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qmcpack/tests/solids/monoO_1x1x1_pp/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 = 2015-08-10 10:26:50 EDT
host = psi1.ornl.gov
user = j1k
DO NOT READ DENSITY
Offset for the random number seeds based on time 170
Random number offset = 170 seeds = 1021-1123
ParticleSetPool::putLattice
Create Global SuperCell
Simulation cell radius = 2.454999
Wigner-Seitz radius = 3.023209
<unitcell>
<parameter name="lattice">
5.1050951500 -3.2399354500 0.0000000000
5.1050951500 3.2399354500 -0.0000000000
-6.4969062500 0.0000000000 7.0826801500
</parameter>
<parameter name="bconds"> p p p </parameter>
<note>
Volume (A^3) = 234.2975914500
Reciprocal vectors without 2*pi.
g_1 = 0.0979413675 -0.1543240622 0.0898411151
g_2 = 0.0979413675 0.1543240622 0.0898411151
g_3 = 0.0000000000 0.0000000000 0.1411894903
Metric tensor in real-space.
h_1 = 36.5591782107 15.5648147704 -33.1673245869
h_2 = 15.5648147704 36.5591782107 -33.1673245869
h_3 = -33.1673245869 -33.1673245869 92.3741489285
Metric tensor in g-space.
h_1 = 1.6375589826 -0.2428703868 0.5007687745
h_2 = -0.2428703868 1.6375589826 0.5007687745
h_3 = 0.5007687745 0.5007687745 0.7869814166
</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 = 2.4549994371; kc = 6.1099810343
WignerSeitzRadius = 3.0232093134
SimulationCellRadius = 2.4549994371
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 2.4549994371; kc = 6.1099810343
WignerSeitzRadius = 3.0232093134
SimulationCellRadius = 2.4549994371
---------------------------------------
<unitcell>
<parameter name="lattice">
5.1050951500 -3.2399354500 0.0000000000
5.1050951500 3.2399354500 -0.0000000000
-6.4969062500 0.0000000000 7.0826801500
</parameter>
<parameter name="bconds"> p p p </parameter>
<note>
Volume (A^3) = 234.2975914500
Reciprocal vectors without 2*pi.
g_1 = 0.0979413675 -0.1543240622 0.0898411151
g_2 = 0.0979413675 0.1543240622 0.0898411151
g_3 = 0.0000000000 0.0000000000 0.1411894903
Metric tensor in real-space.
h_1 = 36.5591782107 15.5648147704 -33.1673245869
h_2 = 15.5648147704 36.5591782107 -33.1673245869
h_3 = -33.1673245869 -33.1673245869 92.3741489285
Metric tensor in g-space.
h_1 = 1.6375589826 -0.2428703868 0.5007687745
h_2 = -0.2428703868 1.6375589826 0.5007687745
h_3 = 0.5007687745 0.5007687745 0.7869814166
</note>
<note>
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 2.4549994371; kc = 6.1099810343
</note>
</unitcell>
---------------------------------------
Creating Structure Factor for periodic systems 6.1099810343
KContainer initialised with cutoff 6.1099810343
# of K-shell = 254
# of K points = 904
e
ParticleSetPool::put
Creating ion0 particleset
Initializing the lattice of ion0 by the global supercell
XMLParticleParser::putSpecial
All the species have the same mass 29164.3928678000
Particles are grouped. Safe to use groups
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 2.4549994371; kc = 6.1099810343
WignerSeitzRadius = 3.0232093134
SimulationCellRadius = 2.4549994371
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 2.4549994371; kc = 6.1099810343
WignerSeitzRadius = 3.0232093134
SimulationCellRadius = 2.4549994371
---------------------------------------
<unitcell>
<parameter name="lattice">
5.1050951500 -3.2399354500 0.0000000000
5.1050951500 3.2399354500 -0.0000000000
-6.4969062500 0.0000000000 7.0826801500
</parameter>
<parameter name="bconds"> p p p </parameter>
<note>
Volume (A^3) = 234.2975914500
Reciprocal vectors without 2*pi.
g_1 = 0.0979413675 -0.1543240622 0.0898411151
g_2 = 0.0979413675 0.1543240622 0.0898411151
g_3 = 0.0000000000 0.0000000000 0.1411894903
Metric tensor in real-space.
h_1 = 36.5591782107 15.5648147704 -33.1673245869
h_2 = 15.5648147704 36.5591782107 -33.1673245869
h_3 = -33.1673245869 -33.1673245869 92.3741489285
Metric tensor in g-space.
h_1 = 1.6375589826 -0.2428703868 0.5007687745
h_2 = -0.2428703868 1.6375589826 0.5007687745
h_3 = 0.5007687745 0.5007687745 0.7869814166
</note>
<note>
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 2.4549994371; kc = 6.1099810343
</note>
</unitcell>
---------------------------------------
Creating Structure Factor for periodic systems 6.1099810343
KContainer initialised with cutoff 6.1099810343
# of K-shell = 254
# of K points = 904
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 6 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 =
[ 5.105095 -3.239935 0.000000
5.105095 3.239935 0.000000
-6.496906 0.000000 7.082680 ]
TOKEN=3 CheckLattice /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 79
SuperLattice =
[ 5.105095 -3.239935 0.000000
5.105095 3.239935 0.000000
-6.496906 0.000000 7.082680 ]
bands=10, elecs=12, spins=1, twists=1, muffin tins=0, core states=0
atomic orbital=0
Atom type(0) = 8
Atom type(1) = 8
Skip initialization of the density
TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.0011940002
TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.0000278950
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 6 distinct orbitals.
There are 0 core states and 6 valence states.
TOKEN=7 bcastSortBands /home/j1k/apps/qmcpack/qmcpack_r6259/src/QMCWaveFunctions/einspline_helper.hpp 407
BandInfoGroup::selectBands bigspace has 10 distinct orbitals
BandInfoGroup::selectBands using distinct orbitals [0,6)
Number of distinct bands 6
First Band index 0
First SPO index 0
Size of SPOs 6
SplineC2XAdoptorReader::create_spline_set(spin,SPE*)
AdoptorName = SplineR2RAdoptor
Using real einspline table
NumDistinctOrbitals 6 numOrbs = 6
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 (60, 60, 96)
Maxmimum number of Gvecs 15663
Using meshsize= 60 60 96
vs input meshsize= 60 60 96
Time to read the table in einspline.tile_100010001.spin_0.tw_0.l0u6.g60x60x96.h5 = 0.0004951954
SplineAdoptorReader initialize_spline_slow 0.1334800720 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=no Using SymmetricDTD<T,D,PPPG> 7
Setting Rmax = 2.455 Using bounding box/reduced coordinates with
... ParticleSet::addTable Create Table #0 e_e
Distance table for AB: source = ion0 target = e
PBC=bulk Orthorhombic=no Using AsymmetricDTD<T,D,PPPG> 7
Setting Rmax = 2.455 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 = 3.0232093134.
size = 8 parameters
cusp = 0.0000000000
rcut = 3.0232093134
Parameter Name Value
eO_0 -0.6248667077 1 1 ON 0
eO_1 -0.5467778580 1 1 ON 1
eO_2 -0.4621312431 1 1 ON 2
eO_3 -0.3452204710 1 1 ON 3
eO_4 -0.2372949670 1 1 ON 4
eO_5 -0.1481619198 1 1 ON 5
eO_6 -0.0786687188 1 1 ON 6
eO_7 -0.0290726761 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 = 3.0232093134.
size = 8 parameters
cusp = -0.2500000000
rcut = 3.0232093134
Parameter Name Value
uu_0 0.2998686578 1 1 ON 0
uu_1 0.2642554885 1 1 ON 1
uu_2 0.1891560257 1 1 ON 2
uu_3 0.1364877872 1 1 ON 3
uu_4 0.0912909771 1 1 ON 4
uu_5 0.0569649697 1 1 ON 5
uu_6 0.0313154686 1 1 ON 6
uu_7 0.0128203461 1 1 ON 7
BsplineJastrowBuilder adds a functor with cusp = -0.5000000000
BsplineFunctor::put(xmlNodePtr)
Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 3.0232093134.
size = 8 parameters
cusp = -0.5000000000
rcut = 3.0232093134
Parameter Name Value
ud_0 0.5203752657 1 1 ON 0
ud_1 0.3852829583 1 1 ON 1
ud_2 0.2766401094 1 1 ON 2
ud_3 0.1955100684 1 1 ON 3
ud_4 0.1307486555 1 1 ON 4
ud_5 0.0824095614 1 1 ON 5
ud_6 0.0450961265 1 1 ON 6
ud_7 0.0194847744 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 30.5758483029
# of K-shell = 28440
# of K points = 113192
finding kc: 6.1099810343 , -1.0000000000
LRBreakp parameter Kc =6.1099810343
Continuum approximation in k = [30.5758483029,2443.9924137292)
PBCAA self-interaction term -7.4251356753
PBCAA total constant -8.1876351504
Maximum K shell 253
Number of k vectors 904
Fixed Coulomb potential for e
e-e Madelung Const. =-0.2234358890
Vtot =0.0000000000
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
ForceBase::ForceBase
Distance table for AA: source/target = ion0
PBC=bulk Orthorhombic=no Using SymmetricDTD<T,D,PPPG> 7
Setting Rmax = 2.455 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 -44.5508140517
PBCAA total constant -45.3133135268
Maximum K shell 253
Number of k vectors 904
Fixed Coulomb potential for ion0
e-e Madelung Const. =-0.2234358890
Vtot =-15.6326666265
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
ECPotential builder for pseudopotential
Adding pseudopotential for O
Linear grid ri=0.0000000000 rf=10.0000000000 npts = 10001
ECPComponentBuilder::buildSemiLocalAndLocal
Assuming Hartree unit
Number of angular momentum channels 2
Maximum angular momentum channel 1
Creating a Linear Grid Rmax=1.3100000000
Using global grid with delta = 0.0010000000
Making L=1 a local potential with a radial cutoff of 9.9980000000
NonLocalECPComponent::resize_warrays
Non-local pseudopotential parameters
Maximum angular mementum = 0
Number of non-local channels = 1
l(0)=0
Cutoff radius = 1.3100000000
Spherical grids and weights:
1.0000000000 0.0000000000 0.0000000000 0.0833333333
-1.0000000000 0.0000000000 0.0000000000 0.0833333333
0.4472135955 0.8944271910 0.0000000000 0.0833333333
-0.4472135955 0.7236067977 0.5257311121 0.0833333333
0.4472135955 0.2763932023 0.8506508084 0.0833333333
-0.4472135955 -0.2763932023 0.8506508084 0.0833333333
0.4472135955 -0.7236067977 0.5257311121 0.0833333333
-0.4472135955 -0.8944271910 0.0000000000 0.0833333333
0.4472135955 -0.7236067977 -0.5257311121 0.0833333333
-0.4472135955 -0.2763932023 -0.8506508084 0.0833333333
0.4472135955 0.2763932023 -0.8506508084 0.0833333333
-0.4472135955 0.7236067977 -0.5257311121 0.0833333333
Maximum cutoff radius 1.3100000000
ForceBase::ForceBase
... ParticleSet::addTable Reuse Table #1 ion0_e
CoulombPBCAB::CoulombPBCAB
... ParticleSet::addTable Reuse Table #1 ion0_e
Clone CoulombHandler.
Constant of PBCAB 1.5249989502
Maximum K shell 253
Number of k vectors 904
CoulombPBCAB::add
Setting a linear grid=[0,2.4549994371) number of grid =2455
Creating the short-range pseudopotential for species 0
QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
ForceBase::ForceBase
... ParticleSet::addTable Reuse Table #1 ion0_e
... ParticleSet::addTable Reuse Table #1 ion0_e
Using NonLocalECP potential
Maximum grid on a sphere for NonLocalECPotential: 12
WARNING ParticleSet::checkBoundBox 2.6200000000> SimulationCellRadius=2.4549994371
Using SLOW method for the sphere update.
QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
QMCHamiltonian::add2WalkerProperty added
5 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 6 12
12
u 2.6986254745e+00 7.7016470283e-01 6.1756408521e+00
u 2.7097098426e+00 -4.0759861985e-01 5.7443231165e+00
u 1.4616397545e-01 2.2562698462e+00 6.1940588432e+00
u -2.9783696951e+00 -2.4429137574e-01 5.8099423671e+00
u 2.1011254051e+00 -1.6856388569e+00 3.0364336657e+00
u 2.3688008881e+00 -7.5227809149e-01 4.9385974351e-01
d 1.2505146884e-01 -1.8656765113e+00 4.5881285385e+00
d -3.1595949300e+00 1.5582869024e+00 6.7833168605e+00
d 4.2347705890e+00 -9.8377477947e-01 9.5215778831e-01
d 4.9065664403e+00 -1.5810937715e+00 4.0135397095e-01
d 5.0769970443e+00 -1.6695488657e+00 2.2261470944e+00
d 3.7792103755e+00 -4.9023171542e-01 1.6980261692e+00
ParticleSet ion0 : 0 2
2
O 0.0000000000e+00 0.0000000000e+00 1.0865925300e+00
O 3.7132840500e+00 0.0000000000e+00 5.9960876200e+00
Hamiltonian h0
Kinetic Kinetic energy
ElecElec CoulombPBCAA potential: e_e
IonIon CoulombPBCAA potential: ion0_ion0
LocalECP CoulombPBCAB potential source: ion0
NonLocalECP NonLocalECPotential: 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 14
<vmc function="put">
qmc_counter=0 my_counter=0
time step = 3.0000000000e-01
blocks = 1000
steps = 4
substeps = 2
current = 0
target samples = 0.0000000000e+00
walkers/mpi = 4
stepsbetweensamples = 4004
<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">4004</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">4004</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">4</parameter>
<parameter name="stepsbetweensamples" condition="int">4004</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 4004 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 = -31.5503
reference variance = 1.26836
====================================================
QMC Execution time = 3.6634728909e+00 secs
Total Execution time = 3.6643199921e+00 secs
=========================================================
A new xml input file : qmc.s000.cont.xml
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