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qmcpack/tests/solids/bccH_1x1x1_ae/qmc-ref/qmc_short.out

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Input file(s): qmc.in.xml
=====================================================
QMCPACK 1.0.0
(c) Copyright 2003- QMCPACK developers
Subversion branch 6259
Last modified 2014-02-28 09:47:36 -0500 (Fri, 28 Feb 2014)
=====================================================
Global options
async_swap=0 : using blocking send/recv for walker swaps
MPI Nodes = 4
MPI Nodes per group = 4
MPI Group ID = 0
OMP_NUM_THREADS = 4
Input XML = qmc.in.xml
Project = qmc
date = 2015-08-12 07:54:58 EDT
host = psi1.ornl.gov
user = j1k
DO NOT READ DENSITY
Offset for the random number seeds based on time 18
Random number offset = 18 seeds = 71-151
ParticleSetPool::putLattice
Create Global SuperCell
Simulation cell radius = 1.889726
Wigner-Seitz radius = 1.889726
<unitcell>
<parameter name="lattice">
3.7794522700 0.0000000000 0.0000000000
-0.0000000000 3.7794522700 0.0000000000
-0.0000000000 -0.0000000000 3.7794522700
</parameter>
<parameter name="bconds"> p p p </parameter>
<note>
Volume (A^3) = 53.9866768459
Reciprocal vectors without 2*pi.
g_1 = 0.2645886040 0.0000000000 0.0000000000
g_2 = -0.0000000000 0.2645886040 0.0000000000
g_3 = 0.0000000000 -0.0000000000 0.2645886040
Metric tensor in real-space.
h_1 = 14.2842594612 0.0000000000 0.0000000000
h_2 = 0.0000000000 14.2842594612 0.0000000000
h_3 = 0.0000000000 0.0000000000 14.2842594612
Metric tensor in g-space.
h_1 = 2.7637706884 0.0000000000 0.0000000000
h_2 = 0.0000000000 2.7637706884 0.0000000000
h_3 = 0.0000000000 0.0000000000 2.7637706884
</note>
<note>
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 1000000.0000000000; kc = 0.0000000000
</note>
</unitcell>
ParticleSetPool::put
Creating e particleset
Initializing the lattice of e by the global supercell
XMLParticleParser::putSpecial
All the species have the same mass 1.0000000000
Particles are grouped. Safe to use groups
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200
WignerSeitzRadius = 1.8897261350
SimulationCellRadius = 1.8897261350
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200
WignerSeitzRadius = 1.8897261350
SimulationCellRadius = 1.8897261350
---------------------------------------
<unitcell>
<parameter name="lattice">
3.7794522700 0.0000000000 0.0000000000
-0.0000000000 3.7794522700 0.0000000000
-0.0000000000 -0.0000000000 3.7794522700
</parameter>
<parameter name="bconds"> p p p </parameter>
<note>
Volume (A^3) = 53.9866768459
Reciprocal vectors without 2*pi.
g_1 = 0.2645886040 0.0000000000 0.0000000000
g_2 = -0.0000000000 0.2645886040 0.0000000000
g_3 = 0.0000000000 -0.0000000000 0.2645886040
Metric tensor in real-space.
h_1 = 14.2842594612 0.0000000000 0.0000000000
h_2 = 0.0000000000 14.2842594612 0.0000000000
h_3 = 0.0000000000 0.0000000000 14.2842594612
Metric tensor in g-space.
h_1 = 2.7637706884 0.0000000000 0.0000000000
h_2 = 0.0000000000 2.7637706884 0.0000000000
h_3 = 0.0000000000 0.0000000000 2.7637706884
</note>
<note>
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200
</note>
</unitcell>
---------------------------------------
Creating Structure Factor for periodic systems 7.9376581200
KContainer initialised with cutoff 7.9376581200
# of K-shell = 21
# of K points = 460
e
ParticleSetPool::put
Creating ion0 particleset
Initializing the lattice of ion0 by the global supercell
XMLParticleParser::putSpecial
All the species have the same mass 1837.3622193400
Particles are grouped. Safe to use groups
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200
WignerSeitzRadius = 1.8897261350
SimulationCellRadius = 1.8897261350
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200
WignerSeitzRadius = 1.8897261350
SimulationCellRadius = 1.8897261350
---------------------------------------
<unitcell>
<parameter name="lattice">
3.7794522700 0.0000000000 0.0000000000
-0.0000000000 3.7794522700 0.0000000000
-0.0000000000 -0.0000000000 3.7794522700
</parameter>
<parameter name="bconds"> p p p </parameter>
<note>
Volume (A^3) = 53.9866768459
Reciprocal vectors without 2*pi.
g_1 = 0.2645886040 0.0000000000 0.0000000000
g_2 = -0.0000000000 0.2645886040 0.0000000000
g_3 = 0.0000000000 -0.0000000000 0.2645886040
Metric tensor in real-space.
h_1 = 14.2842594612 0.0000000000 0.0000000000
h_2 = 0.0000000000 14.2842594612 0.0000000000
h_3 = 0.0000000000 0.0000000000 14.2842594612
Metric tensor in g-space.
h_1 = 2.7637706884 0.0000000000 0.0000000000
h_2 = 0.0000000000 2.7637706884 0.0000000000
h_3 = 0.0000000000 0.0000000000 2.7637706884
</note>
<note>
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200
</note>
</unitcell>
---------------------------------------
Creating Structure Factor for periodic systems 7.9376581200
KContainer initialised with cutoff 7.9376581200
# of K-shell = 21
# of K points = 460
ion0
Adding WavefunctionFactory for psi0
WaveFunctionFactory::build
WaveFunctionFactory::addFermionTerm
SlaterDetBuilder::put(xmlNodePtr)
BasisSetFactory::createBasisSet
EinsplineSetBuilder: using libeinspline for B-spline orbitals.
Built BasisSetBuilder "einspline" of type einspline
Building SPOset with basis set.
TOKEN=0 createSPOSetFromXML /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp 42
Reading 1 orbitals from HDF5 file.
TOKEN=1 ReadOrbitalInfo /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/EinsplineSetBuilderOld.cpp 34
HDF5 orbital file version 2.0.0
TOKEN=2 ReadOrbitalInfo_ESHDF /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp 47
Reading orbital file in ESHDF format.
ESHDF orbital file version 2.0.0
Lattice =
[ 3.779452 0.000000 0.000000
0.000000 3.779452 0.000000
0.000000 0.000000 3.779452 ]
TOKEN=3 CheckLattice /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 79
SuperLattice =
[ 3.779452 0.000000 0.000000
0.000000 3.779452 0.000000
0.000000 0.000000 3.779452 ]
bands=5, elecs=2, spins=1, twists=1, muffin tins=0, core states=0
atomic orbital=0
Atom type(0) = 1
Atom type(1) = 1
Skip initialization of the density
TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.0011768341
TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.0000309944
Found 1 distinct supercell twists.
number of things
1
1
Super twist #0: [ 0.00000 0.00000 0.00000 ]
Using supercell twist 0: [ 0.00000 0.00000 0.00000]
Using 1 copies of twist angle [ 0.000, 0.000, 0.000]
Using real orbitals.
TOKEN=4 TileIons /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 272
TOKEN=5 OccupyBands /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 731
TOKEN=6 OccupyBands_ESHDF /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp 308
Sorting the bands now:
We will read 1 distinct orbitals.
There are 0 core states and 1 valence states.
TOKEN=7 bcastSortBands /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/einspline_helper.hpp 407
BandInfoGroup::selectBands bigspace has 5 distinct orbitals
BandInfoGroup::selectBands using distinct orbitals [0,1)
Number of distinct bands 1
First Band index 0
First SPO index 0
Size of SPOs 1
SplineC2XAdoptorReader::create_spline_set(spin,SPE*)
AdoptorName = SplineR2RAdoptor
Using real einspline table
NumDistinctOrbitals 1 numOrbs = 1
TwistIndex = 0 TwistAngle 0.0000000000 0.0000000000 0.0000000000
HalfG = 0 0 0
TOKEN=8 ReadGvectors_ESHDF /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/EinsplineSetBuilderReadBands_ESHDF.cpp 658
B-spline mesh factor is 1.0000000000
B-spline mesh size is (52, 52, 52)
Maxmimum number of Gvecs 10131
Using meshsize= 52 52 52
vs input meshsize= 52 52 52
Time to read the table in einspline.tile_100010001.spin_0.tw_0.l0u1.g52x52x52.h5 = 0.0005078316
SplineAdoptorReader initialize_spline_slow 0.0091800690 sec
Using Identity for the LCOrbitalSet
BasisSetFactory::createBasisSet
Reuse BasisSetBuilder "einspline" type einspline
Building SPOset with basis set.
TOKEN=9 createSPOSetFromXML /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp 42
SPOSet parameters match in EinsplineSetBuilder: cloning EinsplineSet object.
Using Identity for the LCOrbitalSet
SlaterDetBuilder::putDeterminant(xmlNodePtr,int)
Creating a determinant updet group=0 sposet=updet
Reusing a SPO set updet
SlaterDetBuilder::putDeterminant(xmlNodePtr,int)
Creating a determinant downdet group=1 sposet=downdet
Reusing a SPO set downdet
FermionWF=SlaterDet
JastrowBuilder::addOneBody(xmlNodePtr)
Using BsplineBuilder for one-body jastrow with B-spline functions
BsplineJastrowBuilder::put(xmlNodePtr)
BsplineJastrowBuilder::createOneBodyJastrow(xmlNodePtr)
Distance table for AA: source/target = e
PBC=bulk Orthorhombic=yes Using SymmetricDTD<T,DIM,PPPO> 9
Using bounding box/reduced coordinates with
... ParticleSet::addTable Create Table #0 e_e
Distance table for AB: source = ion0 target = e
PBC=bulk Orthorhombic=yes Using AsymmetricDTD<T,D,PPPO> 9
Using bonding box/reduced coordinates
... ParticleSet::addTable Create Table #1 ion0_e
... ParticleSet::addTable Reuse Table #1 ion0_e
BsplineFunctor::put(xmlNodePtr)
Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 1.8897261350.
size = 8 parameters
cusp = 1.0000000000
rcut = 1.8897261350
Parameter Name Value
eH_0 0.0020660204 1 1 ON 0
eH_1 -0.0028419270 1 1 ON 1
eH_2 0.0036266191 1 1 ON 2
eH_3 -0.0019139303 1 1 ON 3
eH_4 0.0000084572 1 1 ON 4
eH_5 0.0007380322 1 1 ON 5
eH_6 0.0000363517 1 1 ON 6
eH_7 0.0001299636 1 1 ON 7
JastrowBuilder::addTwoBody(xmlNodePtr)
BsplineJastrowBuilder::put(xmlNodePtr)
BsplineJastrowBuilder adds a functor with cusp = -0.2500000000
BsplineFunctor::put(xmlNodePtr)
Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 1.8897261350.
size = 8 parameters
cusp = -0.2500000000
rcut = 1.8897261350
Parameter Name Value
uu_0 0.4253416809 1 1 ON 0
uu_1 0.3693526685 1 1 ON 1
uu_2 0.2834952374 1 1 ON 2
uu_3 0.1923310728 1 1 ON 3
uu_4 0.1153317679 1 1 ON 4
uu_5 0.0611279241 1 1 ON 5
uu_6 0.0286362226 1 1 ON 6
uu_7 0.0118568742 1 1 ON 7
BsplineJastrowBuilder adds a functor with cusp = -0.5000000000
BsplineFunctor::put(xmlNodePtr)
Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 1.8897261350.
size = 8 parameters
cusp = -0.5000000000
rcut = 1.8897261350
Parameter Name Value
ud_0 0.5954603818 1 1 ON 0
ud_1 0.5062051797 1 1 ON 1
ud_2 0.3746940461 1 1 ON 2
ud_3 0.2521010502 1 1 ON 3
ud_4 0.1440163317 1 1 ON 4
ud_5 0.0779668825 1 1 ON 5
ud_6 0.0380442055 1 1 ON 6
ud_7 0.0144932087 1 1 ON 7
HamiltonianPool::put
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
ForceBase::ForceBase
... ParticleSet::addTable Reuse Table #0 e_e
CoulombPBCAA::CoulombPBCAA
... ParticleSet::addTable Reuse Table #0 e_e
Creating CoulombHandler with the optimal breakup.
KContainer initialised with cutoff 49.8737768728
# of K-shell = 753
# of K points = 112984
finding kc: 7.9376581200 , -1.0000000000
LRBreakp parameter Kc =7.9376581200
Continuum approximation in k = [49.8737768728,3175.0632479875)
PBCAA self-interaction term -1.6216440150
PBCAA total constant -1.6752232773
Maximum K shell 20
Number of k vectors 460
Fixed Coulomb potential for e
e-e Madelung Const. =-0.3619634645
Vtot =0.0000000000
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
ForceBase::ForceBase
Distance table for AA: source/target = ion0
PBC=bulk Orthorhombic=yes Using SymmetricDTD<T,DIM,PPPO> 9
Using bounding box/reduced coordinates with
... ParticleSet::addTable Create Table #0 ion0_ion0
CoulombPBCAA::CoulombPBCAA
... ParticleSet::addTable Reuse Table #0 ion0_ion0
Clone CoulombHandler.
PBCAA self-interaction term -1.6216440150
PBCAA total constant -1.6752232773
Maximum K shell 20
Number of k vectors 460
Fixed Coulomb potential for ion0
e-e Madelung Const. =-0.3619634645
Vtot =-0.9628996129
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
ForceBase::ForceBase
... ParticleSet::addTable Reuse Table #1 ion0_e
CoulombPBCAB::CoulombPBCAB
... ParticleSet::addTable Reuse Table #1 ion0_e
Clone CoulombHandler.
Constant of PBCAB 0.1071585245
Maximum K shell 20
Number of k vectors 460
QMCHamiltonian::addOperator ElecIon to H, physical Hamiltonian
QMCHamiltonian::add2WalkerProperty added
4 to P::PropertyList
0 to P::Collectables
starting Index of the observables in P::PropertyList = 9
Hamiltonian disables VirtualMoves
ParticleSetPool::randomize
=========================================================
Summary of QMC systems
=========================================================
ParticleSetPool has:
ParticleSet e : 0 1 2
2
u 7.0137288197e-01 2.8690576869e+00 1.4611336203e+00
d 3.8055357526e-01 3.1441119633e+00 2.6944381747e+00
ParticleSet ion0 : 0 2
2
H 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
H 1.8897261400e+00 1.8897261400e+00 1.8897261400e+00
Hamiltonian h0
Kinetic Kinetic energy
ElecElec CoulombPBCAA potential: e_e
IonIon CoulombPBCAA potential: ion0_ion0
ElecIon CoulombPBCAB potential source: ion0
=========================================================
Start VMCSingleOMP
File Root qmc.s000 append = no
=========================================================
Adding 4 walkers to 0 existing sets
Total number of walkers: 1.6000000000e+01
Total weight: 1.6000000000e+01
Resetting Properties of the walkers 1 x 13
<vmc function="put">
qmc_counter=0 my_counter=0
time step = 3.0000000000e-01
blocks = 1000
steps = 60
substeps = 2
current = 0
target samples = 0.0000000000e+00
walkers/mpi = 4
stepsbetweensamples = 60060
<parameter name="blocks" condition="int">1000</parameter>
<parameter name="check_properties" condition="int">100</parameter>
<parameter name="checkproperties" condition="int">100</parameter>
<parameter name="current" condition="int">0</parameter>
<parameter name="dmcwalkersperthread" condition="real">0.0000000000e+00</parameter>
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">60060</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">60060</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">0.0000000000e+00</parameter>
<parameter name="samplesperthread" condition="real">0.0000000000e+00</parameter>
<parameter name="steps" condition="int">60</parameter>
<parameter name="stepsbetweensamples" condition="int">60060</parameter>
<parameter name="store_configs" condition="int">0</parameter>
<parameter name="storeconfigs" condition="int">0</parameter>
<parameter name="sub_steps" condition="int">2</parameter>
<parameter name="substeps" condition="int">2</parameter>
<parameter name="tau" condition="au">3.0000000000e-01</parameter>
<parameter name="time_step" condition="au">3.0000000000e-01</parameter>
<parameter name="timestep" condition="au">3.0000000000e-01</parameter>
<parameter name="use_drift" condition="string">yes</parameter>
<parameter name="usedrift" condition="string">yes</parameter>
<parameter name="walkers" condition="int">4</parameter>
<parameter name="warmup_steps" condition="int">100</parameter>
<parameter name="warmupsteps" condition="int">100</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
Walker Samples are dumped every 60060 steps.
</vmc>
TraceManager::put() 1
traces requested : 0
method allows traces : 1
traces available : 0
Adding a default LocalEnergyEstimator for the MainEstimator
CloneManager::makeClones makes 4 clones for W/Psi/H.
Cloning methods for both Psi and H are used
Initial partition of walkers 0 1 2 3 4
PbyP moves with drift, using VMCUpdatePbyPWithDriftFast
Total Sample Size =0
Walker distribution on root = 0 1 2 3 4
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 0
time step = 0.3
reference energy = -1.9018
reference variance = 0.2102
====================================================
QMC Execution time = 2.6958761215e+00 secs
Total Execution time = 2.6968598366e+00 secs
=========================================================
A new xml input file : qmc.s000.cont.xml
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