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qmcpack/labs/lab2_qmc_basics/oxygen_atom/reference/O.q1.dmc.output

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Input file(s): O.q1.dmc.in.xml
=====================================================
QMCPACK 1.0.0
(c) Copyright 2003- QMCPACK developers
Subversion branch 6936
Last modified 2016-05-23 14:12:59 +0000 (Mon, 23 May 2016)
=====================================================
Global options
async_swap=0 : using blocking send/recv for walker swaps
MPI Nodes = 32
MPI Nodes per group = 32
MPI Group ID = 0
OMP_NUM_THREADS = 16
Input XML = O.q1.dmc.in.xml
Project = O.q1.dmc
date = 2016-06-06 20:34:28 UTC
host = Q02-I2-J03.vesta.itd
user = krogel
DO NOT READ DENSITY
Offset for the random number seeds based on time 596
Random number offset = 596 seeds = 4391-8929
Create Global SuperCell
Simulation cell radius = 9.448631
Wigner-Seitz radius = 9.448631
<unitcell>
<parameter name="lattice">
18.8972613300 0.0000000000 0.0000000000
0.0000000000 18.8972613300 0.0000000000
0.0000000000 0.0000000000 18.8972613300
</parameter>
<parameter name="bconds"> n n n </parameter>
<note>
Volume (A^3) = 6748.3345843151
Reciprocal vectors without 2*pi.
g_1 = 0.0529177209 0.0000000000 0.0000000000
g_2 = 0.0000000000 0.0529177209 0.0000000000
g_3 = 0.0000000000 0.0000000000 0.0529177209
Metric tensor in real-space.
h_1 = 357.1064857743 0.0000000000 0.0000000000
h_2 = 0.0000000000 357.1064857743 0.0000000000
h_3 = 0.0000000000 0.0000000000 357.1064857743
Metric tensor in g-space.
h_1 = 0.1105508278 0.0000000000 0.0000000000
h_2 = 0.0000000000 0.1105508278 0.0000000000
h_3 = 0.0000000000 0.0000000000 0.1105508278
</note>
<note>
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 1000000.0000000000; kc = 0.0000000000
</note>
</unitcell>
Creating ion0 particleset
Initializing the lattice of ion0 by the global supercell
All the species have the same mass 1.0000000000
Particles are grouped. Safe to use groups
ion0
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
e
Adding WavefunctionFactory for psi0
EinsplineSetBuilder: using libeinspline for B-spline orbitals.
Built BasisSetBuilder "bspline" of type bspline
Building SPOset with basis set.
TOKEN=0 createSPOSetFromXML /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp 42
Distance table for AA: source/target = e
PBC=open Orthorhombic=NA
using Cartesian coordinates with
... ParticleSet::addTable Create Table #0 e_e
Distance table for AB: source = ion0 target = e
PBC=open Orthorhombic=NA
using Cartesian coordinates
... ParticleSet::addTable Create Table #1 ion0_e
TileMatrix =
[ 1 0 0
0 1 0
0 0 1 ]
Reading 4 orbitals from HDF5 file.
TOKEN=1 ReadOrbitalInfo /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderOld.cpp 34
HDF5 orbital file version 2.1.0
TOKEN=2 ReadOrbitalInfo_ESHDF /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp 47
Reading orbital file in ESHDF format.
ESHDF orbital file version 2.1.0
Lattice =
[ 18.897261 -0.000000 -0.000000
-0.000000 18.897261 -0.000000
-0.000000 -0.000000 18.897261 ]
TOKEN=3 CheckLattice /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 99
SuperLattice =
[ 18.897261 0.000000 0.000000
0.000000 18.897261 0.000000
0.000000 0.000000 18.897261 ]
bands=8, elecs=5, spins=2, twists=1, muffin tins=0, core states=0
atomic orbital=0
Atom type(0) = 8
Skip initialization of the density
TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.1083108213
TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.0001084875
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 OccupyBands /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 763
TOKEN=5 OccupyBands_ESHDF /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp 307
Sorting the bands now:
We will read 4 distinct orbitals.
There are 0 core states and 4 valence states.
TOKEN=6 TileIons /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 291
Rcut = 0.0000000000
dilation = 1
TOKEN=7 bcastSortBands /soft/applications/qmcpack/src/QMCWaveFunctions/einspline_helper.hpp 409
BandInfoGroup::selectBands bigspace has 8 distinct orbitals
BandInfoGroup::selectBands using distinct orbitals [0,4)
Number of distinct bands 4
First Band index 0
First SPO index 0
Size of SPOs 4
AdoptorName = SplineR2RAdoptor
Using real einspline table
NumDistinctOrbitals 4 numOrbs = 4
TwistIndex = 0 TwistAngle -0.0000000000 -0.0000000000 -0.0000000000
HalfG = 0 0 0
TOKEN=8 ReadGvectors_ESHDF /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderReadBands_ESHDF.cpp 669
B-spline mesh factor is 1.0000000000
B-spline mesh size is (216, 216, 216)
Maxmimum number of Gvecs 591889
Using meshsize= 216 216 216
vs input meshsize= 216 216 216
Time to read the table in einspline.tile_100010001.spin_0.tw_0.l0u4.g216x216x216.h5 = 0.0014705650
SplineAdoptorReader initialize_spline_pio 6.0680018625 sec
MEMORY increase 320 MB BsplineSetReader
MEMORY allocated SplineAdoptorReader 320 MB
TIMER EinsplineSetBuilder::ReadBands 6.5235078150
Using Identity for the LCOrbitalSet
Reuse BasisSetBuilder "bspline" type bspline
Building SPOset with basis set.
TOKEN=9 createSPOSetFromXML /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp 42
... ParticleSet::addTable Reuse Table #1 ion0_e
TOKEN=10 OccupyBands /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 763
TOKEN=11 OccupyBands_ESHDF /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp 307
Sorting the bands now:
We will read 1 distinct orbitals.
There are 0 core states and 1 valence states.
Rcut = 0.0000000000
dilation = 1
TOKEN=12 bcastSortBands /soft/applications/qmcpack/src/QMCWaveFunctions/einspline_helper.hpp 409
BandInfoGroup::selectBands bigspace has 8 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
AdoptorName = SplineR2RAdoptor
Using real einspline table
NumDistinctOrbitals 1 numOrbs = 1
TwistIndex = 0 TwistAngle -0.0000000000 -0.0000000000 -0.0000000000
HalfG = 0 0 0
TOKEN=13 ReadGvectors_ESHDF /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderReadBands_ESHDF.cpp 669
B-spline mesh factor is 1.0000000000
B-spline mesh size is (216, 216, 216)
Maxmimum number of Gvecs 591889
Using meshsize= 216 216 216
vs input meshsize= 216 216 216
Time to read the table in einspline.tile_100010001.spin_1.tw_0.l0u1.g216x216x216.h5 = 0.0014892850
SplineAdoptorReader initialize_spline_pio 5.7241434150 sec
MEMORY increase 320 MB BsplineSetReader
MEMORY allocated SplineAdoptorReader 320 MB
TIMER EinsplineSetBuilder::ReadBands 5.8685183350
Using Identity for the LCOrbitalSet
Creating a determinant updet group=0 sposet=updet
Reusing a SPO set updet
Creating a determinant downdet group=1 sposet=downdet
Reusing a SPO set downdet
FermionWF=SlaterDet
BsplineJastrowBuilder adds a functor with cusp = -0.2500000000
size = 8 parameters
cusp = -0.2500000000
rcut = 10.0000000000
Parameter Name Value
uu_0 -3.1204165400 1 1 ON 0
uu_1 -3.3273680710 1 1 ON 1
uu_2 -3.3861918210 1 1 ON 2
uu_3 -3.4213500210 1 1 ON 3
uu_4 -3.4435518290 1 1 ON 4
uu_5 -3.4132656670 1 1 ON 5
uu_6 -3.3706129400 1 1 ON 6
uu_7 0.4935397136 1 1 ON 7
BsplineJastrowBuilder adds a functor with cusp = -0.5000000000
size = 8 parameters
cusp = -0.5000000000
rcut = 10.0000000000
Parameter Name Value
ud_0 -0.5089642766 1 1 ON 0
ud_1 -0.7658614822 1 1 ON 1
ud_2 -0.8227076751 1 1 ON 2
ud_3 -0.7619775439 1 1 ON 3
ud_4 -0.8916078637 1 1 ON 4
ud_5 -1.2370127430 1 1 ON 5
ud_6 -1.0965246110 1 1 ON 6
ud_7 -1.3718141120 1 1 ON 7
Using BsplineBuilder for one-body jastrow with B-spline functions
... ParticleSet::addTable Reuse Table #1 ion0_e
... ParticleSet::addTable Reuse Table #1 ion0_e
size = 8 parameters
cusp = 0.0000000000
rcut = 5.0000000000
Parameter Name Value
eO_0 -0.7143559495 1 1 ON 0
eO_1 -0.6334547058 1 1 ON 1
eO_2 -0.4902761005 1 1 ON 2
eO_3 -0.3610343209 1 1 ON 3
eO_4 -0.2526274114 1 1 ON 4
eO_5 -0.1712097824 1 1 ON 5
eO_6 -0.0707747504 1 1 ON 6
eO_7 -0.1106059180 1 1 ON 7
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
... ParticleSet::addTable Reuse Table #0 e_e
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
CoulombAA for ion0 is not created. Number of particles == 1 and nonPeriodic
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
... ParticleSet::addTable Reuse Table #1 ion0_e
QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
... 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
QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
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
<init source="ion0" target="e">
</init>
=========================================================
Summary of QMC systems
=========================================================
ParticleSetPool has:
ParticleSet e : 0 4 5
5
u 1.0547218140e+01 1.0069044274e+01 1.0379414081e+01
u 1.0046755999e+01 7.7627681647e+00 9.1419289557e+00
u 9.4944934042e+00 1.0763104247e+01 8.9739042435e+00
u 8.6597248576e+00 1.1625811157e+01 9.4843328224e+00
d 7.3127896994e+00 9.3279142588e+00 8.5876000120e+00
ParticleSet ion0 : 0 1
1
O 9.4486306700e+00 9.4486316100e+00 9.4486325500e+00
Hamiltonian h0
Kinetic Kinetic energy
ElecElec CoulombAA source/target e
LocalECP LocalECPotential: ion0
NonLocalECP NonLocalECPotential: ion0
=========================================================
Start VMCSingleOMP
File Root O.q1.dmc.s000 append = no
=========================================================
Adding 16 walkers to 0 existing sets
Total number of walkers: 5.1200000000e+02
Total weight: 5.1200000000e+02
Resetting Properties of the walkers 1 x 13
<vmc function="put">
qmc_counter=0 my_counter=0
time step = 3.0000000000e-01
blocks = 20
steps = 10
substeps = 1
current = 0
target samples = 2.0480000000e+03
walkers/mpi = 16
stepsbetweensamples = 50
<parameter name="blocks" condition="int">20</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">4.0000000000e+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">50</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">50</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">2.0480000000e+03</parameter>
<parameter name="samplesperthread" condition="real">4.0000000000e+00</parameter>
<parameter name="steps" condition="int">10</parameter>
<parameter name="stepsbetweensamples" condition="int">50</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">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">16</parameter>
<parameter name="warmup_steps" condition="int">30</parameter>
<parameter name="warmupsteps" condition="int">30</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
Walker Samples are dumped every 50 steps.
</vmc>
Adding a default LocalEnergyEstimator for the MainEstimator
CloneManager::makeClones makes 16 clones for W/Psi/H.
Cloning methods for both Psi and H are used
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
PbyP moves with drift, using VMCUpdatePbyPWithDriftFast
Total Sample Size =2048
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
Anonymous Buffer size per walker 302
MEMORY increase 0 MB VMCSingleOMP::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 0
time step = 0.3
reference energy = -15.3671
reference variance = 0.460178
====================================================
QMC Execution time = 4.9382049000e-01 secs
Creating DMCMP for the qmc driver
=========================================================
Start DMCOMP
File Root O.q1.dmc.s001 append = no
=========================================================
Using existing walkers
Resetting Properties of the walkers 1 x 13
Cannot make clones again. Use existing 16 clones
Total number of walkers: 2.0480000000e+03
Total weight: 2.0480000000e+03
Creating WalkerController: target number of walkers = 2048
Using WalkerControlMPI for dynamic population control.
START ALL OVER
WalkerControlBase parameters
maxCopy = 2
Max Walkers per node 129
Min Walkers per node 13
QMC counter = 1
time step = 4.0000000000e-02
effective time step = 4.0000000000e-02
trial energy = -1.5367112277e+01
reference energy = -1.5367112277e+01
Feedback = 1.0000000000e+00
reference variance = 4.6017795870e-01
target walkers = 2048
branch cutoff = 5.0000000000e+01 7.5000000000e+01
Max and mimum walkers per node= 129 13
QMC Status (BranchMode) = 0000001101
Initial partition of walkers on a node: 0 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 64
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 = -15.3809
Energy Variance = 0.464057
Fluctuating population
Persistent walkers are killed after 1 MC sweeps
BranchInterval = 1
Steps per block = 4
Number of blocks = 400
DMC Engine Initialization = 2.2444280000e-02 secs
Warmup is completed after 100
TauEff = 3.6724592787e-02
TauEff/Tau = 9.1811481966e-01
Etrial = -1.5406320731e+01
Running average of energy = -1.5396494263e+01
Variance = 2.3882160372e-01
branch cutoff = 1.0000000000e+01 1.5000000000e+01
====================================================
SimpleFixedNodeBranch::finalize after a DMC block
QMC counter = 1
time step = 0.04
effective time step = 0.0367569
trial energy = -15.4138
reference energy = -15.3992
reference variance = 0.238822
target walkers = 2048
branch cutoff = 10 15
Max and mimum walkers per node= 129 13
Feedback = 1
QMC Status (BranchMode) = 0000001111
====================================================
QMC Execution time = 1.7080399329e+01 secs
Reusing DMCOMP
BRANCH resetRun
SimpleFixedNodeBranch::resetRun detected changes in <parameter>'s
BranchMode : 0000001111 0000001111
WalkerControlBase parameters
maxCopy = 2
Max Walkers per node 129
Min Walkers per node 13
iParam (old): 0 1 1 2048 129 13 1 0
iParam (new): 40 1 1 2048 129 13 1 0
vParam (old): 4.0000000000e-02 3.6756911073e-02 -1.5413764607e+01 -1.5399222422e+01 -1.5400486041e+01 1.5000000000e+01 1.0000000000e+01 2.0000000000e-01 2.3882160372e-01 -2.3114234118e+04 1.5010000000e+03 1.0000000000e+00 1.0000000000e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00
vParam (new): 2.0000000000e-02 3.6756911073e-02 -1.5413764607e+01 -1.5399222422e+01 -1.5400486041e+01 1.5000000000e+01 1.0000000000e+01 2.0000000000e-01 2.3882160372e-01 -2.3114234118e+04 1.5010000000e+03 1.0000000000e+00 1.0000000000e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00
SimpleFixedNodeBranch::checkParameters
Average Energy of a population = -15.3951
Energy Variance = 0.496915
=========================================================
Start DMCOMP
File Root O.q1.dmc.s002 append = no
=========================================================
Using existing walkers
Resetting Properties of the walkers 1 x 13
Cannot make clones again. Use existing 16 clones
SimpleFixedNodeBranch::checkParameters
Average Energy of a population = -15.3972
Energy Variance = 0.487584
Fluctuating population
Persistent walkers are killed after 1 MC sweeps
BranchInterval = 1
Steps per block = 8
Number of blocks = 400
DMC Engine Initialization = 2.1288675000e-03 secs
Warmup is completed after 40
TauEff = 1.9272395392e-02
TauEff/Tau = 9.6361976962e-01
Etrial = -1.5428332792e+01
Running average of energy = -1.5394953140e+01
Variance = 2.4186419499e-01
branch cutoff = 1.0000000000e+01 1.5000000000e+01
====================================================
SimpleFixedNodeBranch::finalize after a DMC block
QMC counter = 2
time step = 0.02
effective time step = 0.0192888
trial energy = -15.4064
reference energy = -15.3971
reference variance = 0.241864
target walkers = 2048
branch cutoff = 10 15
Max and mimum walkers per node= 129 13
Feedback = 1
QMC Status (BranchMode) = 0000001111
====================================================
QMC Execution time = 2.2609845990e+01 secs
Reusing DMCOMP
BRANCH resetRun
SimpleFixedNodeBranch::resetRun detected changes in <parameter>'s
BranchMode : 0000001111 0000001111
WalkerControlBase parameters
maxCopy = 2
Max Walkers per node 129
Min Walkers per node 13
iParam (old): 0 1 2 2048 129 13 1 0
iParam (new): 80 1 2 2048 129 13 1 0
vParam (old): 2.0000000000e-02 1.9288781467e-02 -1.5406357587e+01 -1.5397123013e+01 -1.5396931458e+01 1.5000000000e+01 1.0000000000e+01 2.0000000000e-01 2.4186419499e-01 -4.8670305653e+04 3.1610000000e+03 1.0000000000e+00 1.0000000000e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00
vParam (new): 1.0000000000e-02 1.9288781467e-02 -1.5406357587e+01 -1.5397123013e+01 -1.5396931458e+01 1.5000000000e+01 1.0000000000e+01 2.0000000000e-01 2.4186419499e-01 -4.8670305653e+04 3.1610000000e+03 1.0000000000e+00 1.0000000000e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00
SimpleFixedNodeBranch::checkParameters
Average Energy of a population = -15.3963
Energy Variance = 0.478809
=========================================================
Start DMCOMP
File Root O.q1.dmc.s003 append = no
=========================================================
Using existing walkers
Resetting Properties of the walkers 1 x 13
Cannot make clones again. Use existing 16 clones
SimpleFixedNodeBranch::checkParameters
Average Energy of a population = -15.3863
Energy Variance = 0.460122
Fluctuating population
Persistent walkers are killed after 1 MC sweeps
BranchInterval = 1
Steps per block = 16
Number of blocks = 400
DMC Engine Initialization = 2.1673087500e-03 secs
Warmup is completed after 80
TauEff = 9.8531245985e-03
TauEff/Tau = 9.8531245985e-01
Etrial = -1.5425072351e+01
Running average of energy = -1.5398493930e+01
Variance = 2.2889027952e-01
branch cutoff = 1.0000000000e+01 1.5000000000e+01
====================================================
SimpleFixedNodeBranch::finalize after a DMC block
QMC counter = 3
time step = 0.01
effective time step = 0.00985251
trial energy = -15.4008
reference energy = -15.3959
reference variance = 0.22889
target walkers = 2048
branch cutoff = 10 15
Max and mimum walkers per node= 129 13
Feedback = 1
QMC Status (BranchMode) = 0000001111
====================================================
QMC Execution time = 3.3850416532e+01 secs
Reusing DMCOMP
BRANCH resetRun
SimpleFixedNodeBranch::resetRun detected changes in <parameter>'s
BranchMode : 0000001111 0000001111
WalkerControlBase parameters
maxCopy = 2
Max Walkers per node 129
Min Walkers per node 13
iParam (old): 0 1 3 2048 129 13 1 0
iParam (new): 160 1 3 2048 129 13 1 0
vParam (old): 1.0000000000e-02 9.8525120244e-03 -1.5400763766e+01 -1.5395892836e+01 -1.5392585152e+01 1.5000000000e+01 1.0000000000e+01 2.0000000000e-01 2.2889027952e-01 -9.7317435309e+04 6.3210000000e+03 1.0000000000e+00 1.0000000000e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00
vParam (new): 5.0000000000e-03 9.8525120244e-03 -1.5400763766e+01 -1.5395892836e+01 -1.5392585152e+01 1.5000000000e+01 1.0000000000e+01 2.0000000000e-01 2.2889027952e-01 -9.7317435309e+04 6.3210000000e+03 1.0000000000e+00 1.0000000000e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00
SimpleFixedNodeBranch::checkParameters
Average Energy of a population = -15.3918
Energy Variance = 0.503453
=========================================================
Start DMCOMP
File Root O.q1.dmc.s004 append = no
=========================================================
Using existing walkers
Resetting Properties of the walkers 1 x 13
Cannot make clones again. Use existing 16 clones
SimpleFixedNodeBranch::checkParameters
Average Energy of a population = -15.3945
Energy Variance = 0.484198
Fluctuating population
Persistent walkers are killed after 1 MC sweeps
BranchInterval = 1
Steps per block = 32
Number of blocks = 400
DMC Engine Initialization = 2.0561312500e-03 secs
Warmup is completed after 160
TauEff = 4.9708495610e-03
TauEff/Tau = 9.9416991219e-01
Etrial = -1.5385859856e+01
Running average of energy = -1.5398768109e+01
Variance = 2.2490096012e-01
branch cutoff = 1.0000000000e+01 1.5000000000e+01
====================================================
SimpleFixedNodeBranch::finalize after a DMC block
QMC counter = 4
time step = 0.005
effective time step = 0.00497035
trial energy = -15.4107
reference energy = -15.3961
reference variance = 0.224901
target walkers = 2048
branch cutoff = 10 15
Max and mimum walkers per node= 129 13
Feedback = 1
QMC Status (BranchMode) = 0000001111
====================================================
QMC Execution time = 5.6215180727e+01 secs
Reusing DMCOMP
BRANCH resetRun
SimpleFixedNodeBranch::resetRun detected changes in <parameter>'s
BranchMode : 0000001111 0000001111
WalkerControlBase parameters
maxCopy = 2
Max Walkers per node 129
Min Walkers per node 13
iParam (old): 0 1 4 2048 129 13 1 0
iParam (new): 320 1 4 2048 129 13 1 0
vParam (old): 5.0000000000e-03 4.9703463113e-03 -1.5410662796e+01 -1.5396120611e+01 -1.5403224255e+01 1.5000000000e+01 1.0000000000e+01 2.0000000000e-01 2.2490096012e-01 -1.9462236775e+05 1.2641000000e+04 1.0000000000e+00 1.0000000000e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00
vParam (new): 2.5000000000e-03 4.9703463113e-03 -1.5410662796e+01 -1.5396120611e+01 -1.5403224255e+01 1.5000000000e+01 1.0000000000e+01 2.0000000000e-01 2.2490096012e-01 -1.9462236775e+05 1.2641000000e+04 1.0000000000e+00 1.0000000000e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00
SimpleFixedNodeBranch::checkParameters
Average Energy of a population = -15.403
Energy Variance = 0.467672
=========================================================
Start DMCOMP
File Root O.q1.dmc.s005 append = no
=========================================================
Using existing walkers
Resetting Properties of the walkers 1 x 13
Cannot make clones again. Use existing 16 clones
SimpleFixedNodeBranch::checkParameters
Average Energy of a population = -15.3969
Energy Variance = 0.467239
Fluctuating population
Persistent walkers are killed after 1 MC sweeps
BranchInterval = 1
Steps per block = 64
Number of blocks = 400
DMC Engine Initialization = 2.0780937500e-03 secs
Warmup is completed after 320
TauEff = 2.4940243054e-03
TauEff/Tau = 9.9760972217e-01
Etrial = -1.5387089280e+01
Running average of energy = -1.5392394984e+01
Variance = 2.2859343846e-01
branch cutoff = 1.0000000000e+01 1.5000000000e+01
====================================================
SimpleFixedNodeBranch::finalize after a DMC block
QMC counter = 5
time step = 0.0025
effective time step = 0.00249415
trial energy = -15.3914
reference energy = -15.3963
reference variance = 0.228593
target walkers = 2048
branch cutoff = 10 15
Max and mimum walkers per node= 129 13
Feedback = 1
QMC Status (BranchMode) = 0000001111
====================================================
QMC Execution time = 1.0157233259e+02 secs
Total Execution time = 2.3200248236e+02 secs
=========================================================
A new xml input file : O.q1.dmc.s005.cont.xml
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