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qmcpack/tests/heg/heg_14_gamma/qmc-ref/heg-SJ-dmc.out

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Rank = 0 Free Memory = 61188 MB
Rank = 1 Free Memory = 61188 MB
Rank = 2 Free Memory = 61188 MB
Rank = 3 Free Memory = 61188 MB
Rank = 4 Free Memory = 61188 MB
Rank = 5 Free Memory = 61188 MB
Rank = 6 Free Memory = 61188 MB
Rank = 7 Free Memory = 61188 MB
Rank = 8 Free Memory = 61188 MB
Rank = 9 Free Memory = 61188 MB
Rank = 10 Free Memory = 61188 MB
Rank = 11 Free Memory = 61188 MB
Rank = 12 Free Memory = 61188 MB
Rank = 13 Free Memory = 61188 MB
Rank = 14 Free Memory = 61188 MB
Rank = 15 Free Memory = 61188 MB
Input file(s): heg-SJ-dmc.xml
=====================================================
QMCPACK 3.1.1
(c) Copyright 2003- QMCPACK developers
=====================================================
Global options
async_swap=0 : using blocking send/recv for walker swaps
MPI Nodes = 16
MPI Nodes per group = 16
MPI Group ID = 0
OMP_NUM_THREADS = 1
Precision used in this calculation, see definitions in the manual:
Base precision = double
Full precision = double
Input XML = heg-SJ-dmc.xml
Project = heg_SJ_dmc
date = 2017-09-26 17:06:42 EDT
host = nid00301
hamiltonian has MPC. Will read density if it is found.
Offset for the random number seeds based on time 354
Random number offset = 354 seeds = 2393-2543
Create Global SuperCell
3D HEG system
rs = 5
number of up particles = 7
number of dn particles = 7
filled kshells = 1
lattice constant = 19.4256 bohr
Simulation cell radius = 9.712825
Wigner-Seitz radius = 9.712825
<unitcell>
<parameter name="lattice">
19.4256496894 0.0000000000 0.0000000000
0.0000000000 19.4256496894 0.0000000000
0.0000000000 0.0000000000 19.4256496894
</parameter>
<parameter name="bconds"> p p p </parameter>
<note>
Volume (A^3) = 7330.3828583762
Reciprocal vectors without 2*pi.
g_1 = 0.0514783297 0.0000000000 0.0000000000
g_2 = 0.0000000000 0.0514783297 0.0000000000
g_3 = 0.0000000000 0.0000000000 0.0514783297
Metric tensor in real-space.
h_1 = 377.3558658564 0.0000000000 0.0000000000
h_2 = 0.0000000000 377.3558658564 0.0000000000
h_3 = 0.0000000000 0.0000000000 377.3558658564
Metric tensor in g-space.
h_1 = 0.1046185343 0.0000000000 0.0000000000
h_2 = 0.0000000000 0.1046185343 0.0000000000
h_3 = 0.0000000000 0.0000000000 0.1046185343
</note>
<note>
Long-range breakup parameters:
rc*kc = 6.0000000000; rc = 1000000.0000000000; kc = 0.0000000000
</note>
</unitcell>
Creating e particleset
Initializing the lattice of e by the global supercell
All the species have the same mass 1.0000000000
Particles are grouped. Safe to use groups
Long-range breakup parameters:
rc*kc = 6.0000000000; rc = 9.7128248447; kc = 0.6177399568
WignerSeitzRadius = 9.7128248447
SimulationCellRadius = 9.7128248447
Long-range breakup parameters:
rc*kc = 6.0000000000; rc = 9.7128248447; kc = 0.6177399568
WignerSeitzRadius = 9.7128248447
SimulationCellRadius = 9.7128248447
---------------------------------------
<unitcell>
<parameter name="lattice">
19.4256496894 0.0000000000 0.0000000000
0.0000000000 19.4256496894 0.0000000000
0.0000000000 0.0000000000 19.4256496894
</parameter>
<parameter name="bconds"> p p p </parameter>
<note>
Volume (A^3) = 7330.3828583762
Reciprocal vectors without 2*pi.
g_1 = 0.0514783297 0.0000000000 0.0000000000
g_2 = 0.0000000000 0.0514783297 0.0000000000
g_3 = 0.0000000000 0.0000000000 0.0514783297
Metric tensor in real-space.
h_1 = 377.3558658564 0.0000000000 0.0000000000
h_2 = 0.0000000000 377.3558658564 0.0000000000
h_3 = 0.0000000000 0.0000000000 377.3558658564
Metric tensor in g-space.
h_1 = 0.1046185343 0.0000000000 0.0000000000
h_2 = 0.0000000000 0.1046185343 0.0000000000
h_3 = 0.0000000000 0.0000000000 0.1046185343
</note>
<note>
Long-range breakup parameters:
rc*kc = 6.0000000000; rc = 9.7128248447; kc = 0.6177399568
</note>
</unitcell>
---------------------------------------
Creating Structure Factor for periodic systems 0.6177399568
KContainer initialised with cutoff 0.6177399568
# of K-shell = 4
# of K points = 26
e
Adding WavefunctionFactory for psi0
List of kpoints (half-sphere)
0 0.0000000000 0.0000000000 0.3234478850 -0.1046185343
1 0.0000000000 0.3234478850 0.0000000000 -0.1046185343
2 0.3234478850 0.0000000000 0.0000000000 -0.1046185343
FermionWF=SlaterDet
BsplineJastrowBuilder adds a functor with cusp = -0.2500000000
Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 9.7128248447.
size = 5 parameters
cusp = -0.2500000000
rcut = 9.7128248447
Parameter Name Value
uu_0 1.0828581930 1 1 ON 0
uu_1 0.6653279375 1 1 ON 1
uu_2 0.4358910287 1 1 ON 2
uu_3 0.2243616172 1 1 ON 3
uu_4 0.1102948764 1 1 ON 4
BsplineJastrowBuilder adds a functor with cusp = -0.5000000000
Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 9.7128248447.
size = 5 parameters
cusp = -0.5000000000
rcut = 9.7128248447
Parameter Name Value
ud_0 1.6961718540 1 1 ON 0
ud_1 1.0477221540 1 1 ON 1
ud_2 0.6275148566 1 1 ON 2
ud_3 0.3175982878 1 1 ON 3
ud_4 0.1446706214 1 1 ON 4
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
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
... ParticleSet::addTable Reuse Table #0 e_e
Creating CoulombHandler with the optimal breakup.
KContainer initialised with cutoff 9.7034365506
# of K-shell = 752
# of K points = 112930
NUMBER OF OPT_BREAK KVECS = -884272395
finding kc: 0.6177399568 , -1.0000000000
LRBreakp parameter Kc =0.6177399568
Continuum approximation in k = [9.7034365506,617.7399568021)
LR Breakup chi^2 = 0.0000000135
PBCAA self-interaction term -1.3581515357
PBCAA total constant -2.6075623142
Maximum K shell 3
Number of k vectors 26
Fixed Coulomb potential for e
e-e Madelung Const. =-0.0666581690
Vtot =0.0000000000
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
PairCorrEstimator report
num_species = 2
Volume = 7330.3828583762
Dmax = 9.7128250000
NumBins = 200
Delta = 0.0485641250
DeltaInv = 20.5913315642
end PairCorrEstimator report
QMCHamiltonian::addOperator gr to auxH
QMCHamiltonian::addOperatorType added type gofr named gr
QMCHamiltonian::add2WalkerProperty added
2 to P::PropertyList
600 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 7 14
14
u 1.8123297524e+01 9.5657626648e+00 7.6927591822e+00
u 1.0311575064e+01 2.0616306956e+00 1.7349929171e+01
u 8.7866137015e+00 8.1204145525e+00 2.1433310775e+00
u 1.1727573850e+01 1.5080940859e+01 1.2481158490e+01
u 1.5288203269e+01 5.8433281338e+00 1.0994609311e+00
u 7.8189498916e+00 8.8329348664e-01 1.3877967903e+01
u 2.2904814672e+00 7.6810321516e-01 1.2689188348e+01
d 1.8977754122e+01 7.1305060289e+00 1.5959141408e+01
d 2.3792535992e-01 1.0801899501e+01 1.0669131497e+00
d 1.2876555571e+01 1.4872044262e+01 1.6294381515e+01
(... and 4 more particle positions ...)
Hamiltonian h0
Kinetic Kinetic energy
ElecElec CoulombPBCAA potential: e_e
=========================================================
Start VMCSingleOMP
File Root heg_SJ_dmc.s000 append = no
=========================================================
Adding 1 walkers to 0 existing sets
Total number of walkers: 1.6000000000e+01
Total weight: 1.6000000000e+01
Resetting Properties of the walkers 1 x 11
<vmc function="put">
qmc_counter=0 my_counter=0
time step = 5.0000000000e+00
blocks = 100
steps = 100
substeps = 1
current = 0
target samples = 8.0000000000e+02
walkers/mpi = 1
stepsbetweensamples = 200
<parameter name="blocks" condition="int">100</parameter>
<parameter name="blocks_between_recompute" condition="int">0</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">5.0000000000e+01</parameter>
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">200</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">200</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">8.0000000000e+02</parameter>
<parameter name="samplesperthread" condition="real">5.0000000000e+01</parameter>
<parameter name="steps" condition="int">100</parameter>
<parameter name="stepsbetweensamples" condition="int">200</parameter>
<parameter name="store_configs" condition="int">0</parameter>
<parameter name="storeconfigs" condition="int">0</parameter>
<parameter name="sub_steps" condition="int">1</parameter>
<parameter name="substeps" condition="int">1</parameter>
<parameter name="tau" condition="au">5.0000000000e+00</parameter>
<parameter name="time_step" condition="au">5.0000000000e+00</parameter>
<parameter name="timestep" condition="au">5.0000000000e+00</parameter>
<parameter name="use_drift" condition="string">yes</parameter>
<parameter name="usedrift" condition="string">yes</parameter>
<parameter name="walkers" condition="int">1</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 200 steps.
</vmc>
Using CollectablesEstimator for collectables, e.g. sk, gofr, density
Initial partition of walkers 0 1
PbyP moves with drift, using VMCUpdatePbyPWithDriftFast
Total Sample Size =800
Walker distribution on root = 0 1
Anonymous Buffer size per walker : 1645 in base precision, in total 13160 bytes.
MEMORY increase 0 MB VMCSingleOMP::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 0
time step = 5
reference energy = -1.10945
reference variance = 0.0168109
====================================================
QMC Execution time = 7.9966e-01 secs
Creating DMCMP for the qmc driver
=========================================================
Start DMCOMP
File Root heg_SJ_dmc.s001 append = no
=========================================================
Using existing walkers
Resetting Properties of the walkers 1 x 11
Cannot make clones again. Use existing 1 clones
Total number of walkers: 8.0000e+02
Total weight: 8.0000e+02
Creating WalkerController: target number of walkers = 800
Using WalkerControlMPI for dynamic population control.
START ALL OVER
WalkerControlBase parameters
maxCopy = 2
Max Walkers per node 101
Min Walkers per node 11
QMC counter = 1
time step = 5.0000e-01
effective time step = 5.0000e-01
trial energy = -1.1095e+00
reference energy = -1.1095e+00
Feedback = 1.0000e+00
reference variance = 1.6811e-02
target walkers = 800
branching cutoff scheme classic
branch cutoff = 5.0000e+00 7.5000e+00
Max and mimum walkers per node= 101 11
QMC Status (BranchMode) = 0000001101
Initial partition of walkers on a node: 0 50
Updates by particle-by-particle moves using fast gradient version
DMC moves are rejected when a node crossing is detected
SimpleFixedNodeBranch::checkParameters
Average Energy of a population = -1.08277
Energy Variance = 0.0243912
Fluctuating population
Persistent walkers are killed after 1 MC sweeps
BranchInterval = 1
Steps per block = 100
Number of blocks = 80
DMC Engine Initialization = 6.6490e-03 secs
Warmup is completed after 100
TauEff = 4.8916e-01
TauEff/Tau = 9.7833e-01
Etrial = -1.0790e+00
Running average of energy = -1.1053e+00
Variance = 2.2914e-02
branch cutoff = 5.0000e+00 7.5000e+00
====================================================
SimpleFixedNodeBranch::finalize after a DMC block
QMC counter = 1
time step = 0.5
effective time step = 0.489268
trial energy = -1.1078
reference energy = -1.1103
reference variance = 0.0229138
target walkers = 800
branch cutoff = 5 7.5
Max and mimum walkers per node= 101 11
Feedback = 1
QMC Status (BranchMode) = 0000001111
====================================================
QMC Execution time = 2.8740e+01 secs
Reusing DMCOMP
BRANCH resetRun
SimpleFixedNodeBranch::resetRun detected changes in <parameter>'s
BranchMode : 0000001111 0000001111
WalkerControlBase parameters
maxCopy = 2
Max Walkers per node 101
Min Walkers per node 11
iParam (old): 0 1 1 800 101 11 1 0
iParam (new): 10 1 1 800 101 11 1 0
vParam (old): 5.0000000000e-01 4.8926840973e-01 -1.1078010696e+00 -1.1103041998e+00 -1.1127952339e+00 7.5000000000e+00 5.0000000000e+00 4.0000000000e-01 2.2913783808e-02 -8.7725159738e+03 7.9010000000e+03 1.0000000000e+00 1.0000000000e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00
vParam (new): 1.2500000000e-01 4.8926840973e-01 -1.1078010696e+00 -1.1103041998e+00 -1.1127952339e+00 1.5000000000e+01 1.0000000000e+01 2.0000000000e-01 2.2913783808e-02 -8.7725159738e+03 7.9010000000e+03 1.0000000000e+00 1.0000000000e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00
Using branching cutoff scheme classic
SimpleFixedNodeBranch::checkParameters
Average Energy of a population = -1.11372
Energy Variance = 0.0228058
=========================================================
Start DMCOMP
File Root heg_SJ_dmc.s002 append = no
=========================================================
Using existing walkers
Resetting Properties of the walkers 1 x 11
Cannot make clones again. Use existing 1 clones
SimpleFixedNodeBranch::checkParameters
Average Energy of a population = -1.10809
Energy Variance = 0.0230327
Fluctuating population
Persistent walkers are killed after 1 MC sweeps
BranchInterval = 1
Steps per block = 1000
Number of blocks = 800
DMC Engine Initialization = 3.1948089600e-05 secs
Warmup is completed after 10
TauEff = 1.2463191817e-01
TauEff/Tau = 9.9705534539e-01
Etrial = -1.1380779029e+00
Running average of energy = -1.1148375839e+00
Variance = 2.2671851136e-02
branch cutoff = 1.0000000000e+01 1.5000000000e+01
====================================================
SimpleFixedNodeBranch::finalize after a DMC block
QMC counter = 2
time step = 0.125
effective time step = 0.124597
trial energy = -1.10263
reference energy = -1.11015
reference variance = 0.0226719
target walkers = 800
branch cutoff = 10 15
Max and mimum walkers per node= 101 11
Feedback = 1
QMC Status (BranchMode) = 0000001111
====================================================
QMC Execution time = 2.8543e+03 secs
Total Execution time = 2.8838e+03 secs
_pmiu_daemon(SIGCHLD): [NID 00301] [c1-0c1s11n1] [Tue Sep 26 17:54:47 2017] PE RANK 0 exit signal Segmentation fault
[NID 00301] 2017-09-26 17:54:47 Apid 3700797: initiated application termination
Application 3700797 exit codes: 139
Application 3700797 resources: utime ~2847s, stime ~33s, Rss ~32392, inblocks ~12992, outblocks ~364087
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