mirror of https://github.com/QMCPACK/qmcpack.git
2047 lines
82 KiB
Plaintext
2047 lines
82 KiB
Plaintext
Input file(s): O.q0.opt.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.q0.opt.in.xml
|
|
|
|
Project = O.q0.opt
|
|
date = 2016-06-06 19:38:30 UTC
|
|
host = Q02-I3-J04.vesta.itd
|
|
user = krogel
|
|
|
|
DO NOT READ DENSITY
|
|
Offset for the random number seeds based on time 310
|
|
Random number offset = 310 seeds = 2069-6329
|
|
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=6, 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 0.1360903638
|
|
TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.0001081412
|
|
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 = 0.0014462800
|
|
SplineAdoptorReader initialize_spline_pio 6.0589048200 sec
|
|
MEMORY increase 320 MB BsplineSetReader
|
|
MEMORY allocated SplineAdoptorReader 320 MB
|
|
TIMER EinsplineSetBuilder::ReadBands 6.4012390538
|
|
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 2 distinct orbitals.
|
|
There are 0 core states and 2 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 [0,2)
|
|
Number of distinct bands 2
|
|
First Band index 0
|
|
First SPO index 0
|
|
Size of SPOs 2
|
|
AdoptorName = SplineR2RAdoptor
|
|
Using real einspline table
|
|
NumDistinctOrbitals 2 numOrbs = 2
|
|
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.l0u2.g216x216x216.h5 = 0.0014245575
|
|
SplineAdoptorReader initialize_spline_pio 5.8162394550 sec
|
|
MEMORY increase 320 MB BsplineSetReader
|
|
MEMORY allocated SplineAdoptorReader 320 MB
|
|
TIMER EinsplineSetBuilder::ReadBands 5.9554986450
|
|
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 0.0000000000 1 1 ON 0
|
|
uu_1 0.0000000000 1 1 ON 1
|
|
uu_2 0.0000000000 1 1 ON 2
|
|
uu_3 0.0000000000 1 1 ON 3
|
|
uu_4 0.0000000000 1 1 ON 4
|
|
uu_5 0.0000000000 1 1 ON 5
|
|
uu_6 0.0000000000 1 1 ON 6
|
|
uu_7 0.0000000000 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 0.0000000000 1 1 ON 0
|
|
ud_1 0.0000000000 1 1 ON 1
|
|
ud_2 0.0000000000 1 1 ON 2
|
|
ud_3 0.0000000000 1 1 ON 3
|
|
ud_4 0.0000000000 1 1 ON 4
|
|
ud_5 0.0000000000 1 1 ON 5
|
|
ud_6 0.0000000000 1 1 ON 6
|
|
ud_7 0.0000000000 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 0.0000000000 1 1 ON 0
|
|
eO_1 0.0000000000 1 1 ON 1
|
|
eO_2 0.0000000000 1 1 ON 2
|
|
eO_3 0.0000000000 1 1 ON 3
|
|
eO_4 0.0000000000 1 1 ON 4
|
|
eO_5 0.0000000000 1 1 ON 5
|
|
eO_6 0.0000000000 1 1 ON 6
|
|
eO_7 0.0000000000 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 6
|
|
|
|
6
|
|
|
|
u 9.4537950083e+00 7.3965552699e+00 8.7678602074e+00
|
|
u 1.0350296390e+01 6.5219018409e+00 9.4167452957e+00
|
|
u 1.0137004696e+01 9.9662593376e+00 8.1074345405e+00
|
|
u 8.5680929244e+00 7.3356275200e+00 7.9112505492e+00
|
|
d 9.8507431793e+00 8.7019813906e+00 1.1987567993e+01
|
|
d 9.6945372442e+00 9.3058863587e+00 9.6673787986e+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
|
|
Loop execution max-interations = 12
|
|
|
|
=========================================================
|
|
Start QMCFixedSampleLinearOptimize
|
|
File Root O.q0.opt.s000 append = no
|
|
=========================================================
|
|
Skip QMCDriver::putQMCInfo
|
|
Resetting Properties of the walkers 1 x 13
|
|
Adding 16 walkers to 0 existing sets
|
|
Total number of walkers: 5.1200000000e+02
|
|
Total weight: 5.1200000000e+02
|
|
|
|
=========================================================
|
|
Start VMCSingleOMP
|
|
File Root O.q0.opt.s000 append = no
|
|
=========================================================
|
|
Using the current 16 walkers.
|
|
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 = 200
|
|
steps = 1
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 5.1200000000e+04
|
|
walkers/mpi = 16
|
|
|
|
stepsbetweensamples = 2
|
|
<parameter name="blocks" condition="int">200</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">1.0000000000e+02</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">2</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">2</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">5.1200000000e+04</parameter>
|
|
<parameter name="samplesperthread" condition="real">1.0000000000e+02</parameter>
|
|
<parameter name="steps" condition="int">1</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">2</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">no</parameter>
|
|
<parameter name="usedrift" condition="string">no</parameter>
|
|
<parameter name="walkers" condition="int">16</parameter>
|
|
<parameter name="warmup_steps" condition="int">50</parameter>
|
|
<parameter name="warmupsteps" condition="int">50</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 2 steps.
|
|
</vmc>
|
|
Adding a default LocalEnergyEstimator for the MainEstimator
|
|
Using QMCCostFunctionOMP::QMCCostFunctionOMP
|
|
Adding a default LocalEnergyEstimator for the MainEstimator
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="200">
|
|
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 |psi^2|, using VMCUpdatePbyP
|
|
|
|
Total Sample Size =51200
|
|
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 389
|
|
MEMORY increase 0 MB VMCSingleOMP::resetRun
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 0
|
|
time step = 0.3
|
|
reference energy = -15.7063
|
|
reference variance = 0.916508
|
|
====================================================
|
|
Execution time = 5.5314491125e+00
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot O.q0.opt.s000
|
|
QMCCostFunctionOMP is created with 16
|
|
Loading configuration from MCWalkerConfiguration::SampleStack
|
|
number of walkers before load 16
|
|
Using Nonlocal PP in Opt: NonLocalECP
|
|
number of walkers after load: 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100
|
|
Using buffers for temporary storage in QMCCostFunction.
|
|
|
|
Memory usage:
|
|
Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB
|
|
Deriv,HDerivRecord: 9.2160000000e-01 MB
|
|
Buffer memory cost: MB/walker MB/total
|
|
Orbitals only: 1.6000000000e-04 2.5600000000e-01
|
|
Orbitals + dervs: 5.7600000000e-04 9.2160000000e-01
|
|
Inverse: 0.0000000000e+00 0.0000000000e+00
|
|
Determinants: 0.0000000000e+00 0.0000000000e+00
|
|
VMC Eavg = -1.5738698623e+01
|
|
VMC Evar = 8.9282315220e-01
|
|
Total weights = 5.1200000000e+04
|
|
Execution time = 1.8101211875e-01
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="51200">
|
|
<log>
|
|
Iteration: 1/1
|
|
od_largest 2.1013247930e+01
|
|
stabilityBase -1.6000000000e+01
|
|
stabilizerScale 1.0000000000e+00
|
|
Using XS:-1.6000000000e+01 0 0
|
|
Good Step. Largest LM parameter change:5.3335182160e-01
|
|
OldCost: 8.9282315220e-01 NewCost: 3.6002920738e-01 Delta Cost:-5.3279394482e-01
|
|
Current ene: -1.5845425810e+01
|
|
Current var: 3.2161102035e-01
|
|
Current ene_urw: -1.5795913777e+01
|
|
Current var_urw: 3.6002920738e-01
|
|
Setting new Parameters
|
|
ERROR Execution time = 6.1747499362e+00
|
|
</log>
|
|
<optVariables href="O.q0.opt.s000.opt.xml">
|
|
uu_0 2.8474447692e-01 1 1 ON 0
|
|
uu_1 8.0781448756e-02 1 1 ON 1
|
|
uu_2 3.8172313471e-02 1 1 ON 2
|
|
uu_3 1.6643089433e-02 1 1 ON 3
|
|
uu_4 1.5307948310e-02 1 1 ON 4
|
|
uu_5 6.1250180752e-03 1 1 ON 5
|
|
uu_6 4.1707925060e-02 1 1 ON 6
|
|
uu_7 -4.0086603978e-02 1 1 ON 7
|
|
ud_0 3.1981204830e-01 1 1 ON 8
|
|
ud_1 7.0242038224e-02 1 1 ON 9
|
|
ud_2 4.0392144286e-02 1 1 ON 10
|
|
ud_3 1.6464503520e-02 1 1 ON 11
|
|
ud_4 2.0877267960e-02 1 1 ON 12
|
|
ud_5 1.3567054031e-02 1 1 ON 13
|
|
ud_6 2.2446735462e-02 1 1 ON 14
|
|
ud_7 2.5848924916e-02 1 1 ON 15
|
|
eO_0 -5.3335182160e-01 1 1 ON 16
|
|
eO_1 -4.4489305162e-01 1 1 ON 17
|
|
eO_2 -3.1017939080e-01 1 1 ON 18
|
|
eO_3 -1.9000244036e-01 1 1 ON 19
|
|
eO_4 -1.1183520630e-01 1 1 ON 20
|
|
eO_5 -5.7984150245e-02 1 1 ON 21
|
|
eO_6 -2.5875814990e-02 1 1 ON 22
|
|
eO_7 -7.6931276201e-03 1 1 ON 23
|
|
</optVariables>
|
|
Restore the number of walkers to 16, removing 84 walkers.
|
|
</opt>
|
|
</optimization-report>
|
|
QMC Execution time = 6.1961078612e+00 secs
|
|
Reusing QMCFixedSampleLinearOptimize
|
|
Using QMCCostFunctionOMP::QMCCostFunctionOMP
|
|
|
|
=========================================================
|
|
Start QMCFixedSampleLinearOptimize
|
|
File Root O.q0.opt.s001 append = no
|
|
=========================================================
|
|
Skip QMCDriver::putQMCInfo
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
=========================================================
|
|
Start VMCSingleOMP
|
|
File Root O.q0.opt.s001 append = no
|
|
=========================================================
|
|
Using existing walkers
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
<vmc function="put">
|
|
qmc_counter=1 my_counter=1
|
|
time step = 3.0000000000e-01
|
|
blocks = 200
|
|
steps = 1
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 5.1200000000e+04
|
|
walkers/mpi = 16
|
|
|
|
stepsbetweensamples = 2
|
|
<parameter name="blocks" condition="int">200</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">1.0000000000e+02</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">2</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">2</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">5.1200000000e+04</parameter>
|
|
<parameter name="samplesperthread" condition="real">1.0000000000e+02</parameter>
|
|
<parameter name="steps" condition="int">1</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">2</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">no</parameter>
|
|
<parameter name="usedrift" condition="string">no</parameter>
|
|
<parameter name="walkers" condition="int">1</parameter>
|
|
<parameter name="warmup_steps" condition="int">50</parameter>
|
|
<parameter name="warmupsteps" condition="int">50</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 2 steps.
|
|
</vmc>
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="200">
|
|
Cannot make clones again. Use existing 16 clones
|
|
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
Total Sample Size =51200
|
|
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 1
|
|
time step = 0.3
|
|
reference energy = -15.8394
|
|
reference variance = 0.521346
|
|
====================================================
|
|
Execution time = 5.5205675312e+00
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot O.q0.opt.s001
|
|
QMCCostFunctionOMP is created with 16
|
|
Loading configuration from MCWalkerConfiguration::SampleStack
|
|
number of walkers before load 16
|
|
Using Nonlocal PP in Opt: NonLocalECP
|
|
number of walkers after load: 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100
|
|
Using buffers for temporary storage in QMCCostFunction.
|
|
|
|
Memory usage:
|
|
Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB
|
|
Deriv,HDerivRecord: 9.2160000000e-01 MB
|
|
Buffer memory cost: MB/walker MB/total
|
|
Orbitals only: 1.6000000000e-04 2.5600000000e-01
|
|
Orbitals + dervs: 5.7600000000e-04 9.2160000000e-01
|
|
Inverse: 0.0000000000e+00 0.0000000000e+00
|
|
Determinants: 0.0000000000e+00 0.0000000000e+00
|
|
VMC Eavg = -1.5849989648e+01
|
|
VMC Evar = 3.1657556858e-01
|
|
Total weights = 5.1200000000e+04
|
|
Execution time = 1.7836935250e-01
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="51200">
|
|
<log>
|
|
Iteration: 1/1
|
|
od_largest 1.6992063425e+01
|
|
stabilityBase -1.6000000000e+01
|
|
stabilizerScale 1.0000000000e+00
|
|
Using XS:-1.6000000000e+01 0 0
|
|
Good Step. Largest LM parameter change:2.2199364677e-01
|
|
OldCost: 3.1657556858e-01 NewCost: 2.9282764157e-01 Delta Cost:-2.3747927007e-02
|
|
Current ene: -1.5863907355e+01
|
|
Current var: 2.8567101983e-01
|
|
Current ene_urw: -1.5854259078e+01
|
|
Current var_urw: 2.9282764157e-01
|
|
Setting new Parameters
|
|
ERROR Execution time = 6.1580935350e+00
|
|
</log>
|
|
<optVariables href="O.q0.opt.s001.opt.xml">
|
|
uu_0 3.4761179172e-01 1 1 ON 0
|
|
uu_1 1.4662705380e-01 1 1 ON 1
|
|
uu_2 5.9154535576e-02 1 1 ON 2
|
|
uu_3 3.4629741275e-02 1 1 ON 3
|
|
uu_4 2.5344470786e-02 1 1 ON 4
|
|
uu_5 2.6338114299e-02 1 1 ON 5
|
|
uu_6 5.5270756340e-02 1 1 ON 6
|
|
uu_7 -5.5135608431e-03 1 1 ON 7
|
|
ud_0 3.4251094046e-01 1 1 ON 8
|
|
ud_1 7.3148095511e-02 1 1 ON 9
|
|
ud_2 -5.5204449613e-03 1 1 ON 10
|
|
ud_3 -2.6702515924e-02 1 1 ON 11
|
|
ud_4 -3.1721036475e-02 1 1 ON 12
|
|
ud_5 -2.6007021802e-02 1 1 ON 13
|
|
ud_6 -1.4480359326e-02 1 1 ON 14
|
|
ud_7 -5.0885676909e-02 1 1 ON 15
|
|
eO_0 -7.5534546837e-01 1 1 ON 16
|
|
eO_1 -6.5093550845e-01 1 1 ON 17
|
|
eO_2 -4.7044727392e-01 1 1 ON 18
|
|
eO_3 -2.9334766546e-01 1 1 ON 19
|
|
eO_4 -1.6534366673e-01 1 1 ON 20
|
|
eO_5 -8.0804075762e-02 1 1 ON 21
|
|
eO_6 -3.3224596763e-02 1 1 ON 22
|
|
eO_7 -1.2626061514e-03 1 1 ON 23
|
|
</optVariables>
|
|
Restore the number of walkers to 16, removing 84 walkers.
|
|
</opt>
|
|
</optimization-report>
|
|
QMC Execution time = 6.1788636713e+00 secs
|
|
Reusing QMCFixedSampleLinearOptimize
|
|
Using QMCCostFunctionOMP::QMCCostFunctionOMP
|
|
|
|
=========================================================
|
|
Start QMCFixedSampleLinearOptimize
|
|
File Root O.q0.opt.s002 append = no
|
|
=========================================================
|
|
Skip QMCDriver::putQMCInfo
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
=========================================================
|
|
Start VMCSingleOMP
|
|
File Root O.q0.opt.s002 append = no
|
|
=========================================================
|
|
Using existing walkers
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
<vmc function="put">
|
|
qmc_counter=2 my_counter=2
|
|
time step = 3.0000000000e-01
|
|
blocks = 200
|
|
steps = 1
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 5.1200000000e+04
|
|
walkers/mpi = 16
|
|
|
|
stepsbetweensamples = 2
|
|
<parameter name="blocks" condition="int">200</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">1.0000000000e+02</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">2</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">2</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">5.1200000000e+04</parameter>
|
|
<parameter name="samplesperthread" condition="real">1.0000000000e+02</parameter>
|
|
<parameter name="steps" condition="int">1</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">2</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">no</parameter>
|
|
<parameter name="usedrift" condition="string">no</parameter>
|
|
<parameter name="walkers" condition="int">1</parameter>
|
|
<parameter name="warmup_steps" condition="int">50</parameter>
|
|
<parameter name="warmupsteps" condition="int">50</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 2 steps.
|
|
</vmc>
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="200">
|
|
Cannot make clones again. Use existing 16 clones
|
|
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
Total Sample Size =51200
|
|
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 2
|
|
time step = 0.3
|
|
reference energy = -15.8308
|
|
reference variance = 0.590901
|
|
====================================================
|
|
Execution time = 5.5189886712e+00
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot O.q0.opt.s002
|
|
QMCCostFunctionOMP is created with 16
|
|
Loading configuration from MCWalkerConfiguration::SampleStack
|
|
number of walkers before load 16
|
|
Using Nonlocal PP in Opt: NonLocalECP
|
|
number of walkers after load: 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100
|
|
Using buffers for temporary storage in QMCCostFunction.
|
|
|
|
Memory usage:
|
|
Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB
|
|
Deriv,HDerivRecord: 9.2160000000e-01 MB
|
|
Buffer memory cost: MB/walker MB/total
|
|
Orbitals only: 1.6000000000e-04 2.5600000000e-01
|
|
Orbitals + dervs: 5.7600000000e-04 9.2160000000e-01
|
|
Inverse: 0.0000000000e+00 0.0000000000e+00
|
|
Determinants: 0.0000000000e+00 0.0000000000e+00
|
|
VMC Eavg = -1.5866141121e+01
|
|
VMC Evar = 3.0285578257e-01
|
|
Total weights = 5.1200000000e+04
|
|
Execution time = 1.7633687875e-01
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="51200">
|
|
<log>
|
|
Iteration: 1/1
|
|
od_largest 2.2278726700e+01
|
|
stabilityBase -1.6000000000e+01
|
|
stabilizerScale 1.0000000000e+00
|
|
Using XS:-1.6000000000e+01 0 0
|
|
Good Step. Largest LM parameter change:1.0419713536e-02
|
|
OldCost: 3.0285578257e-01 NewCost: 3.0281004339e-01 Delta Cost:-4.5739177292e-05
|
|
Current ene: -1.5865626544e+01
|
|
Current var: 3.0315251130e-01
|
|
Current ene_urw: -1.5866114751e+01
|
|
Current var_urw: 3.0281004339e-01
|
|
Setting new Parameters
|
|
ERROR Execution time = 6.1612911450e+00
|
|
</log>
|
|
<optVariables href="O.q0.opt.s002.opt.xml">
|
|
uu_0 3.3899359421e-01 1 1 ON 0
|
|
uu_1 1.3874720354e-01 1 1 ON 1
|
|
uu_2 5.2869834019e-02 1 1 ON 2
|
|
uu_3 2.9124387482e-02 1 1 ON 3
|
|
uu_4 1.9764434836e-02 1 1 ON 4
|
|
uu_5 1.9581713654e-02 1 1 ON 5
|
|
uu_6 5.0531560370e-02 1 1 ON 6
|
|
uu_7 -1.1401361246e-02 1 1 ON 7
|
|
ud_0 3.4220107874e-01 1 1 ON 8
|
|
ud_1 7.3952861553e-02 1 1 ON 9
|
|
ud_2 -2.5928015948e-03 1 1 ON 10
|
|
ud_3 -2.3219702791e-02 1 1 ON 11
|
|
ud_4 -2.8528912679e-02 1 1 ON 12
|
|
ud_5 -2.3789435206e-02 1 1 ON 13
|
|
ud_6 -1.0210590969e-02 1 1 ON 14
|
|
ud_7 -5.0746996126e-02 1 1 ON 15
|
|
eO_0 -7.4492575483e-01 1 1 ON 16
|
|
eO_1 -6.4158514707e-01 1 1 ON 17
|
|
eO_2 -4.6314689102e-01 1 1 ON 18
|
|
eO_3 -2.8891878973e-01 1 1 ON 19
|
|
eO_4 -1.6359538339e-01 1 1 ON 20
|
|
eO_5 -8.0814656117e-02 1 1 ON 21
|
|
eO_6 -3.4578844992e-02 1 1 ON 22
|
|
eO_7 -2.2653376326e-03 1 1 ON 23
|
|
</optVariables>
|
|
Restore the number of walkers to 16, removing 84 walkers.
|
|
</opt>
|
|
</optimization-report>
|
|
QMC Execution time = 6.1821040688e+00 secs
|
|
Reusing QMCFixedSampleLinearOptimize
|
|
Using QMCCostFunctionOMP::QMCCostFunctionOMP
|
|
|
|
=========================================================
|
|
Start QMCFixedSampleLinearOptimize
|
|
File Root O.q0.opt.s003 append = no
|
|
=========================================================
|
|
Skip QMCDriver::putQMCInfo
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
=========================================================
|
|
Start VMCSingleOMP
|
|
File Root O.q0.opt.s003 append = no
|
|
=========================================================
|
|
Using existing walkers
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
<vmc function="put">
|
|
qmc_counter=3 my_counter=3
|
|
time step = 3.0000000000e-01
|
|
blocks = 200
|
|
steps = 1
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 5.1200000000e+04
|
|
walkers/mpi = 16
|
|
|
|
stepsbetweensamples = 2
|
|
<parameter name="blocks" condition="int">200</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">1.0000000000e+02</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">2</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">2</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">5.1200000000e+04</parameter>
|
|
<parameter name="samplesperthread" condition="real">1.0000000000e+02</parameter>
|
|
<parameter name="steps" condition="int">1</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">2</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">no</parameter>
|
|
<parameter name="usedrift" condition="string">no</parameter>
|
|
<parameter name="walkers" condition="int">1</parameter>
|
|
<parameter name="warmup_steps" condition="int">50</parameter>
|
|
<parameter name="warmupsteps" condition="int">50</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 2 steps.
|
|
</vmc>
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="200">
|
|
Cannot make clones again. Use existing 16 clones
|
|
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
Total Sample Size =51200
|
|
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 3
|
|
time step = 0.3
|
|
reference energy = -15.884
|
|
reference variance = 0.504362
|
|
====================================================
|
|
Execution time = 5.5236498312e+00
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot O.q0.opt.s003
|
|
QMCCostFunctionOMP is created with 16
|
|
Loading configuration from MCWalkerConfiguration::SampleStack
|
|
number of walkers before load 16
|
|
Using Nonlocal PP in Opt: NonLocalECP
|
|
number of walkers after load: 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100
|
|
Using buffers for temporary storage in QMCCostFunction.
|
|
|
|
Memory usage:
|
|
Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB
|
|
Deriv,HDerivRecord: 9.2160000000e-01 MB
|
|
Buffer memory cost: MB/walker MB/total
|
|
Orbitals only: 1.6000000000e-04 2.5600000000e-01
|
|
Orbitals + dervs: 5.7600000000e-04 9.2160000000e-01
|
|
Inverse: 0.0000000000e+00 0.0000000000e+00
|
|
Determinants: 0.0000000000e+00 0.0000000000e+00
|
|
VMC Eavg = -1.5871976075e+01
|
|
VMC Evar = 2.7381026122e-01
|
|
Total weights = 5.1200000000e+04
|
|
Execution time = 1.7712341625e-01
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="51200">
|
|
<log>
|
|
Iteration: 1/1
|
|
od_largest 2.5768661979e+01
|
|
stabilityBase -1.6000000000e+01
|
|
stabilizerScale 1.0000000000e+00
|
|
Using XS:-1.6000000000e+01 0 0
|
|
Good Step. Largest LM parameter change:2.6780471386e-02
|
|
OldCost: 2.7381026122e-01 NewCost: 2.7372048009e-01 Delta Cost:-8.9781134006e-05
|
|
Current ene: -1.5871398484e+01
|
|
Current var: 2.7422628061e-01
|
|
Current ene_urw: -1.5872080739e+01
|
|
Current var_urw: 2.7372048009e-01
|
|
Setting new Parameters
|
|
ERROR Execution time = 6.1577367450e+00
|
|
</log>
|
|
<optVariables href="O.q0.opt.s003.opt.xml">
|
|
uu_0 3.1221312282e-01 1 1 ON 0
|
|
uu_1 1.1292164884e-01 1 1 ON 1
|
|
uu_2 2.9232976351e-02 1 1 ON 2
|
|
uu_3 6.7481266169e-03 1 1 ON 3
|
|
uu_4 -3.0261086442e-03 1 1 ON 4
|
|
uu_5 -3.7258670842e-03 1 1 ON 5
|
|
uu_6 3.1554619667e-02 1 1 ON 6
|
|
uu_7 -3.7520693563e-02 1 1 ON 7
|
|
ud_0 3.4203564334e-01 1 1 ON 8
|
|
ud_1 7.5486127118e-02 1 1 ON 9
|
|
ud_2 1.9019663356e-03 1 1 ON 10
|
|
ud_3 -1.7977711675e-02 1 1 ON 11
|
|
ud_4 -2.3446742445e-02 1 1 ON 12
|
|
ud_5 -1.9545923500e-02 1 1 ON 13
|
|
ud_6 -5.8688324857e-03 1 1 ON 14
|
|
ud_7 -4.6327694876e-02 1 1 ON 15
|
|
eO_0 -7.2819784741e-01 1 1 ON 16
|
|
eO_1 -6.2620031831e-01 1 1 ON 17
|
|
eO_2 -4.5068906249e-01 1 1 ON 18
|
|
eO_3 -2.8043687107e-01 1 1 ON 19
|
|
eO_4 -1.5911496166e-01 1 1 ON 20
|
|
eO_5 -7.9070047809e-02 1 1 ON 21
|
|
eO_6 -3.4422902005e-02 1 1 ON 22
|
|
eO_7 -2.0596591696e-03 1 1 ON 23
|
|
</optVariables>
|
|
Restore the number of walkers to 16, removing 84 walkers.
|
|
</opt>
|
|
</optimization-report>
|
|
QMC Execution time = 6.1787735388e+00 secs
|
|
Reusing QMCFixedSampleLinearOptimize
|
|
Using QMCCostFunctionOMP::QMCCostFunctionOMP
|
|
|
|
=========================================================
|
|
Start QMCFixedSampleLinearOptimize
|
|
File Root O.q0.opt.s004 append = no
|
|
=========================================================
|
|
Skip QMCDriver::putQMCInfo
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
=========================================================
|
|
Start VMCSingleOMP
|
|
File Root O.q0.opt.s004 append = no
|
|
=========================================================
|
|
Using existing walkers
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
<vmc function="put">
|
|
qmc_counter=4 my_counter=4
|
|
time step = 3.0000000000e-01
|
|
blocks = 200
|
|
steps = 1
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 5.1200000000e+04
|
|
walkers/mpi = 16
|
|
|
|
stepsbetweensamples = 2
|
|
<parameter name="blocks" condition="int">200</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">1.0000000000e+02</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">2</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">2</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">5.1200000000e+04</parameter>
|
|
<parameter name="samplesperthread" condition="real">1.0000000000e+02</parameter>
|
|
<parameter name="steps" condition="int">1</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">2</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">no</parameter>
|
|
<parameter name="usedrift" condition="string">no</parameter>
|
|
<parameter name="walkers" condition="int">1</parameter>
|
|
<parameter name="warmup_steps" condition="int">50</parameter>
|
|
<parameter name="warmupsteps" condition="int">50</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 2 steps.
|
|
</vmc>
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="200">
|
|
Cannot make clones again. Use existing 16 clones
|
|
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
Total Sample Size =51200
|
|
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 4
|
|
time step = 0.3
|
|
reference energy = -15.8643
|
|
reference variance = 0.452614
|
|
====================================================
|
|
Execution time = 5.5190427062e+00
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot O.q0.opt.s004
|
|
QMCCostFunctionOMP is created with 16
|
|
Loading configuration from MCWalkerConfiguration::SampleStack
|
|
number of walkers before load 16
|
|
Using Nonlocal PP in Opt: NonLocalECP
|
|
number of walkers after load: 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100
|
|
Using buffers for temporary storage in QMCCostFunction.
|
|
|
|
Memory usage:
|
|
Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB
|
|
Deriv,HDerivRecord: 9.2160000000e-01 MB
|
|
Buffer memory cost: MB/walker MB/total
|
|
Orbitals only: 1.6000000000e-04 2.5600000000e-01
|
|
Orbitals + dervs: 5.7600000000e-04 9.2160000000e-01
|
|
Inverse: 0.0000000000e+00 0.0000000000e+00
|
|
Determinants: 0.0000000000e+00 0.0000000000e+00
|
|
VMC Eavg = -1.5863238407e+01
|
|
VMC Evar = 2.7223390546e-01
|
|
Total weights = 5.1200000000e+04
|
|
Execution time = 1.8200871125e-01
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="51200">
|
|
<log>
|
|
Iteration: 1/1
|
|
od_largest 4.1263781295e+02
|
|
stabilityBase -1.6000000000e+01
|
|
stabilizerScale 1.0000000000e+00
|
|
Using XS:-1.6000000000e+01 0 0
|
|
Good Step. Largest LM parameter change:5.8081924120e-03
|
|
OldCost: 2.7223390546e-01 NewCost: 2.7223339041e-01 Delta Cost:-5.1504931320e-07
|
|
Current ene: -1.5863289073e+01
|
|
Current var: 2.7218859788e-01
|
|
Current ene_urw: -1.5863233498e+01
|
|
Current var_urw: 2.7223339041e-01
|
|
Setting new Parameters
|
|
ERROR Execution time = 6.1525639650e+00
|
|
</log>
|
|
<optVariables href="O.q0.opt.s004.opt.xml">
|
|
uu_0 3.1802131524e-01 1 1 ON 0
|
|
uu_1 1.1863948734e-01 1 1 ON 1
|
|
uu_2 3.4788691456e-02 1 1 ON 2
|
|
uu_3 1.2203029001e-02 1 1 ON 3
|
|
uu_4 2.4603271428e-03 1 1 ON 4
|
|
uu_5 1.8119204350e-03 1 1 ON 5
|
|
uu_6 3.7042004485e-02 1 1 ON 6
|
|
uu_7 -3.1740679767e-02 1 1 ON 7
|
|
ud_0 3.4178310793e-01 1 1 ON 8
|
|
ud_1 7.5100362098e-02 1 1 ON 9
|
|
ud_2 1.3005460226e-03 1 1 ON 10
|
|
ud_3 -1.8648430620e-02 1 1 ON 11
|
|
ud_4 -2.4074985906e-02 1 1 ON 12
|
|
ud_5 -2.0166172835e-02 1 1 ON 13
|
|
ud_6 -6.3285619918e-03 1 1 ON 14
|
|
ud_7 -4.6970982413e-02 1 1 ON 15
|
|
eO_0 -7.2940287249e-01 1 1 ON 16
|
|
eO_1 -6.2729594504e-01 1 1 ON 17
|
|
eO_2 -4.5156520710e-01 1 1 ON 18
|
|
eO_3 -2.8101174185e-01 1 1 ON 19
|
|
eO_4 -1.5940031215e-01 1 1 ON 20
|
|
eO_5 -7.9145400342e-02 1 1 ON 21
|
|
eO_6 -3.4404713940e-02 1 1 ON 22
|
|
eO_7 -1.9950928337e-03 1 1 ON 23
|
|
</optVariables>
|
|
Restore the number of walkers to 16, removing 84 walkers.
|
|
</opt>
|
|
</optimization-report>
|
|
QMC Execution time = 6.1736677525e+00 secs
|
|
Reusing QMCFixedSampleLinearOptimize
|
|
Using QMCCostFunctionOMP::QMCCostFunctionOMP
|
|
|
|
=========================================================
|
|
Start QMCFixedSampleLinearOptimize
|
|
File Root O.q0.opt.s005 append = no
|
|
=========================================================
|
|
Skip QMCDriver::putQMCInfo
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
=========================================================
|
|
Start VMCSingleOMP
|
|
File Root O.q0.opt.s005 append = no
|
|
=========================================================
|
|
Using existing walkers
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
<vmc function="put">
|
|
qmc_counter=5 my_counter=5
|
|
time step = 3.0000000000e-01
|
|
blocks = 200
|
|
steps = 1
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 5.1200000000e+04
|
|
walkers/mpi = 16
|
|
|
|
stepsbetweensamples = 2
|
|
<parameter name="blocks" condition="int">200</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">1.0000000000e+02</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">2</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">2</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">5.1200000000e+04</parameter>
|
|
<parameter name="samplesperthread" condition="real">1.0000000000e+02</parameter>
|
|
<parameter name="steps" condition="int">1</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">2</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">no</parameter>
|
|
<parameter name="usedrift" condition="string">no</parameter>
|
|
<parameter name="walkers" condition="int">1</parameter>
|
|
<parameter name="warmup_steps" condition="int">50</parameter>
|
|
<parameter name="warmupsteps" condition="int">50</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 2 steps.
|
|
</vmc>
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="200">
|
|
Cannot make clones again. Use existing 16 clones
|
|
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
Total Sample Size =51200
|
|
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 5
|
|
time step = 0.3
|
|
reference energy = -15.8676
|
|
reference variance = 0.518197
|
|
====================================================
|
|
Execution time = 5.4992630400e+00
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot O.q0.opt.s005
|
|
QMCCostFunctionOMP is created with 16
|
|
Loading configuration from MCWalkerConfiguration::SampleStack
|
|
number of walkers before load 16
|
|
Using Nonlocal PP in Opt: NonLocalECP
|
|
number of walkers after load: 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100
|
|
Using buffers for temporary storage in QMCCostFunction.
|
|
|
|
Memory usage:
|
|
Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB
|
|
Deriv,HDerivRecord: 9.2160000000e-01 MB
|
|
Buffer memory cost: MB/walker MB/total
|
|
Orbitals only: 1.6000000000e-04 2.5600000000e-01
|
|
Orbitals + dervs: 5.7600000000e-04 9.2160000000e-01
|
|
Inverse: 0.0000000000e+00 0.0000000000e+00
|
|
Determinants: 0.0000000000e+00 0.0000000000e+00
|
|
VMC Eavg = -1.5865721173e+01
|
|
VMC Evar = 2.8142671226e-01
|
|
Total weights = 5.1200000000e+04
|
|
Execution time = 1.7884460000e-01
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="51200">
|
|
<log>
|
|
Iteration: 1/1
|
|
od_largest 1.3397002483e+01
|
|
stabilityBase -1.6000000000e+01
|
|
stabilizerScale 1.0000000000e+00
|
|
Using XS:-1.6000000000e+01 0 0
|
|
Good Step. Largest LM parameter change:8.0158024092e-03
|
|
OldCost: 2.8142671226e-01 NewCost: 2.8140501203e-01 Delta Cost:-2.1700235765e-05
|
|
Current ene: -1.5866048834e+01
|
|
Current var: 2.8112399219e-01
|
|
Current ene_urw: -1.5865696475e+01
|
|
Current var_urw: 2.8140501203e-01
|
|
Setting new Parameters
|
|
ERROR Execution time = 6.1225075275e+00
|
|
</log>
|
|
<optVariables href="O.q0.opt.s005.opt.xml">
|
|
uu_0 3.2058251188e-01 1 1 ON 0
|
|
uu_1 1.2067843242e-01 1 1 ON 1
|
|
uu_2 3.5738746247e-02 1 1 ON 2
|
|
uu_3 1.2498247470e-02 1 1 ON 3
|
|
uu_4 3.0474100923e-03 1 1 ON 4
|
|
uu_5 2.5263195445e-03 1 1 ON 5
|
|
uu_6 3.7378360599e-02 1 1 ON 6
|
|
uu_7 -3.1537039373e-02 1 1 ON 7
|
|
ud_0 3.4178526075e-01 1 1 ON 8
|
|
ud_1 7.4309467520e-02 1 1 ON 9
|
|
ud_2 -9.6495176894e-04 1 1 ON 10
|
|
ud_3 -2.1324381892e-02 1 1 ON 11
|
|
ud_4 -2.6704910665e-02 1 1 ON 12
|
|
ud_5 -2.2311401797e-02 1 1 ON 13
|
|
ud_6 -8.7227419559e-03 1 1 ON 14
|
|
ud_7 -4.9869715146e-02 1 1 ON 15
|
|
eO_0 -7.3741867490e-01 1 1 ON 16
|
|
eO_1 -6.3462117827e-01 1 1 ON 17
|
|
eO_2 -4.5742830756e-01 1 1 ON 18
|
|
eO_3 -2.8484253714e-01 1 1 ON 19
|
|
eO_4 -1.6135430691e-01 1 1 ON 20
|
|
eO_5 -7.9734762677e-02 1 1 ON 21
|
|
eO_6 -3.4216918211e-02 1 1 ON 22
|
|
eO_7 -1.6223086149e-03 1 1 ON 23
|
|
</optVariables>
|
|
Restore the number of walkers to 16, removing 84 walkers.
|
|
</opt>
|
|
</optimization-report>
|
|
QMC Execution time = 6.1438856588e+00 secs
|
|
Reusing QMCFixedSampleLinearOptimize
|
|
Using QMCCostFunctionOMP::QMCCostFunctionOMP
|
|
|
|
=========================================================
|
|
Start QMCFixedSampleLinearOptimize
|
|
File Root O.q0.opt.s006 append = no
|
|
=========================================================
|
|
Skip QMCDriver::putQMCInfo
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
=========================================================
|
|
Start VMCSingleOMP
|
|
File Root O.q0.opt.s006 append = no
|
|
=========================================================
|
|
Using existing walkers
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
<vmc function="put">
|
|
qmc_counter=6 my_counter=6
|
|
time step = 3.0000000000e-01
|
|
blocks = 200
|
|
steps = 1
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 5.1200000000e+04
|
|
walkers/mpi = 16
|
|
|
|
stepsbetweensamples = 2
|
|
<parameter name="blocks" condition="int">200</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">1.0000000000e+02</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">2</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">2</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">5.1200000000e+04</parameter>
|
|
<parameter name="samplesperthread" condition="real">1.0000000000e+02</parameter>
|
|
<parameter name="steps" condition="int">1</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">2</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">no</parameter>
|
|
<parameter name="usedrift" condition="string">no</parameter>
|
|
<parameter name="walkers" condition="int">1</parameter>
|
|
<parameter name="warmup_steps" condition="int">50</parameter>
|
|
<parameter name="warmupsteps" condition="int">50</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 2 steps.
|
|
</vmc>
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="200">
|
|
Cannot make clones again. Use existing 16 clones
|
|
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
Total Sample Size =51200
|
|
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 6
|
|
time step = 0.3
|
|
reference energy = -15.8299
|
|
reference variance = 0.532885
|
|
====================================================
|
|
Execution time = 5.5329580125e+00
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot O.q0.opt.s006
|
|
QMCCostFunctionOMP is created with 16
|
|
Loading configuration from MCWalkerConfiguration::SampleStack
|
|
number of walkers before load 16
|
|
Using Nonlocal PP in Opt: NonLocalECP
|
|
number of walkers after load: 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100
|
|
Using buffers for temporary storage in QMCCostFunction.
|
|
|
|
Memory usage:
|
|
Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB
|
|
Deriv,HDerivRecord: 9.2160000000e-01 MB
|
|
Buffer memory cost: MB/walker MB/total
|
|
Orbitals only: 1.6000000000e-04 2.5600000000e-01
|
|
Orbitals + dervs: 5.7600000000e-04 9.2160000000e-01
|
|
Inverse: 0.0000000000e+00 0.0000000000e+00
|
|
Determinants: 0.0000000000e+00 0.0000000000e+00
|
|
VMC Eavg = -1.5868438634e+01
|
|
VMC Evar = 2.7904848005e-01
|
|
Total weights = 5.1200000000e+04
|
|
Execution time = 1.8070756500e-01
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="51200">
|
|
<log>
|
|
Iteration: 1/1
|
|
od_largest 4.1854246140e+01
|
|
stabilityBase -1.6000000000e+01
|
|
stabilizerScale 1.0000000000e+00
|
|
Using XS:-1.6000000000e+01 0 0
|
|
Good Step. Largest LM parameter change:5.6842985524e-02
|
|
OldCost: 2.7904848005e-01 NewCost: 2.7882509212e-01 Delta Cost:-2.2338792980e-04
|
|
Current ene: -1.5869324962e+01
|
|
Current var: 2.7814235689e-01
|
|
Current ene_urw: -1.5868297867e+01
|
|
Current var_urw: 2.7882509212e-01
|
|
Setting new Parameters
|
|
ERROR Execution time = 6.1732700000e+00
|
|
</log>
|
|
<optVariables href="O.q0.opt.s006.opt.xml">
|
|
uu_0 3.6895279700e-01 1 1 ON 0
|
|
uu_1 1.6833583062e-01 1 1 ON 1
|
|
uu_2 7.9578771392e-02 1 1 ON 2
|
|
uu_3 5.4236249589e-02 1 1 ON 3
|
|
uu_4 4.5275303129e-02 1 1 ON 4
|
|
uu_5 4.5562278940e-02 1 1 ON 5
|
|
uu_6 7.7533238342e-02 1 1 ON 6
|
|
uu_7 2.5305946151e-02 1 1 ON 7
|
|
ud_0 3.4499126288e-01 1 1 ON 8
|
|
ud_1 7.5236717894e-02 1 1 ON 9
|
|
ud_2 -4.8942190655e-03 1 1 ON 10
|
|
ud_3 -2.6844423868e-02 1 1 ON 11
|
|
ud_4 -3.1292205470e-02 1 1 ON 12
|
|
ud_5 -2.5905566149e-02 1 1 ON 13
|
|
ud_6 -1.3482486083e-02 1 1 ON 14
|
|
ud_7 -5.6387987079e-02 1 1 ON 15
|
|
eO_0 -7.6431362405e-01 1 1 ON 16
|
|
eO_1 -6.5937147906e-01 1 1 ON 17
|
|
eO_2 -4.7740958057e-01 1 1 ON 18
|
|
eO_3 -2.9823588317e-01 1 1 ON 19
|
|
eO_4 -1.6836704287e-01 1 1 ON 20
|
|
eO_5 -8.2136517512e-02 1 1 ON 21
|
|
eO_6 -3.3794081242e-02 1 1 ON 22
|
|
eO_7 -1.7115632330e-03 1 1 ON 23
|
|
</optVariables>
|
|
Restore the number of walkers to 16, removing 84 walkers.
|
|
</opt>
|
|
</optimization-report>
|
|
QMC Execution time = 6.1939877037e+00 secs
|
|
Reusing QMCFixedSampleLinearOptimize
|
|
Using QMCCostFunctionOMP::QMCCostFunctionOMP
|
|
|
|
=========================================================
|
|
Start QMCFixedSampleLinearOptimize
|
|
File Root O.q0.opt.s007 append = no
|
|
=========================================================
|
|
Skip QMCDriver::putQMCInfo
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
=========================================================
|
|
Start VMCSingleOMP
|
|
File Root O.q0.opt.s007 append = no
|
|
=========================================================
|
|
Using existing walkers
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
<vmc function="put">
|
|
qmc_counter=7 my_counter=7
|
|
time step = 3.0000000000e-01
|
|
blocks = 200
|
|
steps = 1
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 5.1200000000e+04
|
|
walkers/mpi = 16
|
|
|
|
stepsbetweensamples = 2
|
|
<parameter name="blocks" condition="int">200</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">1.0000000000e+02</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">2</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">2</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">5.1200000000e+04</parameter>
|
|
<parameter name="samplesperthread" condition="real">1.0000000000e+02</parameter>
|
|
<parameter name="steps" condition="int">1</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">2</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">no</parameter>
|
|
<parameter name="usedrift" condition="string">no</parameter>
|
|
<parameter name="walkers" condition="int">1</parameter>
|
|
<parameter name="warmup_steps" condition="int">50</parameter>
|
|
<parameter name="warmupsteps" condition="int">50</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 2 steps.
|
|
</vmc>
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="200">
|
|
Cannot make clones again. Use existing 16 clones
|
|
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
Total Sample Size =51200
|
|
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 7
|
|
time step = 0.3
|
|
reference energy = -15.8558
|
|
reference variance = 0.509524
|
|
====================================================
|
|
Execution time = 5.5347173562e+00
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot O.q0.opt.s007
|
|
QMCCostFunctionOMP is created with 16
|
|
Loading configuration from MCWalkerConfiguration::SampleStack
|
|
number of walkers before load 16
|
|
Using Nonlocal PP in Opt: NonLocalECP
|
|
number of walkers after load: 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100
|
|
Using buffers for temporary storage in QMCCostFunction.
|
|
|
|
Memory usage:
|
|
Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB
|
|
Deriv,HDerivRecord: 9.2160000000e-01 MB
|
|
Buffer memory cost: MB/walker MB/total
|
|
Orbitals only: 1.6000000000e-04 2.5600000000e-01
|
|
Orbitals + dervs: 5.7600000000e-04 9.2160000000e-01
|
|
Inverse: 0.0000000000e+00 0.0000000000e+00
|
|
Determinants: 0.0000000000e+00 0.0000000000e+00
|
|
VMC Eavg = -1.5869391555e+01
|
|
VMC Evar = 2.8472271357e-01
|
|
Total weights = 5.1200000000e+04
|
|
Execution time = 1.7579941125e-01
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="51200">
|
|
<log>
|
|
Iteration: 1/1
|
|
od_largest 2.8015186990e+02
|
|
stabilityBase -1.6000000000e+01
|
|
stabilizerScale 1.0000000000e+00
|
|
Using XS:-1.6000000000e+01 0 0
|
|
Good Step. Largest LM parameter change:3.0673958287e-02
|
|
OldCost: 2.8472271357e-01 NewCost: 2.8464159954e-01 Delta Cost:-8.1114029931e-05
|
|
Current ene: -1.5868866580e+01
|
|
Current var: 2.8512449035e-01
|
|
Current ene_urw: -1.5869488499e+01
|
|
Current var_urw: 2.8464159954e-01
|
|
Setting new Parameters
|
|
ERROR Execution time = 6.1671077587e+00
|
|
</log>
|
|
<optVariables href="O.q0.opt.s007.opt.xml">
|
|
uu_0 3.5122805554e-01 1 1 ON 0
|
|
uu_1 1.5147785305e-01 1 1 ON 1
|
|
uu_2 6.4795271427e-02 1 1 ON 2
|
|
uu_3 4.0801946470e-02 1 1 ON 3
|
|
uu_4 3.1488262892e-02 1 1 ON 4
|
|
uu_5 3.0619459697e-02 1 1 ON 5
|
|
uu_6 6.5653962647e-02 1 1 ON 6
|
|
uu_7 9.8134883492e-03 1 1 ON 7
|
|
ud_0 3.1909774364e-01 1 1 ON 8
|
|
ud_1 5.0729802394e-02 1 1 ON 9
|
|
ud_2 -2.6510402527e-02 1 1 ON 10
|
|
ud_3 -4.7507940230e-02 1 1 ON 11
|
|
ud_4 -5.2364315381e-02 1 1 ON 12
|
|
ud_5 -4.8010605568e-02 1 1 ON 13
|
|
ud_6 -3.3293085985e-02 1 1 ON 14
|
|
ud_7 -8.7061945366e-02 1 1 ON 15
|
|
eO_0 -7.4932233655e-01 1 1 ON 16
|
|
eO_1 -6.4604703773e-01 1 1 ON 17
|
|
eO_2 -4.6675141239e-01 1 1 ON 18
|
|
eO_3 -2.9144208061e-01 1 1 ON 19
|
|
eO_4 -1.6544169538e-01 1 1 ON 20
|
|
eO_5 -8.2070169792e-02 1 1 ON 21
|
|
eO_6 -3.5062342088e-02 1 1 ON 22
|
|
eO_7 -3.5269192125e-03 1 1 ON 23
|
|
</optVariables>
|
|
Restore the number of walkers to 16, removing 84 walkers.
|
|
</opt>
|
|
</optimization-report>
|
|
QMC Execution time = 6.1884548062e+00 secs
|
|
Reusing QMCFixedSampleLinearOptimize
|
|
Using QMCCostFunctionOMP::QMCCostFunctionOMP
|
|
|
|
=========================================================
|
|
Start QMCFixedSampleLinearOptimize
|
|
File Root O.q0.opt.s008 append = no
|
|
=========================================================
|
|
Skip QMCDriver::putQMCInfo
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
=========================================================
|
|
Start VMCSingleOMP
|
|
File Root O.q0.opt.s008 append = no
|
|
=========================================================
|
|
Using existing walkers
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
<vmc function="put">
|
|
qmc_counter=8 my_counter=8
|
|
time step = 3.0000000000e-01
|
|
blocks = 200
|
|
steps = 1
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 5.1200000000e+04
|
|
walkers/mpi = 16
|
|
|
|
stepsbetweensamples = 2
|
|
<parameter name="blocks" condition="int">200</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">1.0000000000e+02</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">2</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">2</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">5.1200000000e+04</parameter>
|
|
<parameter name="samplesperthread" condition="real">1.0000000000e+02</parameter>
|
|
<parameter name="steps" condition="int">1</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">2</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">no</parameter>
|
|
<parameter name="usedrift" condition="string">no</parameter>
|
|
<parameter name="walkers" condition="int">1</parameter>
|
|
<parameter name="warmup_steps" condition="int">50</parameter>
|
|
<parameter name="warmupsteps" condition="int">50</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 2 steps.
|
|
</vmc>
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="200">
|
|
Cannot make clones again. Use existing 16 clones
|
|
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
Total Sample Size =51200
|
|
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 8
|
|
time step = 0.3
|
|
reference energy = -15.8633
|
|
reference variance = 0.55471
|
|
====================================================
|
|
Execution time = 5.5367022325e+00
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot O.q0.opt.s008
|
|
QMCCostFunctionOMP is created with 16
|
|
Loading configuration from MCWalkerConfiguration::SampleStack
|
|
number of walkers before load 16
|
|
Using Nonlocal PP in Opt: NonLocalECP
|
|
number of walkers after load: 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100
|
|
Using buffers for temporary storage in QMCCostFunction.
|
|
|
|
Memory usage:
|
|
Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB
|
|
Deriv,HDerivRecord: 9.2160000000e-01 MB
|
|
Buffer memory cost: MB/walker MB/total
|
|
Orbitals only: 1.6000000000e-04 2.5600000000e-01
|
|
Orbitals + dervs: 5.7600000000e-04 9.2160000000e-01
|
|
Inverse: 0.0000000000e+00 0.0000000000e+00
|
|
Determinants: 0.0000000000e+00 0.0000000000e+00
|
|
VMC Eavg = -1.5869839707e+01
|
|
VMC Evar = 2.8474178407e-01
|
|
Total weights = 5.1200000000e+04
|
|
Execution time = 1.8017183500e-01
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="51200">
|
|
<log>
|
|
Iteration: 1/1
|
|
od_largest 3.3627774834e+01
|
|
stabilityBase -1.6000000000e+01
|
|
stabilizerScale 1.0000000000e+00
|
|
Using XS:-1.6000000000e+01 0 0
|
|
Good Step. Largest LM parameter change:5.1373044798e-03
|
|
OldCost: 2.8474178407e-01 NewCost: 2.8473964870e-01 Delta Cost:-2.1353777027e-06
|
|
Current ene: -1.5869955070e+01
|
|
Current var: 2.8467064906e-01
|
|
Current ene_urw: -1.5869850384e+01
|
|
Current var_urw: 2.8473964870e-01
|
|
Setting new Parameters
|
|
ERROR Execution time = 6.1774558513e+00
|
|
</log>
|
|
<optVariables href="O.q0.opt.s008.opt.xml">
|
|
uu_0 3.5636536002e-01 1 1 ON 0
|
|
uu_1 1.5647777982e-01 1 1 ON 1
|
|
uu_2 6.9456514278e-02 1 1 ON 2
|
|
uu_3 4.5287295162e-02 1 1 ON 3
|
|
uu_4 3.6014302691e-02 1 1 ON 4
|
|
uu_5 3.5232311730e-02 1 1 ON 5
|
|
uu_6 6.9855720048e-02 1 1 ON 6
|
|
uu_7 1.4870488725e-02 1 1 ON 7
|
|
ud_0 3.2141319259e-01 1 1 ON 8
|
|
ud_1 5.2798989661e-02 1 1 ON 9
|
|
ud_2 -2.4894649771e-02 1 1 ON 10
|
|
ud_3 -4.6014259196e-02 1 1 ON 11
|
|
ud_4 -5.0815224168e-02 1 1 ON 12
|
|
ud_5 -4.6360946443e-02 1 1 ON 13
|
|
ud_6 -3.1838032343e-02 1 1 ON 14
|
|
ud_7 -8.4480496650e-02 1 1 ON 15
|
|
eO_0 -7.5179136781e-01 1 1 ON 16
|
|
eO_1 -6.4825828026e-01 1 1 ON 17
|
|
eO_2 -4.6853550908e-01 1 1 ON 18
|
|
eO_3 -2.9259813649e-01 1 1 ON 19
|
|
eO_4 -1.6604918308e-01 1 1 ON 20
|
|
eO_5 -8.2251057275e-02 1 1 ON 21
|
|
eO_6 -3.5031707261e-02 1 1 ON 22
|
|
eO_7 -3.4951396117e-03 1 1 ON 23
|
|
</optVariables>
|
|
Restore the number of walkers to 16, removing 84 walkers.
|
|
</opt>
|
|
</optimization-report>
|
|
QMC Execution time = 6.1983355525e+00 secs
|
|
Reusing QMCFixedSampleLinearOptimize
|
|
Using QMCCostFunctionOMP::QMCCostFunctionOMP
|
|
|
|
=========================================================
|
|
Start QMCFixedSampleLinearOptimize
|
|
File Root O.q0.opt.s009 append = no
|
|
=========================================================
|
|
Skip QMCDriver::putQMCInfo
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
=========================================================
|
|
Start VMCSingleOMP
|
|
File Root O.q0.opt.s009 append = no
|
|
=========================================================
|
|
Using existing walkers
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
<vmc function="put">
|
|
qmc_counter=9 my_counter=9
|
|
time step = 3.0000000000e-01
|
|
blocks = 200
|
|
steps = 1
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 5.1200000000e+04
|
|
walkers/mpi = 16
|
|
|
|
stepsbetweensamples = 2
|
|
<parameter name="blocks" condition="int">200</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">1.0000000000e+02</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">2</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">2</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">5.1200000000e+04</parameter>
|
|
<parameter name="samplesperthread" condition="real">1.0000000000e+02</parameter>
|
|
<parameter name="steps" condition="int">1</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">2</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">no</parameter>
|
|
<parameter name="usedrift" condition="string">no</parameter>
|
|
<parameter name="walkers" condition="int">1</parameter>
|
|
<parameter name="warmup_steps" condition="int">50</parameter>
|
|
<parameter name="warmupsteps" condition="int">50</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 2 steps.
|
|
</vmc>
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="200">
|
|
Cannot make clones again. Use existing 16 clones
|
|
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
Total Sample Size =51200
|
|
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 9
|
|
time step = 0.3
|
|
reference energy = -15.9251
|
|
reference variance = 0.680017
|
|
====================================================
|
|
Execution time = 5.5081698462e+00
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot O.q0.opt.s009
|
|
QMCCostFunctionOMP is created with 16
|
|
Loading configuration from MCWalkerConfiguration::SampleStack
|
|
number of walkers before load 16
|
|
Using Nonlocal PP in Opt: NonLocalECP
|
|
number of walkers after load: 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100
|
|
Using buffers for temporary storage in QMCCostFunction.
|
|
|
|
Memory usage:
|
|
Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB
|
|
Deriv,HDerivRecord: 9.2160000000e-01 MB
|
|
Buffer memory cost: MB/walker MB/total
|
|
Orbitals only: 1.6000000000e-04 2.5600000000e-01
|
|
Orbitals + dervs: 5.7600000000e-04 9.2160000000e-01
|
|
Inverse: 0.0000000000e+00 0.0000000000e+00
|
|
Determinants: 0.0000000000e+00 0.0000000000e+00
|
|
VMC Eavg = -1.5864748274e+01
|
|
VMC Evar = 2.8617958292e-01
|
|
Total weights = 5.1200000000e+04
|
|
Execution time = 1.7911973625e-01
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="51200">
|
|
<log>
|
|
Iteration: 1/1
|
|
od_largest 1.7002720840e+01
|
|
stabilityBase -1.6000000000e+01
|
|
stabilizerScale 1.0000000000e+00
|
|
Using XS:-1.6000000000e+01 0 0
|
|
Good Step. Largest LM parameter change:4.6511457213e-02
|
|
OldCost: 2.8617958292e-01 NewCost: 2.8598430208e-01 Delta Cost:-1.9528083558e-04
|
|
Current ene: -1.5863691792e+01
|
|
Current var: 2.8681128237e-01
|
|
Current ene_urw: -1.5864792140e+01
|
|
Current var_urw: 2.8598430208e-01
|
|
Setting new Parameters
|
|
ERROR Execution time = 6.1441731963e+00
|
|
</log>
|
|
<optVariables href="O.q0.opt.s009.opt.xml">
|
|
uu_0 3.8297859878e-01 1 1 ON 0
|
|
uu_1 1.8456950339e-01 1 1 ON 1
|
|
uu_2 1.0066767691e-01 1 1 ON 2
|
|
uu_3 7.8557156815e-02 1 1 ON 3
|
|
uu_4 6.8585425057e-02 1 1 ON 4
|
|
uu_5 6.7269007860e-02 1 1 ON 5
|
|
uu_6 1.0084254655e-01 1 1 ON 6
|
|
uu_7 6.1381945938e-02 1 1 ON 7
|
|
ud_0 3.1118533469e-01 1 1 ON 8
|
|
ud_1 4.5088245306e-02 1 1 ON 9
|
|
ud_2 -2.8307717840e-02 1 1 ON 10
|
|
ud_3 -4.8061076398e-02 1 1 ON 11
|
|
ud_4 -5.3133416117e-02 1 1 ON 12
|
|
ud_5 -5.0268330794e-02 1 1 ON 13
|
|
ud_6 -3.5004611283e-02 1 1 ON 14
|
|
ud_7 -9.1923045874e-02 1 1 ON 15
|
|
eO_0 -7.2810920892e-01 1 1 ON 16
|
|
eO_1 -6.2683078380e-01 1 1 ON 17
|
|
eO_2 -4.5143601292e-01 1 1 ON 18
|
|
eO_3 -2.8123685152e-01 1 1 ON 19
|
|
eO_4 -1.6087550932e-01 1 1 ON 20
|
|
eO_5 -8.1220694398e-02 1 1 ON 21
|
|
eO_6 -3.6727626101e-02 1 1 ON 22
|
|
eO_7 -5.9568757611e-03 1 1 ON 23
|
|
</optVariables>
|
|
Restore the number of walkers to 16, removing 84 walkers.
|
|
</opt>
|
|
</optimization-report>
|
|
QMC Execution time = 6.1653930625e+00 secs
|
|
Reusing QMCFixedSampleLinearOptimize
|
|
Using QMCCostFunctionOMP::QMCCostFunctionOMP
|
|
|
|
=========================================================
|
|
Start QMCFixedSampleLinearOptimize
|
|
File Root O.q0.opt.s010 append = no
|
|
=========================================================
|
|
Skip QMCDriver::putQMCInfo
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
=========================================================
|
|
Start VMCSingleOMP
|
|
File Root O.q0.opt.s010 append = no
|
|
=========================================================
|
|
Using existing walkers
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
<vmc function="put">
|
|
qmc_counter=10 my_counter=10
|
|
time step = 3.0000000000e-01
|
|
blocks = 200
|
|
steps = 1
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 5.1200000000e+04
|
|
walkers/mpi = 16
|
|
|
|
stepsbetweensamples = 2
|
|
<parameter name="blocks" condition="int">200</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">1.0000000000e+02</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">2</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">2</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">5.1200000000e+04</parameter>
|
|
<parameter name="samplesperthread" condition="real">1.0000000000e+02</parameter>
|
|
<parameter name="steps" condition="int">1</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">2</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">no</parameter>
|
|
<parameter name="usedrift" condition="string">no</parameter>
|
|
<parameter name="walkers" condition="int">1</parameter>
|
|
<parameter name="warmup_steps" condition="int">50</parameter>
|
|
<parameter name="warmupsteps" condition="int">50</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 2 steps.
|
|
</vmc>
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="200">
|
|
Cannot make clones again. Use existing 16 clones
|
|
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
Total Sample Size =51200
|
|
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 10
|
|
time step = 0.3
|
|
reference energy = -15.8727
|
|
reference variance = 0.489224
|
|
====================================================
|
|
Execution time = 5.5354687725e+00
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot O.q0.opt.s010
|
|
QMCCostFunctionOMP is created with 16
|
|
Loading configuration from MCWalkerConfiguration::SampleStack
|
|
number of walkers before load 16
|
|
Using Nonlocal PP in Opt: NonLocalECP
|
|
number of walkers after load: 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100
|
|
Using buffers for temporary storage in QMCCostFunction.
|
|
|
|
Memory usage:
|
|
Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB
|
|
Deriv,HDerivRecord: 9.2160000000e-01 MB
|
|
Buffer memory cost: MB/walker MB/total
|
|
Orbitals only: 1.6000000000e-04 2.5600000000e-01
|
|
Orbitals + dervs: 5.7600000000e-04 9.2160000000e-01
|
|
Inverse: 0.0000000000e+00 0.0000000000e+00
|
|
Determinants: 0.0000000000e+00 0.0000000000e+00
|
|
VMC Eavg = -1.5861097136e+01
|
|
VMC Evar = 3.0181108389e-01
|
|
Total weights = 5.1200000000e+04
|
|
Execution time = 1.7512208625e-01
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="51200">
|
|
<log>
|
|
Iteration: 1/1
|
|
od_largest 2.0639680639e+02
|
|
stabilityBase -1.6000000000e+01
|
|
stabilizerScale 1.0000000000e+00
|
|
Using XS:-1.6000000000e+01 0 0
|
|
Good Step. Largest LM parameter change:6.0624953500e-02
|
|
OldCost: 3.0181108389e-01 NewCost: 3.0163813838e-01 Delta Cost:-1.7294550824e-04
|
|
Current ene: -1.5860008598e+01
|
|
Current var: 3.0241279905e-01
|
|
Current ene_urw: -1.5861126066e+01
|
|
Current var_urw: 3.0163813838e-01
|
|
Setting new Parameters
|
|
ERROR Execution time = 6.1665893812e+00
|
|
</log>
|
|
<optVariables href="O.q0.opt.s010.opt.xml">
|
|
uu_0 4.3693828023e-01 1 1 ON 0
|
|
uu_1 2.3952029546e-01 1 1 ON 1
|
|
uu_2 1.5882419256e-01 1 1 ON 2
|
|
uu_3 1.3835544562e-01 1 1 ON 3
|
|
uu_4 1.2759246977e-01 1 1 ON 4
|
|
uu_5 1.2444085759e-01 1 1 ON 5
|
|
uu_6 1.6146750005e-01 1 1 ON 6
|
|
uu_7 1.2156504137e-01 1 1 ON 7
|
|
ud_0 2.9978434036e-01 1 1 ON 8
|
|
ud_1 3.6146393924e-02 1 1 ON 9
|
|
ud_2 -3.3263433475e-02 1 1 ON 10
|
|
ud_3 -5.2017475425e-02 1 1 ON 11
|
|
ud_4 -5.7428555910e-02 1 1 ON 12
|
|
ud_5 -5.6160002803e-02 1 1 ON 13
|
|
ud_6 -3.6766356368e-02 1 1 ON 14
|
|
ud_7 -1.0276263162e-01 1 1 ON 15
|
|
eO_0 -7.0730800560e-01 1 1 ON 16
|
|
eO_1 -6.0803080835e-01 1 1 ON 17
|
|
eO_2 -4.3652054293e-01 1 1 ON 18
|
|
eO_3 -2.7180599791e-01 1 1 ON 19
|
|
eO_4 -1.5691067155e-01 1 1 ON 20
|
|
eO_5 -8.0616390123e-02 1 1 ON 21
|
|
eO_6 -3.7945857224e-02 1 1 ON 22
|
|
eO_7 -7.4608071080e-03 1 1 ON 23
|
|
</optVariables>
|
|
Restore the number of walkers to 16, removing 84 walkers.
|
|
</opt>
|
|
</optimization-report>
|
|
QMC Execution time = 6.1873668025e+00 secs
|
|
Reusing QMCFixedSampleLinearOptimize
|
|
Using QMCCostFunctionOMP::QMCCostFunctionOMP
|
|
|
|
=========================================================
|
|
Start QMCFixedSampleLinearOptimize
|
|
File Root O.q0.opt.s011 append = no
|
|
=========================================================
|
|
Skip QMCDriver::putQMCInfo
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
=========================================================
|
|
Start VMCSingleOMP
|
|
File Root O.q0.opt.s011 append = no
|
|
=========================================================
|
|
Using existing walkers
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
<vmc function="put">
|
|
qmc_counter=11 my_counter=11
|
|
time step = 3.0000000000e-01
|
|
blocks = 200
|
|
steps = 1
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 5.1200000000e+04
|
|
walkers/mpi = 16
|
|
|
|
stepsbetweensamples = 2
|
|
<parameter name="blocks" condition="int">200</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">1.0000000000e+02</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">2</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">2</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">5.1200000000e+04</parameter>
|
|
<parameter name="samplesperthread" condition="real">1.0000000000e+02</parameter>
|
|
<parameter name="steps" condition="int">1</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">2</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">no</parameter>
|
|
<parameter name="usedrift" condition="string">no</parameter>
|
|
<parameter name="walkers" condition="int">1</parameter>
|
|
<parameter name="warmup_steps" condition="int">50</parameter>
|
|
<parameter name="warmupsteps" condition="int">50</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 2 steps.
|
|
</vmc>
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="200">
|
|
Cannot make clones again. Use existing 16 clones
|
|
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
Total Sample Size =51200
|
|
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 11
|
|
time step = 0.3
|
|
reference energy = -15.8615
|
|
reference variance = 0.490947
|
|
====================================================
|
|
Execution time = 5.5285358288e+00
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot O.q0.opt.s011
|
|
QMCCostFunctionOMP is created with 16
|
|
Loading configuration from MCWalkerConfiguration::SampleStack
|
|
number of walkers before load 16
|
|
Using Nonlocal PP in Opt: NonLocalECP
|
|
number of walkers after load: 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100 100
|
|
Using buffers for temporary storage in QMCCostFunction.
|
|
|
|
Memory usage:
|
|
Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB
|
|
Deriv,HDerivRecord: 9.2160000000e-01 MB
|
|
Buffer memory cost: MB/walker MB/total
|
|
Orbitals only: 1.6000000000e-04 2.5600000000e-01
|
|
Orbitals + dervs: 5.7600000000e-04 9.2160000000e-01
|
|
Inverse: 0.0000000000e+00 0.0000000000e+00
|
|
Determinants: 0.0000000000e+00 0.0000000000e+00
|
|
VMC Eavg = -1.5864156256e+01
|
|
VMC Evar = 2.9188306280e-01
|
|
Total weights = 5.1200000000e+04
|
|
Execution time = 1.7620841250e-01
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="51200">
|
|
<log>
|
|
Iteration: 1/1
|
|
od_largest 5.5255100172e+01
|
|
stabilityBase -1.6000000000e+01
|
|
stabilizerScale 1.0000000000e+00
|
|
Using XS:-1.6000000000e+01 0 0
|
|
Good Step. Largest LM parameter change:2.0567440307e-02
|
|
OldCost: 2.9188306280e-01 NewCost: 2.9171097927e-01 Delta Cost:-1.7208352639e-04
|
|
Current ene: -1.5863249786e+01
|
|
Current var: 2.9251667951e-01
|
|
Current ene_urw: -1.5864283594e+01
|
|
Current var_urw: 2.9171097927e-01
|
|
Setting new Parameters
|
|
ERROR Execution time = 6.1534038412e+00
|
|
</log>
|
|
<optVariables href="O.q0.opt.s011.opt.xml">
|
|
uu_0 4.2435308113e-01 1 1 ON 0
|
|
uu_1 2.2846870686e-01 1 1 ON 1
|
|
uu_2 1.5070843135e-01 1 1 ON 2
|
|
uu_3 1.3169496840e-01 1 1 ON 3
|
|
uu_4 1.2087107029e-01 1 1 ON 4
|
|
uu_5 1.1468156112e-01 1 1 ON 5
|
|
uu_6 1.5705731449e-01 1 1 ON 6
|
|
uu_7 1.0917951448e-01 1 1 ON 7
|
|
ud_0 2.9270212689e-01 1 1 ON 8
|
|
ud_1 3.1528741081e-02 1 1 ON 9
|
|
ud_2 -3.3961801930e-02 1 1 ON 10
|
|
ud_3 -5.1850227680e-02 1 1 ON 11
|
|
ud_4 -5.7151182468e-02 1 1 ON 12
|
|
ud_5 -5.8404473046e-02 1 1 ON 13
|
|
ud_6 -3.4327327089e-02 1 1 ON 14
|
|
ud_7 -1.0615372785e-01 1 1 ON 15
|
|
eO_0 -6.8674056529e-01 1 1 ON 16
|
|
eO_1 -5.8938725052e-01 1 1 ON 17
|
|
eO_2 -4.2181512150e-01 1 1 ON 18
|
|
eO_3 -2.6229646726e-01 1 1 ON 19
|
|
eO_4 -1.5241912053e-01 1 1 ON 20
|
|
eO_5 -7.9709062529e-02 1 1 ON 21
|
|
eO_6 -3.9292192753e-02 1 1 ON 22
|
|
eO_7 -8.4868277871e-03 1 1 ON 23
|
|
</optVariables>
|
|
Restore the number of walkers to 16, removing 84 walkers.
|
|
</opt>
|
|
</optimization-report>
|
|
QMC Execution time = 6.1743776687e+00 secs
|
|
Total Execution time = 7.4800192445e+01 secs
|
|
|
|
=========================================================
|
|
A new xml input file : O.q0.opt.s011.cont.xml
|