1.893E-01 1.901E-03 4.036E-01
ETOT 3 8.4273732731101 -1.893E-01 1.901E-03 4.036E-01
ETOT 4 8.4269265283592 -4.467E-04 5.741E-06 3.233E-03
ETOT 5 8.4269229505711 -3.578E-06 2.228E-07 1.018E-04
ETOT 6 8.4269228533219 -9.725E-08 2.554E-09 5.253E-05
ETOT 6 8.4269228533220 -9.725E-08 2.554E-09 5.253E-05
ETOT 7 8.4269227348065 -1.185E-07 2.119E-10 7.359E-09
ETOT 8 8.4269227347965 -9.976E-12 1.017E-11 8.058E-12
ETOT 9 8.4269227347963 -2.274E-13 6.065E-14 2.043E-14
ETOT 8 8.4269227347964 -1.012E-11 1.017E-11 8.058E-12
ETOT 9 8.4269227347962 -1.990E-13 6.065E-14 2.043E-14
ETOT 10 8.4269227347962 -5.684E-14 4.454E-15 2.925E-16
ETOT 11 8.4269227347957 -4.832E-13 9.990E-17 5.282E-18
@ -537,7 +536,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI1o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -551,15 +549,15 @@ tolerances: {tolwfr: 1.00E-16, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.060937780217 -2.150E+02 2.235E+00 7.417E+03
ETOT 2 8.6172322623416 -8.444E+00 1.035E-01 1.288E+02
ETOT 2 8.6172322623415 -8.444E+00 1.035E-01 1.288E+02
ETOT 3 8.4273726354421 -1.899E-01 2.226E-03 4.027E-01
ETOT 4 8.4269261551035 -4.465E-04 7.150E-06 3.128E-03
ETOT 4 8.4269261551036 -4.465E-04 7.150E-06 3.128E-03
ETOT 5 8.4269226234772 -3.532E-06 5.178E-08 9.203E-06
ETOT 6 8.4269226177114 -5.766E-09 4.982E-10 5.411E-07
ETOT 7 8.4269226167985 -9.130E-10 9.613E-12 1.283E-07
ETOT 8 8.4269226165110 -2.875E-10 5.075E-13 7.413E-12
ETOT 9 8.4269226165112 1.990E-13 1.754E-14 1.628E-14
ETOT 10 8.4269226165107 -4.263E-13 8.869E-17 1.673E-16
ETOT 6 8.4269226177115 -5.766E-09 4.982E-10 5.411E-07
ETOT 7 8.4269226167986 -9.129E-10 9.613E-12 1.283E-07
ETOT 8 8.4269226165110 -2.876E-10 5.075E-13 7.413E-12
ETOT 9 8.4269226165112 2.558E-13 1.754E-14 1.628E-14
ETOT 10 8.4269226165106 -6.537E-13 8.869E-17 1.673E-16
At SCF step 10 max residual= 8.87E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
@ -596,7 +594,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI1o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -610,16 +607,16 @@ tolerances: {tolwfr: 1.00E-16, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.053687023816 -2.150E+02 2.235E+00 7.416E+03
ETOT 2 8.6167706347539 -8.437E+00 1.035E-01 1.285E+02
ETOT 2 8.6167706347538 -8.437E+00 1.035E-01 1.285E+02
ETOT 3 8.4273922012683 -1.894E-01 1.982E-03 4.039E-01
ETOT 4 8.4269452069852 -4.470E-04 5.776E-06 3.407E-03
ETOT 5 8.4269415481919 -3.659E-06 2.266E-07 2.370E-04
ETOT 6 8.4269411628452 -3.853E-07 2.973E-09 6.043E-05
ETOT 7 8.4269410271605 -1.357E-07 2.695E-10 5.727E-09
ETOT 8 8.4269410271546 -5.826E-12 1.163E-11 7.713E-12
ETOT 9 8.4269410271539 -7.390E-13 7.162E-14 1.841E-14
ETOT 10 8.4269410271538 -8.527E-14 5.118E-15 2.646E-16
ETOT 11 8.4269410271533 -4.832E-13 9.568E-17 3.222E-18
ETOT 6 8.4269411628453 -3.853E-07 2.973E-09 6.043E-05
ETOT 7 8.4269410271604 -1.357E-07 2.695E-10 5.727E-09
ETOT 8 8.4269410271546 -5.855E-12 1.163E-11 7.713E-12
ETOT 9 8.4269410271539 -6.253E-13 7.162E-14 1.841E-14
ETOT 10 8.4269410271539 -2.842E-14 5.118E-15 2.646E-16
ETOT 11 8.4269410271534 -5.116E-13 9.568E-17 3.222E-18
At SCF step 11 max residual= 9.57E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
@ -656,7 +653,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI1o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -671,15 +667,15 @@ tolerances: {tolwfr: 1.00E-16, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.053567021724 -2.150E+02 2.235E+00 7.415E+03
ETOT 2 8.6167448343386 -8.437E+00 1.034E-01 1.285E+02
ETOT 3 8.4273915445099 -1.894E-01 1.901E-03 4.036E-01
ETOT 4 8.4269450459275 -4.465E-04 5.790E-06 3.330E-03
ETOT 5 8.4269414244174 -3.622E-06 2.235E-07 1.801E-04
ETOT 3 8.4273915445097 -1.894E-01 1.901E-03 4.036E-01
ETOT 4 8.4269450459274 -4.465E-04 5.790E-06 3.330E-03
ETOT 5 8.4269414244175 -3.622E-06 2.235E-07 1.801E-04
ETOT 6 8.4269411673985 -2.570E-07 2.850E-09 6.025E-05
ETOT 7 8.4269410318415 -1.356E-07 2.600E-10 6.162E-09
ETOT 8 8.4269410318337 -7.788E-12 1.145E-11 8.124E-12
ETOT 9 8.4269410318330 -6.253E-13 6.785E-14 3.879E-14
ETOT 10 8.4269410318333 2.842E-13 4.911E-15 5.739E-16
ETOT 11 8.4269410318330 -3.411E-13 9.994E-17 7.775E-18
ETOT 8 8.4269410318336 -7.816E-12 1.145E-11 8.124E-12
ETOT 9 8.4269410318330 -5.969E-13 6.785E-14 3.879E-14
ETOT 10 8.4269410318333 2.274E-13 4.911E-15 5.739E-16
ETOT 11 8.4269410318330 -3.126E-13 9.994E-17 7.775E-18
At SCF step 11 max residual= 9.99E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
@ -716,7 +712,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI1o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -731,14 +726,14 @@ tolerances: {tolwfr: 1.00E-16, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.062666443010 -2.150E+02 2.235E+00 7.418E+03
ETOT 2 8.6173243912927 -8.445E+00 1.035E-01 1.289E+02
ETOT 3 8.4273900032748 -1.899E-01 2.226E-03 4.022E-01
ETOT 4 8.4269445128329 -4.455E-04 7.141E-06 3.130E-03
ETOT 5 8.4269409818874 -3.531E-06 5.245E-08 1.549E-05
ETOT 3 8.4273900032750 -1.899E-01 2.226E-03 4.022E-01
ETOT 4 8.4269445128328 -4.455E-04 7.141E-06 3.130E-03
ETOT 5 8.4269409818873 -3.531E-06 5.245E-08 1.549E-05
ETOT 6 8.4269409780397 -3.848E-09 5.706E-10 7.620E-06
ETOT 7 8.4269409608687 -1.717E-08 3.266E-11 2.747E-08
ETOT 8 8.4269409608127 -5.591E-11 6.393E-13 7.179E-12
ETOT 9 8.4269409608130 2.842E-13 4.012E-15 1.352E-14
ETOT 10 8.4269409608122 -8.527E-13 9.708E-17 1.408E-16
ETOT 8 8.4269409608128 -5.591E-11 6.393E-13 7.179E-12
ETOT 9 8.4269409608131 2.842E-13 4.012E-15 1.352E-14
ETOT 10 8.4269409608123 -7.958E-13 9.708E-17 1.408E-16
At SCF step 10 max residual= 9.71E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
@ -769,13 +764,13 @@ tolerances: {tolwfr: 1.00E-16, }
Components of second-order derivatives of the electronic energy, EIGR2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -3.4336382488E+00 0.0000000000E+00
1 1 2 1 -2.1312312219E+00 -1.8050772914E-10
1 1 3 1 -1.3024070255E+00 -6.8867280861E-10
2 1 1 1 -2.1312312219E+00 1.8050777771E-10
1 1 2 1 -2.1312312219E+00 -1.8050772604E-10
1 1 3 1 -1.3024070255E+00 -6.8867275068E-10
2 1 1 1 -2.1312312219E+00 1.8050776030E-10
2 1 2 1 -3.4336382481E+00 0.0000000000E+00
2 1 3 1 -1.3024070255E+00 -6.9463326596E-10
3 1 1 1 -1.3024070255E+00 6.8867278996E-10
3 1 2 1 -1.3024070255E+00 6.9463328485E-10
2 1 3 1 -1.3024070255E+00 -6.9463320586E-10
3 1 1 1 -1.3024070255E+00 6.8867275068E-10
3 1 2 1 -1.3024070255E+00 6.9463321820E-10
3 1 3 1 -2.6048140510E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
@ -1047,6 +1042,8 @@ P mk1mem 32
0.000000 0.000000
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
rfatpol 1 2
rfdir 1 1 1
rfphon1 0
@ -1175,10 +1172,10 @@ P mk1mem 32
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 34.3 wall= 34.5
- Proc. 0 individual time (sec): cpu= 43.4 wall= 43.8
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 82 COMMENTs to log file.
+Overall time at end (sec) : cpu= 34.3 wall= 34.5
.Delivered 0 WARNINGs and 17 COMMENTs to log file.
+Overall time at end (sec) : cpu= 43.4 wall= 43.8

229
tests/paral/Refs/t59_MPI10.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h54 )
.Starting date : Wed 4 May 2022.
- ( at 03h23 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI10/paral_t59_MPI10/t59.in
- output file -> t59_MPI10.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t59_MPI10/t59.abi
- output file -> t59_MPI10.abo
- root for input files -> t59_MPI10i
- root for output files -> t59_MPI10o
@ -34,7 +34,7 @@
- mband = 8 mffmem = 1 mkmem = 4
mpw = 210 nfft = 5832 nkpt = 32
================================================================================
P This job should need less than 2.171 Mbytes of memory.
P This job should need less than 2.340 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.822 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
@ -140,6 +140,8 @@ P mk1mem 4
0.000000 0.000000
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
rfatpol 1 2
rfdir 1 1 1
rfphon1 0
@ -208,8 +210,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -244,16 +246,16 @@ tolerances: {tolwfr: 1.00E-16, }
ETOT 5 -11.997097505143 -3.167E-07 1.736E-08 6.733E-06
ETOT 6 -11.997097512554 -7.411E-09 3.416E-10 8.580E-09
ETOT 7 -11.997097512560 -6.208E-12 1.737E-12 1.482E-11
ETOT 8 -11.997097512560 -1.954E-14 1.421E-14 8.353E-14
ETOT 9 -11.997097512560 3.553E-15 6.589E-16 1.836E-15
ETOT 10 -11.997097512560 -1.066E-14 9.724E-17 1.676E-17
ETOT 8 -11.997097512560 -1.599E-14 1.421E-14 8.353E-14
ETOT 9 -11.997097512560 0.000E+00 6.589E-16 1.836E-15
ETOT 10 -11.997097512560 -1.243E-14 9.724E-17 1.676E-17
At SCF step 10 max residual= 9.72E-17 < tolwfr= 1.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.07258951E-03 sigma(3 2)= -1.49903920E-11
sigma(2 2)= 2.07258951E-03 sigma(3 1)= 8.15461219E-12
sigma(3 3)= 2.07258951E-03 sigma(2 1)= 9.83349130E-11
sigma(1 1)= 2.07258951E-03 sigma(3 2)= -1.49903900E-11
sigma(2 2)= 2.07258951E-03 sigma(3 1)= 8.15461386E-12
sigma(3 3)= 2.07258951E-03 sigma(2 1)= 9.83349195E-11
--- !ResultsGS
@ -266,22 +268,22 @@ lattice_vectors:
lattice_lengths: [ 4.70226, 4.70226, 4.70226, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.3519906E+01
convergence: {deltae: -1.066E-14, res2: 1.676E-17, residm: 9.724E-17, diffor: null, }
convergence: {deltae: -1.243E-14, res2: 1.676E-17, residm: 9.724E-17, diffor: null, }
etotal : -1.19970975E+01
entropy : 0.00000000E+00
fermie : 5.06313249E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.07258951E-03, 9.83349130E-11, 8.15461219E-12, ]
- [ 9.83349130E-11, 2.07258951E-03, -1.49903920E-11, ]
- [ 8.15461219E-12, -1.49903920E-11, 2.07258951E-03, ]
- [ 2.07258951E-03, 9.83349195E-11, 8.15461386E-12, ]
- [ 9.83349195E-11, 2.07258951E-03, -1.49903900E-11, ]
- [ 8.15461386E-12, -1.49903900E-11, 2.07258951E-03, ]
pressure_GPa: -6.0978E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ -1.04580108E-09, 7.06032676E-10, 7.14595758E-09, ]
- [ 1.04580108E-09, -7.06032676E-10, -7.14595758E-09, ]
force_length_stats: {min: 7.25650686E-09, max: 7.25650686E-09, mean: 7.25650686E-09, }
- [ -1.04580058E-09, 7.06032251E-10, 7.14595750E-09, ]
- [ 1.04580058E-09, -7.06032251E-10, -7.14595750E-09, ]
force_length_stats: {min: 7.25650666E-09, max: 7.25650666E-09, mean: 7.25650666E-09, }
...
Integrated electronic density in atomic spheres:
@ -308,12 +310,12 @@ force_length_stats: {min: 7.25650686E-09, max: 7.25650686E-09, mean: 7.256
cartesian forces (hartree/bohr) at end:
1 -0.00000000104580 0.00000000070603 0.00000000714596
2 0.00000000104580 -0.00000000070603 -0.00000000714596
frms,max,avg= 4.1895462E-09 7.1459576E-09 2.605E-09 2.085E-10 2.723E-10 h/b
frms,max,avg= 4.1895461E-09 7.1459575E-09 2.605E-09 2.085E-10 2.723E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000005377725 0.00000003630566 0.00000036745988
2 0.00000005377725 -0.00000003630566 -0.00000036745988
frms,max,avg= 2.1543511E-07 3.6745988E-07 1.339E-07 1.072E-08 1.400E-08 e/A
1 -0.00000005377722 0.00000003630564 0.00000036745988
2 0.00000005377722 -0.00000003630564 -0.00000036745988
frms,max,avg= 2.1543510E-07 3.6745988E-07 1.339E-07 1.072E-08 1.400E-08 e/A
length scales= 6.650000000000 6.650000000000 6.650000000000 bohr
= 3.519028437123 3.519028437123 3.519028437123 angstroms
prteigrs : about to open file t59_MPI10o_DS1_EIG
@ -334,7 +336,7 @@ force_length_stats: {min: 7.25650686E-09, max: 7.25650686E-09, mean: 7.256
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.30871582775991E+00
hartree : 9.29894811745752E-01
hartree : 9.29894811745751E-01
xc : -4.36094142426829E+00
Ewald energy : -1.29607170986871E+01
psp_core : 2.01502657305182E-01
@ -347,14 +349,14 @@ band_energy : 1.24428410472337E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.07258951E-03 sigma(3 2)= -1.49903920E-11
sigma(2 2)= 2.07258951E-03 sigma(3 1)= 8.15461219E-12
sigma(3 3)= 2.07258951E-03 sigma(2 1)= 9.83349130E-11
sigma(1 1)= 2.07258951E-03 sigma(3 2)= -1.49903900E-11
sigma(2 2)= 2.07258951E-03 sigma(3 1)= 8.15461386E-12
sigma(3 3)= 2.07258951E-03 sigma(2 1)= 9.83349195E-11
-Cartesian components of stress tensor (GPa) [Pressure= -6.0978E+01 GPa]
- sigma(1 1)= 6.09776785E+01 sigma(3 2)= -4.41032484E-07
- sigma(2 2)= 6.09776785E+01 sigma(3 1)= 2.39916933E-07
- sigma(3 3)= 6.09776785E+01 sigma(2 1)= 2.89311254E-06
- sigma(1 1)= 6.09776785E+01 sigma(3 2)= -4.41032425E-07
- sigma(2 2)= 6.09776785E+01 sigma(3 1)= 2.39916983E-07
- sigma(3 3)= 6.09776785E+01 sigma(2 1)= 2.89311273E-06
================================================================================
== DATASET 2 ==================================================================
@ -395,7 +397,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI10o_DS1_WFK
==> initialize data related to q vector <==
@ -417,7 +418,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI10o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -430,17 +430,17 @@ tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.054333208615 -2.150E+02 2.235E+00 7.416E+03
ETOT 2 8.6167804192865 -8.438E+00 1.035E-01 1.285E+02
ETOT 3 8.4273745134734 -1.894E-01 1.982E-03 4.041E-01
ETOT 4 8.4269278323676 -4.467E-04 5.851E-06 3.787E-03
ETOT 5 8.4269239895795 -3.843E-06 2.285E-07 5.354E-04
ETOT 6 8.4269229016946 -1.088E-06 3.516E-09 4.862E-05
ETOT 7 8.4269227937202 -1.080E-07 2.464E-10 4.707E-09
ETOT 8 8.4269227937165 -3.695E-12 1.036E-11 7.350E-12
ETOT 9 8.4269227937164 -1.421E-13 9.150E-14 2.682E-14
ETOT 10 8.4269227937162 -1.421E-13 5.195E-15 4.006E-16
ETOT 11 8.4269227937160 -1.705E-13 9.676E-17 6.843E-18
-ETOT 1 17.054333221138 -2.150E+02 2.235E+00 7.416E+03
ETOT 2 8.6167804201936 -8.438E+00 1.035E-01 1.285E+02
ETOT 3 8.4273745134770 -1.894E-01 1.982E-03 4.041E-01
ETOT 4 8.4269278323677 -4.467E-04 5.851E-06 3.787E-03
ETOT 5 8.4269239895799 -3.843E-06 2.285E-07 5.354E-04
ETOT 6 8.4269229016945 -1.088E-06 3.516E-09 4.862E-05
ETOT 7 8.4269227937203 -1.080E-07 2.464E-10 4.707E-09
ETOT 8 8.4269227937165 -3.865E-12 1.036E-11 7.350E-12
ETOT 9 8.4269227937165 5.684E-14 9.150E-14 2.682E-14
ETOT 10 8.4269227937161 -3.979E-13 5.195E-15 4.006E-16
ETOT 11 8.4269227937159 -1.705E-13 9.676E-17 6.843E-18
At SCF step 11 max residual= 9.68E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
@ -477,7 +477,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI10o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -490,24 +489,24 @@ tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.052935205249 -2.150E+02 2.235E+00 7.415E+03
ETOT 2 8.6167036922576 -8.436E+00 1.034E-01 1.285E+02
ETOT 3 8.4273732731183 -1.893E-01 1.901E-03 4.036E-01
ETOT 4 8.4269265283595 -4.467E-04 5.741E-06 3.233E-03
ETOT 5 8.4269229505705 -3.578E-06 2.228E-07 1.018E-04
ETOT 6 8.4269228533219 -9.725E-08 2.554E-09 5.253E-05
ETOT 7 8.4269227348061 -1.185E-07 2.119E-10 7.359E-09
ETOT 8 8.4269227347969 -9.209E-12 1.017E-11 8.058E-12
ETOT 9 8.4269227347966 -2.842E-13 6.065E-14 2.043E-14
ETOT 10 8.4269227347963 -3.411E-13 4.455E-15 2.925E-16
ETOT 11 8.4269227347960 -2.274E-13 9.990E-17 5.282E-18
-ETOT 1 17.052935190015 -2.150E+02 2.235E+00 7.415E+03
ETOT 2 8.6167036912553 -8.436E+00 1.034E-01 1.285E+02
ETOT 3 8.4273732731110 -1.893E-01 1.901E-03 4.036E-01
ETOT 4 8.4269265283600 -4.467E-04 5.741E-06 3.233E-03
ETOT 5 8.4269229505718 -3.578E-06 2.228E-07 1.018E-04
ETOT 6 8.4269228533224 -9.725E-08 2.554E-09 5.253E-05
ETOT 7 8.4269227348064 -1.185E-07 2.119E-10 7.359E-09
ETOT 8 8.4269227347965 -9.891E-12 1.017E-11 8.058E-12
ETOT 9 8.4269227347964 -1.137E-13 6.065E-14 2.043E-14
ETOT 10 8.4269227347963 -1.705E-13 4.455E-15 2.925E-16
ETOT 11 8.4269227347960 -2.842E-13 9.990E-17 5.282E-18
At SCF step 11 max residual= 9.99E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.577E-18; max= 99.905E-18
Mean square residual over all n,k,spin= 42.576E-18; max= 99.905E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
@ -537,7 +536,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI10o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -550,23 +548,23 @@ tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.060937774360 -2.150E+02 2.235E+00 7.417E+03
ETOT 2 8.6172322619483 -8.444E+00 1.035E-01 1.288E+02
ETOT 3 8.4273726354441 -1.899E-01 2.226E-03 4.027E-01
ETOT 4 8.4269261551033 -4.465E-04 7.150E-06 3.128E-03
ETOT 5 8.4269226234772 -3.532E-06 5.178E-08 9.203E-06
ETOT 6 8.4269226177112 -5.766E-09 4.982E-10 5.411E-07
ETOT 7 8.4269226167988 -9.124E-10 9.613E-12 1.283E-07
ETOT 8 8.4269226165112 -2.876E-10 5.075E-13 7.413E-12
ETOT 9 8.4269226165111 -1.705E-13 1.754E-14 1.628E-14
ETOT 10 8.4269226165110 -8.527E-14 8.868E-17 1.673E-16
-ETOT 1 17.060937778039 -2.150E+02 2.235E+00 7.417E+03
ETOT 2 8.6172322622478 -8.444E+00 1.035E-01 1.288E+02
ETOT 3 8.4273726354427 -1.899E-01 2.226E-03 4.027E-01
ETOT 4 8.4269261551029 -4.465E-04 7.150E-06 3.128E-03
ETOT 5 8.4269226234768 -3.532E-06 5.178E-08 9.203E-06
ETOT 6 8.4269226177109 -5.766E-09 4.982E-10 5.411E-07
ETOT 7 8.4269226167985 -9.123E-10 9.613E-12 1.283E-07
ETOT 8 8.4269226165108 -2.878E-10 5.075E-13 7.413E-12
ETOT 9 8.4269226165110 2.842E-13 1.754E-14 1.628E-14
ETOT 10 8.4269226165109 -1.421E-13 8.870E-17 1.673E-16
At SCF step 10 max residual= 8.87E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.148E-18; max= 88.685E-18
Mean square residual over all n,k,spin= 37.148E-18; max= 88.701E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
@ -596,7 +594,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI10o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -609,24 +606,24 @@ tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.053687006692 -2.150E+02 2.235E+00 7.416E+03
ETOT 2 8.6167706336393 -8.437E+00 1.035E-01 1.285E+02
ETOT 3 8.4273922012627 -1.894E-01 1.982E-03 4.039E-01
ETOT 4 8.4269452069863 -4.470E-04 5.776E-06 3.407E-03
ETOT 5 8.4269415481936 -3.659E-06 2.266E-07 2.370E-04
ETOT 6 8.4269411628458 -3.853E-07 2.973E-09 6.043E-05
ETOT 7 8.4269410271605 -1.357E-07 2.695E-10 5.727E-09
ETOT 8 8.4269410271545 -5.969E-12 1.163E-11 7.713E-12
ETOT 9 8.4269410271539 -5.969E-13 7.162E-14 1.841E-14
ETOT 10 8.4269410271539 0.000E+00 5.118E-15 2.646E-16
ETOT 11 8.4269410271534 -5.684E-13 9.568E-17 3.222E-18
-ETOT 1 17.053687019164 -2.150E+02 2.235E+00 7.416E+03
ETOT 2 8.6167706345200 -8.437E+00 1.035E-01 1.285E+02
ETOT 3 8.4273922012645 -1.894E-01 1.982E-03 4.039E-01
ETOT 4 8.4269452069842 -4.470E-04 5.776E-06 3.407E-03
ETOT 5 8.4269415481927 -3.659E-06 2.266E-07 2.370E-04
ETOT 6 8.4269411628456 -3.853E-07 2.973E-09 6.043E-05
ETOT 7 8.4269410271608 -1.357E-07 2.695E-10 5.727E-09
ETOT 8 8.4269410271547 -6.054E-12 1.163E-11 7.713E-12
ETOT 9 8.4269410271538 -9.095E-13 7.162E-14 1.841E-14
ETOT 10 8.4269410271538 2.842E-14 5.118E-15 2.646E-16
ETOT 11 8.4269410271534 -3.979E-13 9.568E-17 3.222E-18
At SCF step 11 max residual= 9.57E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.343E-18; max= 95.678E-18
Mean square residual over all n,k,spin= 38.343E-18; max= 95.679E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
@ -656,7 +653,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI10o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -669,17 +665,17 @@ tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.053567032005 -2.150E+02 2.235E+00 7.415E+03
ETOT 2 8.6167448350769 -8.437E+00 1.034E-01 1.285E+02
ETOT 3 8.4273915445217 -1.894E-01 1.901E-03 4.036E-01
ETOT 4 8.4269450459281 -4.465E-04 5.790E-06 3.330E-03
ETOT 5 8.4269414244182 -3.622E-06 2.235E-07 1.801E-04
ETOT 6 8.4269411673978 -2.570E-07 2.850E-09 6.025E-05
ETOT 7 8.4269410318415 -1.356E-07 2.600E-10 6.162E-09
ETOT 8 8.4269410318335 -8.015E-12 1.145E-11 8.124E-12
ETOT 9 8.4269410318333 -1.421E-13 6.785E-14 3.879E-14
ETOT 10 8.4269410318336 2.558E-13 4.911E-15 5.739E-16
ETOT 11 8.4269410318332 -3.411E-13 9.994E-17 7.775E-18
-ETOT 1 17.053567015640 -2.150E+02 2.235E+00 7.415E+03
ETOT 2 8.6167448339734 -8.437E+00 1.034E-01 1.285E+02
ETOT 3 8.4273915445127 -1.894E-01 1.901E-03 4.036E-01
ETOT 4 8.4269450459273 -4.465E-04 5.790E-06 3.330E-03
ETOT 5 8.4269414244176 -3.622E-06 2.235E-07 1.801E-04
ETOT 6 8.4269411673985 -2.570E-07 2.850E-09 6.025E-05
ETOT 7 8.4269410318418 -1.356E-07 2.600E-10 6.162E-09
ETOT 8 8.4269410318333 -8.470E-12 1.145E-11 8.124E-12
ETOT 9 8.4269410318332 -1.137E-13 6.785E-14 3.879E-14
ETOT 10 8.4269410318335 2.558E-13 4.911E-15 5.738E-16
ETOT 11 8.4269410318332 -3.126E-13 9.994E-17 7.774E-18
At SCF step 11 max residual= 9.99E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
@ -716,7 +712,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI10o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -729,16 +724,16 @@ tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.062666440214 -2.150E+02 2.235E+00 7.418E+03
ETOT 2 8.6173243911131 -8.445E+00 1.035E-01 1.289E+02
ETOT 3 8.4273900032748 -1.899E-01 2.226E-03 4.022E-01
ETOT 4 8.4269445128331 -4.455E-04 7.141E-06 3.130E-03
ETOT 5 8.4269409818873 -3.531E-06 5.245E-08 1.549E-05
ETOT 6 8.4269409780395 -3.848E-09 5.706E-10 7.620E-06
-ETOT 1 17.062666439639 -2.150E+02 2.235E+00 7.418E+03
ETOT 2 8.6173243911496 -8.445E+00 1.035E-01 1.289E+02
ETOT 3 8.4273900032765 -1.899E-01 2.226E-03 4.022E-01
ETOT 4 8.4269445128336 -4.455E-04 7.141E-06 3.130E-03
ETOT 5 8.4269409818869 -3.531E-06 5.245E-08 1.549E-05
ETOT 6 8.4269409780399 -3.847E-09 5.706E-10 7.620E-06
ETOT 7 8.4269409608684 -1.717E-08 3.266E-11 2.747E-08
ETOT 8 8.4269409608131 -5.528E-11 6.393E-13 7.179E-12
ETOT 9 8.4269409608129 -2.274E-13 4.000E-15 1.352E-14
ETOT 10 8.4269409608123 -5.969E-13 9.708E-17 1.408E-16
ETOT 8 8.4269409608129 -5.548E-11 6.393E-13 7.179E-12
ETOT 9 8.4269409608128 -5.684E-14 3.999E-15 1.352E-14
ETOT 10 8.4269409608123 -5.684E-13 9.708E-17 1.408E-16
At SCF step 10 max residual= 9.71E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
@ -769,13 +764,13 @@ tolerances: {tolwfr: 1.00E-16, }
Components of second-order derivatives of the electronic energy, EIGR2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -3.4336382488E+00 0.0000000000E+00
1 1 2 1 -2.1312312219E+00 -1.8050745171E-10
1 1 3 1 -1.3024070255E+00 -6.8867313047E-10
2 1 1 1 -2.1312312219E+00 1.8050752043E-10
1 1 2 1 -2.1312312219E+00 -1.8050803233E-10
1 1 3 1 -1.3024070255E+00 -6.8867373053E-10
2 1 1 1 -2.1312312219E+00 1.8050808394E-10
2 1 2 1 -3.4336382481E+00 0.0000000000E+00
2 1 3 1 -1.3024070255E+00 -6.9463334733E-10
3 1 1 1 -1.3024070255E+00 6.8867317167E-10
3 1 2 1 -1.3024070255E+00 6.9463336400E-10
2 1 3 1 -1.3024070255E+00 -6.9463420109E-10
3 1 1 1 -1.3024070255E+00 6.8867376349E-10
3 1 2 1 -1.3024070255E+00 6.9463423776E-10
3 1 3 1 -2.6048140510E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
@ -978,8 +973,8 @@ tolerances: {tolwfr: 1.00E-16, }
enunit 2
etotal1 -1.1997097513E+01
etotal2 8.4269409608E+00
fcart1 -1.0458010824E-09 7.0603267604E-10 7.1459575804E-09
1.0458010824E-09 -7.0603267604E-10 -7.1459575804E-09
fcart1 -1.0458005807E-09 7.0603225112E-10 7.1459574977E-09
1.0458005807E-09 -7.0603225112E-10 -7.1459574977E-09
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 312
@ -1047,6 +1042,8 @@ P mk1mem 4
0.000000 0.000000
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
rfatpol 1 2
rfdir 1 1 1
rfphon1 0
@ -1058,7 +1055,7 @@ P mk1mem 4
smdelta2 1
spgroup 1
strten1 2.0725895147E-03 2.0725895134E-03 2.0725895147E-03
-1.4990391951E-11 8.1546121888E-12 9.8334912971E-11
-1.4990389974E-11 8.1546138625E-12 9.8334919536E-11
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
tolwfr 1.00000000E-16
@ -1175,10 +1172,10 @@ P mk1mem 4
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 5.2 wall= 5.2
- Proc. 0 individual time (sec): cpu= 5.4 wall= 5.5
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 11 COMMENTs to log file.
+Overall time at end (sec) : cpu= 51.6 wall= 51.7
+Overall time at end (sec) : cpu= 54.3 wall= 54.6

133
tests/paral/Refs/t59_MPI2.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h44 )
.Starting date : Wed 4 May 2022.
- ( at 01h44 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI2/paral_t59_MPI2/t59.in
- output file -> t59_MPI2.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t59_MPI2/t59.abi
- output file -> t59_MPI2.abo
- root for input files -> t59_MPI2i
- root for output files -> t59_MPI2o
@ -34,7 +34,7 @@
- mband = 8 mffmem = 1 mkmem = 16
mpw = 210 nfft = 5832 nkpt = 32
================================================================================
P This job should need less than 2.508 Mbytes of memory.
P This job should need less than 2.676 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.822 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
@ -140,6 +140,8 @@ P mk1mem 16
0.000000 0.000000
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
rfatpol 1 2
rfdir 1 1 1
rfphon1 0
@ -208,8 +210,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -395,7 +397,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI2o_DS1_WFK
==> initialize data related to q vector <==
@ -417,7 +418,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI2o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -431,16 +431,16 @@ tolerances: {tolwfr: 1.00E-16, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.054333219751 -2.150E+02 2.235E+00 7.416E+03
ETOT 2 8.6167804200858 -8.438E+00 1.035E-01 1.285E+02
ETOT 3 8.4273745134778 -1.894E-01 1.982E-03 4.041E-01
ETOT 2 8.6167804200860 -8.438E+00 1.035E-01 1.285E+02
ETOT 3 8.4273745134777 -1.894E-01 1.982E-03 4.041E-01
ETOT 4 8.4269278323702 -4.467E-04 5.851E-06 3.787E-03
ETOT 5 8.4269239895816 -3.843E-06 2.285E-07 5.354E-04
ETOT 5 8.4269239895815 -3.843E-06 2.285E-07 5.354E-04
ETOT 6 8.4269229016944 -1.088E-06 3.516E-09 4.862E-05
ETOT 7 8.4269227937203 -1.080E-07 2.464E-10 4.707E-09
ETOT 8 8.4269227937164 -3.865E-12 1.036E-11 7.350E-12
ETOT 9 8.4269227937165 5.684E-14 9.150E-14 2.682E-14
ETOT 10 8.4269227937160 -4.547E-13 5.195E-15 4.006E-16
ETOT 11 8.4269227937161 2.842E-14 9.676E-17 6.843E-18
ETOT 7 8.4269227937202 -1.080E-07 2.464E-10 4.707E-09
ETOT 8 8.4269227937167 -3.610E-12 1.036E-11 7.350E-12
ETOT 9 8.4269227937162 -4.263E-13 9.150E-14 2.682E-14
ETOT 10 8.4269227937160 -1.705E-13 5.195E-15 4.006E-16
ETOT 11 8.4269227937159 -1.137E-13 9.676E-17 6.843E-18
At SCF step 11 max residual= 9.68E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
@ -477,7 +477,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI2o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -491,16 +490,16 @@ tolerances: {tolwfr: 1.00E-16, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.052935191632 -2.150E+02 2.235E+00 7.415E+03
ETOT 2 8.6167036913936 -8.436E+00 1.034E-01 1.285E+02
ETOT 3 8.4273732731125 -1.893E-01 1.901E-03 4.036E-01
ETOT 4 8.4269265283593 -4.467E-04 5.741E-06 3.233E-03
ETOT 2 8.6167036913933 -8.436E+00 1.034E-01 1.285E+02
ETOT 3 8.4273732731126 -1.893E-01 1.901E-03 4.036E-01
ETOT 4 8.4269265283594 -4.467E-04 5.741E-06 3.233E-03
ETOT 5 8.4269229505713 -3.578E-06 2.228E-07 1.018E-04
ETOT 6 8.4269228533220 -9.725E-08 2.554E-09 5.253E-05
ETOT 7 8.4269227348063 -1.185E-07 2.119E-10 7.359E-09
ETOT 8 8.4269227347965 -9.834E-12 1.017E-11 8.058E-12
ETOT 7 8.4269227348061 -1.185E-07 2.119E-10 7.359E-09
ETOT 8 8.4269227347965 -9.578E-12 1.017E-11 8.058E-12
ETOT 9 8.4269227347964 -1.137E-13 6.065E-14 2.043E-14
ETOT 10 8.4269227347960 -3.695E-13 4.455E-15 2.925E-16
ETOT 11 8.4269227347958 -2.274E-13 9.990E-17 5.282E-18
ETOT 10 8.4269227347962 -1.990E-13 4.455E-15 2.925E-16
ETOT 11 8.4269227347960 -2.558E-13 9.990E-17 5.282E-18
At SCF step 11 max residual= 9.99E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
@ -537,7 +536,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI2o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -551,15 +549,15 @@ tolerances: {tolwfr: 1.00E-16, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.060937774316 -2.150E+02 2.235E+00 7.417E+03
ETOT 2 8.6172322620034 -8.444E+00 1.035E-01 1.288E+02
ETOT 3 8.4273726354434 -1.899E-01 2.226E-03 4.027E-01
ETOT 4 8.4269261551037 -4.465E-04 7.150E-06 3.128E-03
ETOT 2 8.6172322620035 -8.444E+00 1.035E-01 1.288E+02
ETOT 3 8.4273726354435 -1.899E-01 2.226E-03 4.027E-01
ETOT 4 8.4269261551038 -4.465E-04 7.150E-06 3.128E-03
ETOT 5 8.4269226234767 -3.532E-06 5.178E-08 9.203E-06
ETOT 6 8.4269226177115 -5.765E-09 4.982E-10 5.411E-07
ETOT 7 8.4269226167991 -9.124E-10 9.613E-12 1.283E-07
ETOT 8 8.4269226165110 -2.881E-10 5.075E-13 7.413E-12
ETOT 9 8.4269226165110 5.684E-14 1.754E-14 1.628E-14
ETOT 10 8.4269226165108 -2.558E-13 8.869E-17 1.673E-16
ETOT 8 8.4269226165111 -2.880E-10 5.075E-13 7.413E-12
ETOT 9 8.4269226165109 -1.990E-13 1.754E-14 1.628E-14
ETOT 10 8.4269226165110 8.527E-14 8.869E-17 1.673E-16
At SCF step 10 max residual= 8.87E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
@ -596,7 +594,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI2o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -610,16 +607,16 @@ tolerances: {tolwfr: 1.00E-16, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.053687016046 -2.150E+02 2.235E+00 7.416E+03
ETOT 2 8.6167706342976 -8.437E+00 1.035E-01 1.285E+02
ETOT 2 8.6167706342977 -8.437E+00 1.035E-01 1.285E+02
ETOT 3 8.4273922012617 -1.894E-01 1.982E-03 4.039E-01
ETOT 4 8.4269452069831 -4.470E-04 5.776E-06 3.407E-03
ETOT 5 8.4269415481904 -3.659E-06 2.266E-07 2.370E-04
ETOT 6 8.4269411628456 -3.853E-07 2.973E-09 6.043E-05
ETOT 4 8.4269452069832 -4.470E-04 5.776E-06 3.407E-03
ETOT 5 8.4269415481906 -3.659E-06 2.266E-07 2.370E-04
ETOT 6 8.4269411628457 -3.853E-07 2.973E-09 6.043E-05
ETOT 7 8.4269410271602 -1.357E-07 2.695E-10 5.727E-09
ETOT 8 8.4269410271549 -5.286E-12 1.163E-11 7.713E-12
ETOT 9 8.4269410271540 -8.527E-13 7.162E-14 1.841E-14
ETOT 10 8.4269410271539 -1.137E-13 5.118E-15 2.646E-16
ETOT 11 8.4269410271533 -5.684E-13 9.568E-17 3.222E-18
ETOT 8 8.4269410271548 -5.315E-12 1.163E-11 7.713E-12
ETOT 9 8.4269410271539 -9.379E-13 7.162E-14 1.841E-14
ETOT 10 8.4269410271538 -8.527E-14 5.118E-15 2.646E-16
ETOT 11 8.4269410271532 -5.684E-13 9.568E-17 3.222E-18
At SCF step 11 max residual= 9.57E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
@ -656,7 +653,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI2o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -670,16 +666,16 @@ tolerances: {tolwfr: 1.00E-16, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.053567021440 -2.150E+02 2.235E+00 7.415E+03
ETOT 2 8.6167448343807 -8.437E+00 1.034E-01 1.285E+02
ETOT 3 8.4273915445144 -1.894E-01 1.901E-03 4.036E-01
ETOT 2 8.6167448343806 -8.437E+00 1.034E-01 1.285E+02
ETOT 3 8.4273915445145 -1.894E-01 1.901E-03 4.036E-01
ETOT 4 8.4269450459289 -4.465E-04 5.790E-06 3.330E-03
ETOT 5 8.4269414244183 -3.622E-06 2.235E-07 1.801E-04
ETOT 6 8.4269411673983 -2.570E-07 2.850E-09 6.025E-05
ETOT 7 8.4269410318412 -1.356E-07 2.600E-10 6.162E-09
ETOT 8 8.4269410318336 -7.617E-12 1.145E-11 8.124E-12
ETOT 9 8.4269410318333 -2.842E-13 6.785E-14 3.879E-14
ETOT 10 8.4269410318337 3.979E-13 4.911E-15 5.739E-16
ETOT 11 8.4269410318332 -4.547E-13 9.994E-17 7.774E-18
ETOT 6 8.4269411673982 -2.570E-07 2.850E-09 6.025E-05
ETOT 7 8.4269410318413 -1.356E-07 2.600E-10 6.162E-09
ETOT 8 8.4269410318335 -7.731E-12 1.145E-11 8.124E-12
ETOT 9 8.4269410318333 -1.705E-13 6.785E-14 3.879E-14
ETOT 10 8.4269410318334 5.684E-14 4.911E-15 5.739E-16
ETOT 11 8.4269410318331 -3.126E-13 9.994E-17 7.775E-18
At SCF step 11 max residual= 9.99E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
@ -716,7 +712,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI2o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -730,15 +725,15 @@ tolerances: {tolwfr: 1.00E-16, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.062666438862 -2.150E+02 2.235E+00 7.418E+03
ETOT 2 8.6173243910850 -8.445E+00 1.035E-01 1.289E+02
ETOT 2 8.6173243910849 -8.445E+00 1.035E-01 1.289E+02
ETOT 3 8.4273900032755 -1.899E-01 2.226E-03 4.022E-01
ETOT 4 8.4269445128324 -4.455E-04 7.141E-06 3.130E-03
ETOT 5 8.4269409818868 -3.531E-06 5.245E-08 1.549E-05
ETOT 6 8.4269409780399 -3.847E-09 5.706E-10 7.620E-06
ETOT 7 8.4269409608683 -1.717E-08 3.266E-11 2.747E-08
ETOT 8 8.4269409608130 -5.531E-11 6.393E-13 7.179E-12
ETOT 9 8.4269409608129 -8.527E-14 4.010E-15 1.352E-14
ETOT 10 8.4269409608122 -6.537E-13 9.708E-17 1.408E-16
ETOT 4 8.4269445128326 -4.455E-04 7.141E-06 3.130E-03
ETOT 5 8.4269409818867 -3.531E-06 5.245E-08 1.549E-05
ETOT 6 8.4269409780398 -3.847E-09 5.706E-10 7.620E-06
ETOT 7 8.4269409608681 -1.717E-08 3.266E-11 2.747E-08
ETOT 8 8.4269409608128 -5.522E-11 6.393E-13 7.179E-12
ETOT 9 8.4269409608130 8.527E-14 4.010E-15 1.352E-14
ETOT 10 8.4269409608123 -6.537E-13 9.708E-17 1.408E-16
At SCF step 10 max residual= 9.71E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
@ -769,13 +764,13 @@ tolerances: {tolwfr: 1.00E-16, }
Components of second-order derivatives of the electronic energy, EIGR2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -3.4336382488E+00 0.0000000000E+00
1 1 2 1 -2.1312312219E+00 -1.8050762209E-10
1 1 3 1 -1.3024070255E+00 -6.8867239330E-10
2 1 1 1 -2.1312312219E+00 1.8050768088E-10
1 1 2 1 -2.1312312219E+00 -1.8050756240E-10
1 1 3 1 -1.3024070255E+00 -6.8867238252E-10
2 1 1 1 -2.1312312219E+00 1.8050762268E-10
2 1 2 1 -3.4336382481E+00 0.0000000000E+00
2 1 3 1 -1.3024070255E+00 -6.9463317296E-10
3 1 1 1 -1.3024070255E+00 6.8867242149E-10
3 1 2 1 -1.3024070255E+00 6.9463316709E-10
2 1 3 1 -1.3024070255E+00 -6.9463308007E-10
3 1 1 1 -1.3024070255E+00 6.8867241375E-10
3 1 2 1 -1.3024070255E+00 6.9463307313E-10
3 1 3 1 -2.6048140510E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
@ -1047,6 +1042,8 @@ P mk1mem 16
0.000000 0.000000
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
rfatpol 1 2
rfdir 1 1 1
rfphon1 0
@ -1175,10 +1172,10 @@ P mk1mem 16
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 27.6 wall= 67.6
- Proc. 0 individual time (sec): cpu= 27.2 wall= 140.5
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 11 COMMENTs to log file.
+Overall time at end (sec) : cpu= 54.6 wall= 135.0
+Overall time at end (sec) : cpu= 54.4 wall= 280.8

131
tests/paral/Refs/t59_MPI4.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h49 )
.Starting date : Wed 4 May 2022.
- ( at 01h50 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI4/paral_t59_MPI4/t59.in
- output file -> t59_MPI4.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t59_MPI4/t59.abi
- output file -> t59_MPI4.abo
- root for input files -> t59_MPI4i
- root for output files -> t59_MPI4o
@ -34,7 +34,7 @@
- mband = 8 mffmem = 1 mkmem = 8
mpw = 210 nfft = 5832 nkpt = 32
================================================================================
P This job should need less than 2.283 Mbytes of memory.
P This job should need less than 2.452 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.822 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
@ -140,6 +140,8 @@ P mk1mem 8
0.000000 0.000000
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
rfatpol 1 2
rfdir 1 1 1
rfphon1 0
@ -208,8 +210,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -395,7 +397,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI4o_DS1_WFK
==> initialize data related to q vector <==
@ -417,7 +418,6 @@ meta: {optdriver: 1, rfphon: 1, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -432,15 +432,15 @@ tolerances: {tolwfr: 1.00E-16, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.054333223288 -2.150E+02 2.235E+00 7.416E+03
ETOT 2 8.6167804201614 -8.438E+00 1.035E-01 1.285E+02
ETOT 3 8.4273745134754 -1.894E-01 1.983E-03 4.041E-01
ETOT 4 8.4269278323668 -4.467E-04 5.851E-06 3.787E-03
ETOT 5 8.4269239895783 -3.843E-06 2.285E-07 5.354E-04
ETOT 6 8.4269229016950 -1.088E-06 3.516E-09 4.862E-05
ETOT 3 8.4273745134753 -1.894E-01 1.983E-03 4.041E-01
ETOT 4 8.4269278323667 -4.467E-04 5.851E-06 3.787E-03
ETOT 5 8.4269239895782 -3.843E-06 2.285E-07 5.354E-04
ETOT 6 8.4269229016949 -1.088E-06 3.516E-09 4.862E-05
ETOT 7 8.4269227937202 -1.080E-07 2.464E-10 4.707E-09
ETOT 8 8.4269227937167 -3.524E-12 1.036E-11 7.350E-12
ETOT 9 8.4269227937166 -8.527E-14 9.150E-14 2.682E-14
ETOT 10 8.4269227937163 -3.126E-13 5.195E-15 4.006E-16
ETOT 11 8.4269227937160 -2.842E-13 9.676E-17 6.843E-18
ETOT 8 8.4269227937167 -3.553E-12 1.036E-11 7.350E-12
ETOT 9 8.4269227937165 -1.705E-13 9.150E-14 2.682E-14
ETOT 10 8.4269227937163 -2.274E-13 5.195E-15 4.006E-16
ETOT 11 8.4269227937159 -3.411E-13 9.676E-17 6.843E-18
At SCF step 11 max residual= 9.68E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
@ -477,7 +477,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -491,16 +490,16 @@ tolerances: {tolwfr: 1.00E-16, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.052935206291 -2.150E+02 2.235E+00 7.415E+03
ETOT 2 8.6167036922798 -8.436E+00 1.034E-01 1.285E+02
ETOT 3 8.4273732731145 -1.893E-01 1.901E-03 4.036E-01
ETOT 2 8.6167036922797 -8.436E+00 1.034E-01 1.285E+02
ETOT 3 8.4273732731144 -1.893E-01 1.901E-03 4.036E-01
ETOT 4 8.4269265283592 -4.467E-04 5.741E-06 3.233E-03
ETOT 5 8.4269229505712 -3.578E-06 2.228E-07 1.018E-04
ETOT 5 8.4269229505713 -3.578E-06 2.228E-07 1.018E-04
ETOT 6 8.4269228533215 -9.725E-08 2.554E-09 5.253E-05
ETOT 7 8.4269227348061 -1.185E-07 2.119E-10 7.359E-09
ETOT 8 8.4269227347965 -9.578E-12 1.017E-11 8.058E-12
ETOT 9 8.4269227347964 -8.527E-14 6.065E-14 2.043E-14
ETOT 10 8.4269227347962 -2.274E-13 4.454E-15 2.925E-16
ETOT 11 8.4269227347960 -2.274E-13 9.990E-17 5.282E-18
ETOT 8 8.4269227347966 -9.436E-12 1.017E-11 8.058E-12
ETOT 9 8.4269227347966 -5.684E-14 6.065E-14 2.043E-14
ETOT 10 8.4269227347963 -2.842E-13 4.454E-15 2.925E-16
ETOT 11 8.4269227347958 -4.547E-13 9.990E-17 5.282E-18
At SCF step 11 max residual= 9.99E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
@ -537,7 +536,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -551,15 +549,15 @@ tolerances: {tolwfr: 1.00E-16, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.060937785053 -2.150E+02 2.235E+00 7.417E+03
ETOT 2 8.6172322625678 -8.444E+00 1.035E-01 1.288E+02
ETOT 3 8.4273726354412 -1.899E-01 2.226E-03 4.027E-01
ETOT 4 8.4269261551034 -4.465E-04 7.150E-06 3.128E-03
ETOT 5 8.4269226234773 -3.532E-06 5.178E-08 9.203E-06
ETOT 2 8.6172322625679 -8.444E+00 1.035E-01 1.288E+02
ETOT 3 8.4273726354413 -1.899E-01 2.226E-03 4.027E-01
ETOT 4 8.4269261551032 -4.465E-04 7.150E-06 3.128E-03
ETOT 5 8.4269226234772 -3.532E-06 5.178E-08 9.203E-06
ETOT 6 8.4269226177109 -5.766E-09 4.982E-10 5.411E-07
ETOT 7 8.4269226167990 -9.119E-10 9.613E-12 1.283E-07
ETOT 8 8.4269226165111 -2.879E-10 5.075E-13 7.413E-12
ETOT 9 8.4269226165110 -8.527E-14 1.754E-14 1.628E-14
ETOT 10 8.4269226165109 -1.421E-13 8.871E-17 1.673E-16
ETOT 7 8.4269226167991 -9.118E-10 9.613E-12 1.283E-07
ETOT 8 8.4269226165111 -2.880E-10 5.075E-13 7.413E-12
ETOT 9 8.4269226165110 -5.684E-14 1.754E-14 1.628E-14
ETOT 10 8.4269226165109 -1.990E-13 8.871E-17 1.673E-16
At SCF step 10 max residual= 8.87E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
@ -596,7 +594,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -612,14 +609,14 @@ tolerances: {tolwfr: 1.00E-16, }
-ETOT 1 17.053687020151 -2.150E+02 2.235E+00 7.416E+03
ETOT 2 8.6167706344625 -8.437E+00 1.035E-01 1.285E+02
ETOT 3 8.4273922012640 -1.894E-01 1.982E-03 4.039E-01
ETOT 4 8.4269452069852 -4.470E-04 5.776E-06 3.407E-03
ETOT 5 8.4269415481917 -3.659E-06 2.266E-07 2.370E-04
ETOT 4 8.4269452069851 -4.470E-04 5.776E-06 3.407E-03
ETOT 5 8.4269415481919 -3.659E-06 2.266E-07 2.370E-04
ETOT 6 8.4269411628453 -3.853E-07 2.973E-09 6.043E-05
ETOT 7 8.4269410271609 -1.357E-07 2.695E-10 5.727E-09
ETOT 8 8.4269410271545 -6.310E-12 1.163E-11 7.713E-12
ETOT 9 8.4269410271539 -6.253E-13 7.162E-14 1.841E-14
ETOT 10 8.4269410271538 -1.421E-13 5.118E-15 2.646E-16
ETOT 11 8.4269410271535 -3.126E-13 9.568E-17 3.222E-18
ETOT 7 8.4269410271607 -1.357E-07 2.695E-10 5.727E-09
ETOT 8 8.4269410271545 -6.224E-12 1.163E-11 7.713E-12
ETOT 9 8.4269410271538 -6.537E-13 7.162E-14 1.841E-14
ETOT 10 8.4269410271537 -1.137E-13 5.118E-15 2.646E-16
ETOT 11 8.4269410271534 -3.126E-13 9.568E-17 3.222E-18
At SCF step 11 max residual= 9.57E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
@ -656,7 +653,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -671,15 +667,15 @@ tolerances: {tolwfr: 1.00E-16, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.053567029958 -2.150E+02 2.235E+00 7.415E+03
ETOT 2 8.6167448348765 -8.437E+00 1.034E-01 1.285E+02
ETOT 3 8.4273915445186 -1.894E-01 1.901E-03 4.036E-01
ETOT 4 8.4269450459283 -4.465E-04 5.790E-06 3.330E-03
ETOT 3 8.4273915445185 -1.894E-01 1.901E-03 4.036E-01
ETOT 4 8.4269450459282 -4.465E-04 5.790E-06 3.330E-03
ETOT 5 8.4269414244180 -3.622E-06 2.235E-07 1.801E-04
ETOT 6 8.4269411673987 -2.570E-07 2.850E-09 6.025E-05
ETOT 7 8.4269410318418 -1.356E-07 2.600E-10 6.162E-09
ETOT 8 8.4269410318336 -8.214E-12 1.145E-11 8.124E-12
ETOT 9 8.4269410318333 -2.842E-13 6.785E-14 3.879E-14
ETOT 10 8.4269410318335 1.990E-13 4.911E-15 5.738E-16
ETOT 11 8.4269410318331 -3.979E-13 9.994E-17 7.775E-18
ETOT 8 8.4269410318335 -8.299E-12 1.145E-11 8.124E-12
ETOT 9 8.4269410318333 -1.990E-13 6.785E-14 3.879E-14
ETOT 10 8.4269410318336 2.842E-13 4.911E-15 5.738E-16
ETOT 11 8.4269410318331 -5.400E-13 9.994E-17 7.775E-18
At SCF step 11 max residual= 9.99E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
@ -716,7 +712,6 @@ tolerances: {tolwfr: 1.00E-16, }
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t59_MPI4o_DS1_WFK
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
@ -731,14 +726,14 @@ tolerances: {tolwfr: 1.00E-16, }
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.062666446119 -2.150E+02 2.235E+00 7.418E+03
ETOT 2 8.6173243914333 -8.445E+00 1.035E-01 1.289E+02
ETOT 3 8.4273900032743 -1.899E-01 2.226E-03 4.022E-01
ETOT 4 8.4269445128337 -4.455E-04 7.141E-06 3.130E-03
ETOT 5 8.4269409818871 -3.531E-06 5.245E-08 1.549E-05
ETOT 6 8.4269409780397 -3.847E-09 5.706E-10 7.620E-06
ETOT 7 8.4269409608689 -1.717E-08 3.266E-11 2.747E-08
ETOT 8 8.4269409608130 -5.588E-11 6.393E-13 7.179E-12
ETOT 9 8.4269409608128 -1.705E-13 4.014E-15 1.352E-14
ETOT 10 8.4269409608122 -6.253E-13 9.708E-17 1.408E-16
ETOT 3 8.4273900032744 -1.899E-01 2.226E-03 4.022E-01
ETOT 4 8.4269445128336 -4.455E-04 7.141E-06 3.130E-03
ETOT 5 8.4269409818872 -3.531E-06 5.245E-08 1.549E-05
ETOT 6 8.4269409780397 -3.848E-09 5.706E-10 7.620E-06
ETOT 7 8.4269409608688 -1.717E-08 3.266E-11 2.747E-08
ETOT 8 8.4269409608131 -5.571E-11 6.393E-13 7.179E-12
ETOT 9 8.4269409608129 -1.990E-13 4.014E-15 1.352E-14
ETOT 10 8.4269409608122 -6.537E-13 9.708E-17 1.408E-16
At SCF step 10 max residual= 9.71E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
@ -769,13 +764,13 @@ tolerances: {tolwfr: 1.00E-16, }
Components of second-order derivatives of the electronic energy, EIGR2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -3.4336382488E+00 0.0000000000E+00
1 1 2 1 -2.1312312219E+00 -1.8050732898E-10
1 1 3 1 -1.3024070255E+00 -6.8867269421E-10
2 1 1 1 -2.1312312219E+00 1.8050733418E-10
1 1 2 1 -2.1312312219E+00 -1.8050753227E-10
1 1 3 1 -1.3024070255E+00 -6.8867299209E-10
2 1 1 1 -2.1312312219E+00 1.8050757738E-10
2 1 2 1 -3.4336382481E+00 0.0000000000E+00
2 1 3 1 -1.3024070255E+00 -6.9463322290E-10
3 1 1 1 -1.3024070255E+00 6.8867267363E-10
3 1 2 1 -1.3024070255E+00 6.9463323051E-10
2 1 3 1 -1.3024070255E+00 -6.9463337037E-10
3 1 1 1 -1.3024070255E+00 6.8867301984E-10
3 1 2 1 -1.3024070255E+00 6.9463336103E-10
3 1 3 1 -2.6048140510E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
@ -1047,6 +1042,8 @@ P mk1mem 8
0.000000 0.000000
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
rfatpol 1 2
rfdir 1 1 1
rfphon1 0
@ -1175,10 +1172,10 @@ P mk1mem 8
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 9.6 wall= 9.7
- Proc. 0 individual time (sec): cpu= 12.3 wall= 12.5
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 11 COMMENTs to log file.
+Overall time at end (sec) : cpu= 38.6 wall= 38.8
+Overall time at end (sec) : cpu= 49.4 wall= 49.7

42
tests/paral/Refs/t60_MPI1.abo
View File

@ -1,5 +1,5 @@
.Version 9.7.2 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,10 +14,10 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Thu 10 Feb 2022.
- ( at 14h07 )
.Starting date : Wed 4 May 2022.
- ( at 01h21 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/TestBot_MPI1/paral_t60_MPI1/t60.abi
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t60_MPI1/t60.abi
- output file -> t60_MPI1.abo
- root for input files -> t60_MPI1i
- root for output files -> t60_MPI1o
@ -295,6 +295,15 @@ P mk1mem 8
optdriver31 0
optdriver32 0
optdriver33 1
prtpot11 0
prtpot12 0
prtpot13 1
prtpot21 0
prtpot22 0
prtpot23 1
prtpot31 0
prtpot32 0
prtpot33 1
qpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt13 0.00000000E+00 0.00000000E+00 0.00000000E+00
@ -389,8 +398,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09552
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -1508,8 +1517,8 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 10.000 => boxcut(ratio)= 1.93885
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -2077,8 +2086,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09552
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -3006,6 +3015,15 @@ P mk1mem 8
optdriver31 0
optdriver32 0
optdriver33 1
prtpot11 0
prtpot12 0
prtpot13 1
prtpot21 0
prtpot22 0
prtpot23 1
prtpot31 0
prtpot32 0
prtpot33 1
qpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt13 0.00000000E+00 0.00000000E+00 0.00000000E+00
@ -3161,10 +3179,10 @@ P mk1mem 8
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 8.2 wall= 8.7
- Proc. 0 individual time (sec): cpu= 10.0 wall= 10.6
================================================================================
Calculation completed.
.Delivered 13 WARNINGs and 27 COMMENTs to log file.
+Overall time at end (sec) : cpu= 8.2 wall= 8.7
+Overall time at end (sec) : cpu= 10.0 wall= 10.6

42
tests/paral/Refs/t60_MPI2.abo
View File

@ -1,5 +1,5 @@
.Version 9.7.2 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,10 +14,10 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Thu 10 Feb 2022.
- ( at 17h01 )
.Starting date : Wed 4 May 2022.
- ( at 01h44 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/TestBot_MPI2/paral_t60_MPI2/t60.abi
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t60_MPI2/t60.abi
- output file -> t60_MPI2.abo
- root for input files -> t60_MPI2i
- root for output files -> t60_MPI2o
@ -295,6 +295,15 @@ P mk1mem 4
optdriver31 0
optdriver32 0
optdriver33 1
prtpot11 0
prtpot12 0
prtpot13 1
prtpot21 0
prtpot22 0
prtpot23 1
prtpot31 0
prtpot32 0
prtpot33 1
qpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt13 0.00000000E+00 0.00000000E+00 0.00000000E+00
@ -389,8 +398,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09552
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -1508,8 +1517,8 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 10.000 => boxcut(ratio)= 1.93885
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -2077,8 +2086,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09552
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -3006,6 +3015,15 @@ P mk1mem 4
optdriver31 0
optdriver32 0
optdriver33 1
prtpot11 0
prtpot12 0
prtpot13 1
prtpot21 0
prtpot22 0
prtpot23 1
prtpot31 0
prtpot32 0
prtpot33 1
qpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt13 0.00000000E+00 0.00000000E+00 0.00000000E+00
@ -3161,10 +3179,10 @@ P mk1mem 4
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 14.0 wall= 37.4
- Proc. 0 individual time (sec): cpu= 13.6 wall= 82.1
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 28.5 wall= 74.1
+Overall time at end (sec) : cpu= 27.2 wall= 163.6

42
tests/paral/Refs/t60_MPI4.abo
View File

@ -1,5 +1,5 @@
.Version 9.7.2 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,10 +14,10 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Thu 10 Feb 2022.
- ( at 17h12 )
.Starting date : Wed 4 May 2022.
- ( at 01h50 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/TestBot_MPI4/paral_t60_MPI4/t60.abi
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Test_suite/paral_t60_MPI4/t60.abi
- output file -> t60_MPI4.abo
- root for input files -> t60_MPI4i
- root for output files -> t60_MPI4o
@ -295,6 +295,15 @@ P mk1mem 2
optdriver31 0
optdriver32 0
optdriver33 1
prtpot11 0
prtpot12 0
prtpot13 1
prtpot21 0
prtpot22 0
prtpot23 1
prtpot31 0
prtpot32 0
prtpot33 1
qpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt13 0.00000000E+00 0.00000000E+00 0.00000000E+00
@ -389,8 +398,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09552
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -1508,8 +1517,8 @@ meta: {optdriver: 1, rfphon: 1, }
ecut(hartree)= 10.000 => boxcut(ratio)= 1.93885
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -2077,8 +2086,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09552
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/gmatteo_develop/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -3006,6 +3015,15 @@ P mk1mem 2
optdriver31 0
optdriver32 0
optdriver33 1
prtpot11 0
prtpot12 0
prtpot13 1
prtpot21 0
prtpot22 0
prtpot23 1
prtpot31 0
prtpot32 0
prtpot33 1
qpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt13 0.00000000E+00 0.00000000E+00 0.00000000E+00
@ -3161,10 +3179,10 @@ P mk1mem 2
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 5.2 wall= 5.6
- Proc. 0 individual time (sec): cpu= 4.6 wall= 5.1
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 21.6 wall= 22.1
+Overall time at end (sec) : cpu= 19.3 wall= 19.9

1115
tests/paral/Refs/t95_MPI1.abo
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File diff suppressed because it is too large Load Diff

508
tests/paral/Refs/t95_MPI1o_DS3_DDB
View File

@ -109,366 +109,366 @@
2nd derivatives (non-stat.) - # elements : 363
qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
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1 1 2 1 -0.29587166975527D+01 0.00000000000000D+00
1 1 1 1 0.59174333951060D+01 0.00000000000000D+00
1 1 2 1 -0.29587166975530D+01 0.00000000000000D+00
1 1 3 1 -0.53739319971311D-14 0.00000000000000D+00
1 1 1 2 0.59985902300118D-01 0.67215131482781D-18
1 1 2 2 -0.29992951150060D-01 -0.89989494494252D-16
1 1 1 2 0.59985902300048D-01 0.67215131482781D-18
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1 1 3 2 -0.14424847508251D-14 -0.12938362171045D-16
1 1 1 3 -0.29989222030774D+00 0.23637968990818D-16
1 1 2 3 0.14994611015387D+00 -0.10846252635506D-15
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1 1 3 3 -0.80991575715684D-16 -0.79549530368939D-16
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1259
tests/paral/Refs/t95_MPI2.abo
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File diff suppressed because it is too large Load Diff

538
tests/paral/Refs/t95_MPI2o_DS3_DDB
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@ -109,311 +109,311 @@
2nd derivatives (non-stat.) - # elements : 363
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1218
tests/paral/Refs/t95_MPI4.abo
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File diff suppressed because it is too large Load Diff

560
tests/paral/Refs/t95_MPI4o_DS3_DDB
View File

@ -109,311 +109,311 @@
2nd derivatives (non-stat.) - # elements : 363
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2 7 3 8 0.42165586999563D-07 0.00000000000000D+00
3 7 1 6 -0.24992019104884D-09 0.00000000000000D+00
2 7 3 7 0.36532738364381D+00 0.00000000000000D+00
2 7 1 8 -0.19543352155615D-11 0.00000000000000D+00
2 7 2 8 -0.57675128401208D-11 0.00000000000000D+00
2 7 3 8 0.41516210009704D-07 0.00000000000000D+00
3 7 1 6 -0.22585596608654D-09 0.00000000000000D+00
3 7 3 6 -0.30660221926778D+01 0.00000000000000D+00
3 7 1 7 0.36574231850624D+00 0.00000000000000D+00
3 7 2 7 0.36574228378518D+00 0.00000000000000D+00
3 7 2 7 0.36574228378519D+00 0.00000000000000D+00
3 7 3 7 0.34104608260994D+01 0.00000000000000D+00
3 7 1 8 0.70719515784884D-11 0.00000000000000D+00
3 7 2 8 0.59939658677961D-11 0.00000000000000D+00
3 7 3 8 0.30087804231871D-07 0.00000000000000D+00
3 7 1 8 0.70723026479980D-11 0.00000000000000D+00
3 7 2 8 -0.69258701185435D-12 0.00000000000000D+00
3 7 3 8 0.29504898956583D-07 0.00000000000000D+00
1 8 1 6 0.52229451265107D+01 0.00000000000000D+00
1 8 3 6 0.31381901754948D-10 0.00000000000000D+00
1 8 1 7 0.35854207667991D-11 0.00000000000000D+00
1 8 2 7 0.97411163872153D-11 0.00000000000000D+00
1 8 3 7 0.14175828440827D-11 0.00000000000000D+00
1 8 3 6 0.34785524336738D-10 0.00000000000000D+00
1 8 1 7 0.35854489998592D-11 0.00000000000000D+00
1 8 2 7 0.97412007360292D-11 0.00000000000000D+00
1 8 3 7 0.14176638562158D-11 0.00000000000000D+00
1 8 1 8 0.71003515770462D+00 0.00000000000000D+00
1 8 2 8 0.10891788343548D-09 0.00000000000000D+00
1 8 3 8 0.46073801737133D-12 0.00000000000000D+00
1 8 2 8 0.10891790000021D-09 0.00000000000000D+00
1 8 3 8 0.46102984891383D-12 0.00000000000000D+00
2 8 1 6 0.30148029192696D+01 0.00000000000000D+00
2 8 3 6 0.33570588720154D-10 0.00000000000000D+00
2 8 1 7 0.13249486471921D-11 0.00000000000000D+00
2 8 2 7 0.40973911848239D-12 0.00000000000000D+00
2 8 3 7 0.43676670184408D-12 0.00000000000000D+00
2 8 1 8 0.10891767081127D-09 0.00000000000000D+00
2 8 2 8 0.71002305843838D+00 0.00000000000000D+00
2 8 3 8 0.38199496826113D-11 0.00000000000000D+00
3 8 1 6 0.44303869085489D-10 0.00000000000000D+00
3 8 3 6 -0.39157053357844D-10 0.00000000000000D+00
3 8 1 7 -0.23621036504581D-09 0.00000000000000D+00
3 8 2 7 0.20842745935860D-09 0.00000000000000D+00
3 8 3 7 0.11115000448576D-09 0.00000000000000D+00
3 8 1 8 0.46004262162777D-12 0.00000000000000D+00
3 8 2 8 0.38197437576435D-11 0.00000000000000D+00
2 8 3 6 0.21968284260059D-10 0.00000000000000D+00
2 8 1 7 0.13249633198666D-11 0.00000000000000D+00
2 8 2 7 0.40964260797106D-12 0.00000000000000D+00
2 8 3 7 0.43680126582559D-12 0.00000000000000D+00
2 8 1 8 0.10891773133292D-09 0.00000000000000D+00
2 8 2 8 0.71002305843643D+00 0.00000000000000D+00
2 8 3 8 0.38199871574443D-11 0.00000000000000D+00
3 8 1 6 0.10375310923616D-10 0.00000000000000D+00
3 8 3 6 -0.38819711492260D-10 0.00000000000000D+00
3 8 1 7 -0.23621037082471D-09 0.00000000000000D+00
3 8 2 7 0.20842748770514D-09 0.00000000000000D+00
3 8 3 7 0.11114978318110D-09 0.00000000000000D+00
3 8 1 8 0.45972477526420D-12 0.00000000000000D+00
3 8 2 8 0.38197830530273D-11 0.00000000000000D+00
3 8 3 8 0.14987595904838D+01 0.00000000000000D+00

14
tests/seq/Refs/tsv3_05.abo
View File

@ -483,6 +483,13 @@ P mk1mem7 32
optdriver5 1
optdriver6 0
optdriver7 1
prtpot1 0
prtpot2 1
prtpot3 1
prtpot4 0
prtpot5 1
prtpot6 0
prtpot7 1
rfdir1 0 0 0
rfdir2 1 0 0
rfdir3 1 1 1
@ -2118,6 +2125,13 @@ P mk1mem7 32
optdriver5 1
optdriver6 0
optdriver7 1
prtpot1 0
prtpot2 1
prtpot3 1
prtpot4 0
prtpot5 1
prtpot6 0
prtpot7 1
rfdir1 0 0 0
rfdir2 1 0 0
rfdir3 1 1 1

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