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Input file(s): short-hybrid.xml
=====================================================
QMCPACK 3.8.9
(c) Copyright 2003- QMCPACK developers
Please cite:
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
https://doi.org/10.1088/1361-648X/aab9c3
Git branch: pr_revisions
Last git commit: 80c32b1fa73d125f365a4181010e1d8e8bba436b-dirty
Last git commit date: Tue Oct 1 11:23:54 2019 -0700
Last git commit subject: Change types to fix QMC_MIXED_PRECISION=1 build
=====================================================
Global options
Total number of MPI ranks = 4
Number of MPI groups = 1
MPI group ID = 0
Number of ranks in group = 4
MPI ranks per node = 4
OMP 1st level threads = 1
OMP nested threading disabled or only 1 thread on the 2nd level
Precision used in this calculation, see definitions in the manual:
Base precision = double
Full precision = double
Structure-of-arrays (SoA) optimization enabled
Input XML = short-hybrid.xml
Project = hybrid_ref
date = 2019-10-01 15:06:04 PDT
host = airbears2-10-142-9-238.airbears2.1918.berkeley.edu
Random Number
-------------
Offset for the random number seeds based on time: 460
Range of prime numbers to use as seeds over processors and threads = 3271-3313
Particle Set
------------
Name: e
All the species have the same mass 1
Particle set size: 4
Particle Set
------------
Name: ion0
All the species have the same mass 1
Particle set size: 4
Wavefunction setup:
-------------------
Name: psi0
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
LCAO: SoaAtomicBasisSet<MultiQuintic,0>
AO BasisSet for H
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
Using log grid with default values: ri = 1e-06 rf = 100 npts = 1001
R(n,l,m,s) 0 0 0 0
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
Adding 1 cartesian gaussian orbitals for l= 0
Setting cutoff radius 8.62979
Maximum Angular Momentum = 0
Number of Radial functors = 1
Basis size = 1
Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).
spo_name = spo-up
Building SPOSet 'spo-up' with 'LCAOBSet' basis set.
Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).
spo_name = spo-dn
Building SPOSet 'spo-dn' with 'LCAOBSet' basis set.
Using Bryan's algorithm for MultiSlaterDeterminant expansion.
Creating base determinant (up) for MSD expansion.
Creating base determinant (down) for MSD expansion.
Found determinant list.
Reading CSFs.
Found 2 terms in the MSD expansion.
Norm of ci vector (sum of ci^2): 0.638005
Norm of qchem ci vector (sum of qchem_ci^2): 0.990143
Found 2 unique up determinants.
Found 2 unique down determinants.
Number of terms in pairs array: 1
Number of terms in pairs array: 1
CI coefficients are optimizable.
Added a fermionic WaveFunctionComponent MultiSlaterDeterminantFast
Jastrow
-------
Name: J2 Type: Two-Body Function: Bspline
Radial function for species: u - u
Number of parameters: 10
Cusp: -0.25
Cutoff radius: 10
Name Value Type Recompute Use Index
---- ---------------------------- ---- --------- --- -----
uu_0 5.680176e-01 1 1 ON 0
uu_1 3.699138e-01 1 1 ON 1
uu_2 2.108829e-01 1 1 ON 2
uu_3 9.267632e-02 1 1 ON 3
uu_4 5.276940e-03 1 1 ON 4
uu_5 -3.330962e-02 1 1 ON 5
uu_6 -2.484192e-02 1 1 ON 6
uu_7 8.603361e-03 1 1 ON 7
uu_8 3.763565e-02 1 1 ON 8
uu_9 2.979626e-02 1 1 ON 9
Radial function for species: u - d
Number of parameters: 10
Cusp: -0.5
Cutoff radius: 10
Name Value Type Recompute Use Index
---- ---------------------------- ---- --------- --- -----
ud_0 9.168016e-01 1 1 ON 0
ud_1 5.756625e-01 1 1 ON 1
ud_2 3.465443e-01 1 1 ON 2
ud_3 1.896617e-01 1 1 ON 3
ud_4 8.747532e-02 1 1 ON 4
ud_5 3.482162e-02 1 1 ON 5
ud_6 3.708930e-02 1 1 ON 6
ud_7 6.355172e-02 1 1 ON 7
ud_8 7.720516e-02 1 1 ON 8
ud_9 5.828843e-02 1 1 ON 9
Jastrow
-------
Name: J1 Type: One-Body Function: Bspline
Radial function for element: H
Number of parameters: 10
Cusp: 1
Cutoff radius: 5
Name Value Type Recompute Use Index
---- ---------------------------- ---- --------- --- -----
eH_0 1.539994e-02 1 1 ON 0
eH_1 2.935596e-02 1 1 ON 1
eH_2 -1.133046e-01 1 1 ON 2
eH_3 -9.452275e-02 1 1 ON 3
eH_4 -1.063167e-01 1 1 ON 4
eH_5 -7.820047e-02 1 1 ON 5
eH_6 -3.640043e-02 1 1 ON 6
eH_7 -6.827574e-03 1 1 ON 7
eH_8 8.345458e-03 1 1 ON 8
eH_9 4.849582e-03 1 1 ON 9
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
QMCHamiltonian::addOperator IonElec to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named IonElec
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named IonIon
QMCHamiltonian::add2WalkerProperty added
4 to P::PropertyList
0 to P::Collectables
starting Index of the observables in P::PropertyList = 9
ParticleSetPool::randomize
Initialization Execution time = 0.005488 secs
=========================================================
Summary of QMC systems
=========================================================
ParticleSetPool has:
ParticleSet 'e' contains 4 particles : u(2) d(2)
u 1.0958951042e+00 5.1427708436e-01 -1.4428370103e+00
u 6.0611124208e-01 -1.7216487456e-01 -7.7962973208e-01
d -6.4575975825e-01 9.9108864642e-01 1.8564835946e-01
d -7.5318592612e-02 2.7134132518e-01 -1.1765509155e+00
Distance table for dissimilar particles (A-B):
source: ion0 target: e
Using structure-of-arrays (SoA) data layout
Distance computations use open boundary conditions in 3D.
Distance table for similar particles (A-A):
source/target: e
Using structure-of-arrays (SoA) data layout
Distance computations use open boundary conditions in 3D.
ParticleSet 'ion0' contains 4 particles : H(4)
H 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
H 1.8897259877e+00 0.0000000000e+00 0.0000000000e+00
H 0.0000000000e+00 0.0000000000e+00 2.8345889816e+00
H 0.0000000000e+00 0.0000000000e+00 5.6691779632e+00
Distance table for similar particles (A-A):
source/target: ion0
Using structure-of-arrays (SoA) data layout
Distance computations use open boundary conditions in 3D.
Hamiltonian h0
Kinetic Kinetic energy
ElecElec CoulombAB source=e
IonElec CoulombAA source/target ion0
IonIon CoulombAA source/target ion0
Loop execution max-interations = 9
=========================================================
Start QMCFixedSampleLinearOptimize
File Root hybrid_ref.s000 append = no
=========================================================
Skip QMCDriver::putQMCInfo
Resetting Properties of the walkers 1 x 13
HybridEngine saved MinMethod descent num_updates = 6
HybridEngine saved MinMethod adaptive num_updates = 3
Adding 1 walkers to 0 existing sets
Total number of walkers: 4.0000000000e+00
Total weight: 4.0000000000e+00
=========================================================
Start VMC
File Root hybrid_ref.s000 append = no
=========================================================
Resetting walkers
Using the current 1 walkers.
Total number of walkers: 4.0000000000e+00
Total weight: 4.0000000000e+00
Resetting Properties of the walkers 1 x 13
<vmc function="put">
qmc_counter=0 my_counter=0
time step = 5.0000000000e-02
blocks = 2000
steps = 4
substeps = 1
current = 0
target samples = 3.0000000000e+04
walkers/mpi = 1
stepsbetweensamples = 1
<parameter name="blocks" condition="int">2000</parameter>
<parameter name="blocks_between_recompute" condition="int">0</parameter>
<parameter name="check_properties" condition="int">100</parameter>
<parameter name="checkproperties" condition="int">100</parameter>
<parameter name="current" condition="int">0</parameter>
<parameter name="dmcwalkersperthread" condition="real">7.5000000000e+03</parameter>
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">1</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">1</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">3.0000000000e+04</parameter>
<parameter name="samplesperthread" condition="real">7.5000000000e+03</parameter>
<parameter name="steps" condition="int">4</parameter>
<parameter name="stepsbetweensamples" condition="int">1</parameter>
<parameter name="store_configs" condition="int">0</parameter>
<parameter name="storeconfigs" condition="int">0</parameter>
<parameter name="sub_steps" condition="int">1</parameter>
<parameter name="substeps" condition="int">1</parameter>
<parameter name="tau" condition="au">5.0000000000e-02</parameter>
<parameter name="time_step" condition="au">5.0000000000e-02</parameter>
<parameter name="timestep" condition="au">5.0000000000e-02</parameter>
<parameter name="use_drift" condition="string">yes</parameter>
<parameter name="usedrift" condition="string">yes</parameter>
<parameter name="walkers" condition="int">1</parameter>
<parameter name="warmup_steps" condition="int">1000</parameter>
<parameter name="warmupsteps" condition="int">1000</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
Walker Samples are dumped every 1 steps.
</vmc>
Set drift_modifier UNR parameter a = 1.0000000000e+00
Using QMCCostFunction::QMCCostFunction
Using Default Cost Function: Cost = <|E-E_ff|^2>
Set drift_modifier UNR parameter a = 1.0000000000e+00
Adding a default LocalEnergyEstimator for the MainEstimator
Doing hybrid run
This is methodName: descent
<optimization-report>
<vmc stage="main" blocks="2000">
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =30000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
Anonymous Buffer size per walker : 1704 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 0
time step = 0.05
reference energy = -2.3052
reference variance = 0.216748
====================================================
Execution time = 1.3545e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot hybrid_ref.s000
QMCCostFunction is created with 1 threads.
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 7500
VMC Eavg = -1.9684e+00
VMC Evar = 3.0597e-01
Total weights = 3.0000e+04
Execution time = 8.4143e-02
</log>
</opt>
<opt stage="main" walkers="30000">
<log>
entering engine_start function
<optimization-report>
<vmc stage="main" blocks="2000">
Cannot make clones again. Use existing 1 clones
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =30000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 0
time step = 0.05
reference energy = -1.91603
reference variance = 0.137543
====================================================
Execution time = 1.2891e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot hybrid_ref.s000
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 7500
VMC Eavg = -2.0360e+00
VMC Evar = 1.8023e-01
Total weights = 3.0000e+04
e_sum: -6.1079e+04
w_sum: 3.0000e+04
e_avg: -2.0360e+00
e_square_sum: 1.2976e+05
e_square_avg: 4.3255e+00
e_var: 1.8023e-01
Parameter # 0 Hamiltonian term: 1.3871e+00
Parameter # 0 Overlap term: -7.5612e-01
Parameter # 1 Hamiltonian term: 2.6345e-03
Parameter # 1 Overlap term: -5.3450e-04
Parameter # 2 Hamiltonian term: 3.4590e-02
Parameter # 2 Overlap term: -1.5231e-02
Parameter # 3 Hamiltonian term: 2.0169e-01
Parameter # 3 Overlap term: -1.0089e-01
Parameter # 4 Hamiltonian term: 5.3271e-01
Parameter # 4 Overlap term: -2.7568e-01
Parameter # 5 Hamiltonian term: 7.8828e-01
Parameter # 5 Overlap term: -3.9340e-01
Parameter # 6 Hamiltonian term: 7.8426e-01
Parameter # 6 Overlap term: -3.8698e-01
Parameter # 7 Hamiltonian term: 7.0682e-01
Parameter # 7 Overlap term: -3.4699e-01
Parameter # 8 Hamiltonian term: 5.5752e-01
Parameter # 8 Overlap term: -2.6075e-01
Parameter # 9 Hamiltonian term: 2.9986e-01
Parameter # 9 Overlap term: -1.4238e-01
Parameter # 10 Hamiltonian term: 1.1851e-01
Parameter # 10 Overlap term: -5.6545e-02
Parameter # 11 Hamiltonian term: 5.9493e-02
Parameter # 11 Overlap term: -2.7778e-02
Parameter # 12 Hamiltonian term: 4.0631e-01
Parameter # 12 Overlap term: -2.1049e-01
Parameter # 13 Hamiltonian term: 1.1408e+00
Parameter # 13 Overlap term: -5.3992e-01
Parameter # 14 Hamiltonian term: 1.6402e+00
Parameter # 14 Overlap term: -7.9480e-01
Parameter # 15 Hamiltonian term: 1.4778e+00
Parameter # 15 Overlap term: -7.6085e-01
Parameter # 16 Hamiltonian term: 1.0890e+00
Parameter # 16 Overlap term: -5.3726e-01
Parameter # 17 Hamiltonian term: 8.7702e-01
Parameter # 17 Overlap term: -4.2204e-01
Parameter # 18 Hamiltonian term: 7.3844e-01
Parameter # 18 Overlap term: -3.5051e-01
Parameter # 19 Hamiltonian term: 4.5058e-01
Parameter # 19 Overlap term: -2.1955e-01
Parameter # 20 Hamiltonian term: 1.9057e-01
Parameter # 20 Overlap term: -9.7412e-02
Parameter # 21 Hamiltonian term: 2.7389e-01
Parameter # 21 Overlap term: -1.4560e-01
Parameter # 22 Hamiltonian term: 1.4064e+00
Parameter # 22 Overlap term: -6.9640e-01
Parameter # 23 Hamiltonian term: 2.3553e+00
Parameter # 23 Overlap term: -1.1722e+00
Parameter # 24 Hamiltonian term: 2.6583e+00
Parameter # 24 Overlap term: -1.2841e+00
Parameter # 25 Hamiltonian term: 2.7500e+00
Parameter # 25 Overlap term: -1.3024e+00
Parameter # 26 Hamiltonian term: 2.9208e+00
Parameter # 26 Overlap term: -1.4170e+00
Parameter # 27 Hamiltonian term: 3.1883e+00
Parameter # 27 Overlap term: -1.6144e+00
Parameter # 28 Hamiltonian term: 3.2131e+00
Parameter # 28 Overlap term: -1.6020e+00
Parameter # 29 Hamiltonian term: 2.5925e+00
Parameter # 29 Overlap term: -1.2836e+00
Parameter # 30 Hamiltonian term: 1.7348e+00
Parameter # 30 Overlap term: -8.7560e-01
Execution time = 8.8984e-02
</log>
</opt>
<opt stage="main" walkers="30000">
<log>
Number of Parameters: 31
Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03
Using RMSprop
Execution time = 2.1796e-01
</log>
<optVariables href="hybrid_ref.s000.opt.xml">
CSFcoeff_1 -5.202618e-01 3 1 ON 0
uu_0 5.680145e-01 1 1 ON 1
uu_1 3.699066e-01 1 1 ON 2
uu_2 2.108903e-01 1 1 ON 3
uu_3 9.273348e-02 1 1 ON 4
uu_4 5.302315e-03 1 1 ON 5
uu_5 -3.330238e-02 1 1 ON 6
uu_6 -2.484262e-02 1 1 ON 7
uu_7 8.550090e-03 1 1 ON 8
uu_8 3.761569e-02 1 1 ON 9
uu_9 2.978949e-02 1 1 ON 10
ud_0 9.167957e-01 1 1 ON 11
ud_1 5.757070e-01 1 1 ON 12
ud_2 3.464612e-01 1 1 ON 13
ud_3 1.896177e-01 1 1 ON 14
ud_4 8.761783e-02 1 1 ON 15
ud_5 3.483124e-02 1 1 ON 16
ud_6 3.705381e-02 1 1 ON 17
ud_7 6.350209e-02 1 1 ON 18
ud_8 7.719799e-02 1 1 ON 19
ud_9 5.830395e-02 1 1 ON 20
eH_0 1.544505e-02 1 1 ON 21
eH_1 2.937886e-02 1 1 ON 22
eH_2 -1.132423e-01 1 1 ON 23
eH_3 -9.461072e-02 1 1 ON 24
eH_4 -1.065133e-01 1 1 ON 25
eH_5 -7.827201e-02 1 1 ON 26
eH_6 -3.620329e-02 1 1 ON 27
eH_7 -6.730266e-03 1 1 ON 28
eH_8 8.387462e-03 1 1 ON 29
eH_9 4.945408e-03 1 1 ON 30
</optVariables>
Restore the number of walkers to 1, removing 0 walkers.
</opt>
</optimization-report>
Finished a hybrid step
QMC Execution time = 0.4384 secs
=========================================================
Start QMCFixedSampleLinearOptimize
File Root hybrid_ref.s001 append = no
=========================================================
Skip QMCDriver::putQMCInfo
Resetting Properties of the walkers 1 x 13
=========================================================
Start VMC
File Root hybrid_ref.s001 append = no
=========================================================
Using existing walkers
Resetting Properties of the walkers 1 x 13
<vmc function="put">
qmc_counter=1 my_counter=0
time step = 0.05
blocks = 2000
steps = 4
substeps = 1
current = 0
target samples = 3e+04
walkers/mpi = 1
stepsbetweensamples = 1
<parameter name="blocks" condition="int">2000</parameter>
<parameter name="blocks_between_recompute" condition="int">0</parameter>
<parameter name="check_properties" condition="int">100</parameter>
<parameter name="checkproperties" condition="int">100</parameter>
<parameter name="current" condition="int">0</parameter>
<parameter name="dmcwalkersperthread" condition="real">7500</parameter>
<parameter name="maxcpusecs" condition="real">3.6e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">1</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">1</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">3e+04</parameter>
<parameter name="samplesperthread" condition="real">7500</parameter>
<parameter name="steps" condition="int">4</parameter>
<parameter name="stepsbetweensamples" condition="int">1</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">0.05</parameter>
<parameter name="time_step" condition="au">0.05</parameter>
<parameter name="timestep" condition="au">0.05</parameter>
<parameter name="use_drift" condition="string">yes</parameter>
<parameter name="usedrift" condition="string">yes</parameter>
<parameter name="walkers" condition="int">1</parameter>
<parameter name="warmup_steps" condition="int">1000</parameter>
<parameter name="warmupsteps" condition="int">1000</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
Walker Samples are dumped every 1 steps.
</vmc>
Restarting, cummulative properties:
energy = -2.111
variance = 0
r2accepted = 1e-10
r2proposed = 1e-10
Set drift_modifier UNR parameter a = 1
Using QMCCostFunction::QMCCostFunction
Using Default Cost Function: Cost = <|E-E_ff|^2>
Set drift_modifier UNR parameter a = 1.0000e+00
Doing hybrid run
This is methodName: descent
<optimization-report>
<vmc stage="main" blocks="2000">
Cannot make clones again. Use existing 1 clones
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =30000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
Anonymous Buffer size per walker : 1704 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 1
time step = 0.05
reference energy = -1.86166
reference variance = 0.186024
====================================================
Execution time = 1.4032e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot hybrid_ref.s001
QMCCostFunction is created with 1 threads.
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 7500
VMC Eavg = -2.0089e+00
VMC Evar = 3.4558e-01
Total weights = 3.0000e+04
Execution time = 8.5160e-02
</log>
</opt>
<opt stage="main" walkers="30000">
<log>
entering engine_start function
<optimization-report>
<vmc stage="main" blocks="2000">
Cannot make clones again. Use existing 1 clones
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =30000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 1
time step = 0.05
reference energy = -1.83415
reference variance = 0.108209
====================================================
Execution time = 1.3874e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot hybrid_ref.s001
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 7500
VMC Eavg = -2.0475e+00
VMC Evar = 2.1622e-01
Total weights = 3.0000e+04
e_sum: -6.1426e+04
w_sum: 3.0000e+04
e_avg: -2.0475e+00
e_square_sum: 1.3226e+05
e_square_avg: 4.4086e+00
e_var: 2.1622e-01
Parameter # 0 Hamiltonian term: 1.4758e+00
Parameter # 0 Overlap term: -8.1164e-01
Parameter # 1 Hamiltonian term: 2.5861e-03
Parameter # 1 Overlap term: -6.0045e-04
Parameter # 2 Hamiltonian term: 3.5923e-02
Parameter # 2 Overlap term: -1.6202e-02
Parameter # 3 Hamiltonian term: 1.9081e-01
Parameter # 3 Overlap term: -1.0549e-01
Parameter # 4 Hamiltonian term: 5.3538e-01
Parameter # 4 Overlap term: -2.7609e-01
Parameter # 5 Hamiltonian term: 7.6268e-01
Parameter # 5 Overlap term: -3.8476e-01
Parameter # 6 Hamiltonian term: 7.7131e-01
Parameter # 6 Overlap term: -3.6685e-01
Parameter # 7 Hamiltonian term: 7.0095e-01
Parameter # 7 Overlap term: -3.3039e-01
Parameter # 8 Hamiltonian term: 5.7347e-01
Parameter # 8 Overlap term: -2.6896e-01
Parameter # 9 Hamiltonian term: 3.2929e-01
Parameter # 9 Overlap term: -1.5870e-01
Parameter # 10 Hamiltonian term: 1.4027e-01
Parameter # 10 Overlap term: -6.6014e-02
Parameter # 11 Hamiltonian term: 5.4971e-02
Parameter # 11 Overlap term: -2.8550e-02
Parameter # 12 Hamiltonian term: 4.5406e-01
Parameter # 12 Overlap term: -2.1542e-01
Parameter # 13 Hamiltonian term: 1.1267e+00
Parameter # 13 Overlap term: -5.6845e-01
Parameter # 14 Hamiltonian term: 1.6880e+00
Parameter # 14 Overlap term: -8.1967e-01
Parameter # 15 Hamiltonian term: 1.5132e+00
Parameter # 15 Overlap term: -7.6943e-01
Parameter # 16 Hamiltonian term: 1.0922e+00
Parameter # 16 Overlap term: -5.3335e-01
Parameter # 17 Hamiltonian term: 8.5034e-01
Parameter # 17 Overlap term: -3.9898e-01
Parameter # 18 Hamiltonian term: 7.0258e-01
Parameter # 18 Overlap term: -3.2414e-01
Parameter # 19 Hamiltonian term: 4.3624e-01
Parameter # 19 Overlap term: -2.0465e-01
Parameter # 20 Hamiltonian term: 1.8894e-01
Parameter # 20 Overlap term: -9.3977e-02
Parameter # 21 Hamiltonian term: 2.9468e-01
Parameter # 21 Overlap term: -1.4270e-01
Parameter # 22 Hamiltonian term: 1.3810e+00
Parameter # 22 Overlap term: -6.9477e-01
Parameter # 23 Hamiltonian term: 2.3659e+00
Parameter # 23 Overlap term: -1.1802e+00
Parameter # 24 Hamiltonian term: 2.7513e+00
Parameter # 24 Overlap term: -1.3027e+00
Parameter # 25 Hamiltonian term: 2.7750e+00
Parameter # 25 Overlap term: -1.3361e+00
Parameter # 26 Hamiltonian term: 2.9240e+00
Parameter # 26 Overlap term: -1.4408e+00
Parameter # 27 Hamiltonian term: 3.2519e+00
Parameter # 27 Overlap term: -1.6110e+00
Parameter # 28 Hamiltonian term: 3.1612e+00
Parameter # 28 Overlap term: -1.5895e+00
Parameter # 29 Hamiltonian term: 2.5623e+00
Parameter # 29 Overlap term: -1.2653e+00
Parameter # 30 Hamiltonian term: 1.7441e+00
Parameter # 30 Overlap term: -8.5274e-01
Execution time = 9.4229e-02
</log>
</opt>
<opt stage="main" walkers="30000">
<log>
Number of Parameters: 31
Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03
Using RMSprop
Execution time = 2.3301e-01
</log>
<optVariables href="hybrid_ref.s001.opt.xml">
CSFcoeff_1 -5.189603e-01 3 1 ON 0
uu_0 5.669838e-01 1 1 ON 1
uu_1 3.689971e-01 1 1 ON 2
uu_2 2.142510e-01 1 1 ON 3
uu_3 9.392885e-02 1 1 ON 4
uu_4 7.320177e-03 1 1 ON 5
uu_5 -3.654216e-02 1 1 ON 6
uu_6 -2.851574e-02 1 1 ON 7
uu_7 7.557252e-03 1 1 ON 8
uu_8 3.709221e-02 1 1 ON 9
uu_9 2.814075e-02 1 1 ON 10
ud_0 9.181495e-01 1 1 ON 11
ud_1 5.749925e-01 1 1 ON 12
ud_2 3.475351e-01 1 1 ON 13
ud_3 1.890931e-01 1 1 ON 14
ud_4 8.860633e-02 1 1 ON 15
ud_5 3.478805e-02 1 1 ON 16
ud_6 3.510861e-02 1 1 ON 17
ud_7 6.181307e-02 1 1 ON 18
ud_8 7.408158e-02 1 1 ON 19
ud_9 5.884240e-02 1 1 ON 20
eH_0 1.529729e-02 1 1 ON 21
eH_1 3.220503e-02 1 1 ON 22
eH_2 -1.115140e-01 1 1 ON 23
eH_3 -9.655953e-02 1 1 ON 24
eH_4 -1.069439e-01 1 1 ON 25
eH_5 -7.738221e-02 1 1 ON 26
eH_6 -3.568543e-02 1 1 ON 27
eH_7 -4.774547e-03 1 1 ON 28
eH_8 9.890060e-03 1 1 ON 29
eH_9 4.966637e-03 1 1 ON 30
</optVariables>
Restore the number of walkers to 1, removing 0 walkers.
</opt>
</optimization-report>
Finished a hybrid step
QMC Execution time = 0.4593 secs
=========================================================
Start QMCFixedSampleLinearOptimize
File Root hybrid_ref.s002 append = no
=========================================================
Skip QMCDriver::putQMCInfo
Resetting Properties of the walkers 1 x 13
=========================================================
Start VMC
File Root hybrid_ref.s002 append = no
=========================================================
Using existing walkers
Resetting Properties of the walkers 1 x 13
<vmc function="put">
qmc_counter=2 my_counter=0
time step = 0.05
blocks = 2000
steps = 4
substeps = 1
current = 0
target samples = 3e+04
walkers/mpi = 1
stepsbetweensamples = 1
<parameter name="blocks" condition="int">2000</parameter>
<parameter name="blocks_between_recompute" condition="int">0</parameter>
<parameter name="check_properties" condition="int">100</parameter>
<parameter name="checkproperties" condition="int">100</parameter>
<parameter name="current" condition="int">0</parameter>
<parameter name="dmcwalkersperthread" condition="real">7500</parameter>
<parameter name="maxcpusecs" condition="real">3.6e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">1</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">1</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">3e+04</parameter>
<parameter name="samplesperthread" condition="real">7500</parameter>
<parameter name="steps" condition="int">4</parameter>
<parameter name="stepsbetweensamples" condition="int">1</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">0.05</parameter>
<parameter name="time_step" condition="au">0.05</parameter>
<parameter name="timestep" condition="au">0.05</parameter>
<parameter name="use_drift" condition="string">yes</parameter>
<parameter name="usedrift" condition="string">yes</parameter>
<parameter name="walkers" condition="int">1</parameter>
<parameter name="warmup_steps" condition="int">1000</parameter>
<parameter name="warmupsteps" condition="int">1000</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
Walker Samples are dumped every 1 steps.
</vmc>
Restarting, cummulative properties:
energy = -1.979
variance = 0
r2accepted = 1e-10
r2proposed = 1e-10
Set drift_modifier UNR parameter a = 1
Using QMCCostFunction::QMCCostFunction
Using Default Cost Function: Cost = <|E-E_ff|^2>
Set drift_modifier UNR parameter a = 1.0000e+00
Doing hybrid run
This is methodName: descent
<optimization-report>
<vmc stage="main" blocks="2000">
Cannot make clones again. Use existing 1 clones
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =30000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
Anonymous Buffer size per walker : 1704 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 2
time step = 0.05
reference energy = -2.1317
reference variance = 0.217513
====================================================
Execution time = 1.4355e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot hybrid_ref.s002
QMCCostFunction is created with 1 threads.
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 7500
VMC Eavg = -2.0496e+00
VMC Evar = 1.7259e-01
Total weights = 3.0000e+04
Execution time = 8.4356e-02
</log>
</opt>
<opt stage="main" walkers="30000">
<log>
entering engine_start function
<optimization-report>
<vmc stage="main" blocks="2000">
Cannot make clones again. Use existing 1 clones
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =30000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 2
time step = 0.05
reference energy = -2.17652
reference variance = 0.149157
====================================================
Execution time = 1.3637e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot hybrid_ref.s002
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 7500
VMC Eavg = -2.0619e+00
VMC Evar = 1.6325e-01
Total weights = 3.0000e+04
e_sum: -6.1858e+04
w_sum: 3.0000e+04
e_avg: -2.0619e+00
e_square_sum: 1.3244e+05
e_square_avg: 4.4148e+00
e_var: 1.6325e-01
Parameter # 0 Hamiltonian term: 1.2919e+00
Parameter # 0 Overlap term: -6.8774e-01
Parameter # 1 Hamiltonian term: -6.6912e-04
Parameter # 1 Overlap term: -1.0198e-03
Parameter # 2 Hamiltonian term: 2.7846e-02
Parameter # 2 Overlap term: -1.7335e-02
Parameter # 3 Hamiltonian term: 1.9498e-01
Parameter # 3 Overlap term: -9.7693e-02
Parameter # 4 Hamiltonian term: 5.2753e-01
Parameter # 4 Overlap term: -2.5690e-01
Parameter # 5 Hamiltonian term: 7.6386e-01
Parameter # 5 Overlap term: -3.7504e-01
Parameter # 6 Hamiltonian term: 7.6759e-01
Parameter # 6 Overlap term: -3.7587e-01
Parameter # 7 Hamiltonian term: 7.3290e-01
Parameter # 7 Overlap term: -3.3863e-01
Parameter # 8 Hamiltonian term: 5.7404e-01
Parameter # 8 Overlap term: -2.7759e-01
Parameter # 9 Hamiltonian term: 3.4023e-01
Parameter # 9 Overlap term: -1.6155e-01
Parameter # 10 Hamiltonian term: 1.4054e-01
Parameter # 10 Overlap term: -6.7493e-02
Parameter # 11 Hamiltonian term: 5.7830e-02
Parameter # 11 Overlap term: -2.6367e-02
Parameter # 12 Hamiltonian term: 4.2923e-01
Parameter # 12 Overlap term: -2.0173e-01
Parameter # 13 Hamiltonian term: 1.1348e+00
Parameter # 13 Overlap term: -5.3967e-01
Parameter # 14 Hamiltonian term: 1.6354e+00
Parameter # 14 Overlap term: -8.0049e-01
Parameter # 15 Hamiltonian term: 1.5511e+00
Parameter # 15 Overlap term: -7.5807e-01
Parameter # 16 Hamiltonian term: 1.0907e+00
Parameter # 16 Overlap term: -5.4820e-01
Parameter # 17 Hamiltonian term: 8.8718e-01
Parameter # 17 Overlap term: -4.3191e-01
Parameter # 18 Hamiltonian term: 7.5220e-01
Parameter # 18 Overlap term: -3.4714e-01
Parameter # 19 Hamiltonian term: 4.3542e-01
Parameter # 19 Overlap term: -2.1108e-01
Parameter # 20 Hamiltonian term: 1.8888e-01
Parameter # 20 Overlap term: -9.1345e-02
Parameter # 21 Hamiltonian term: 2.7406e-01
Parameter # 21 Overlap term: -1.3975e-01
Parameter # 22 Hamiltonian term: 1.3563e+00
Parameter # 22 Overlap term: -6.7139e-01
Parameter # 23 Hamiltonian term: 2.4839e+00
Parameter # 23 Overlap term: -1.1402e+00
Parameter # 24 Hamiltonian term: 2.6390e+00
Parameter # 24 Overlap term: -1.3019e+00
Parameter # 25 Hamiltonian term: 2.7239e+00
Parameter # 25 Overlap term: -1.3404e+00
Parameter # 26 Hamiltonian term: 2.9946e+00
Parameter # 26 Overlap term: -1.4237e+00
Parameter # 27 Hamiltonian term: 3.2583e+00
Parameter # 27 Overlap term: -1.6006e+00
Parameter # 28 Hamiltonian term: 3.2155e+00
Parameter # 28 Overlap term: -1.5855e+00
Parameter # 29 Hamiltonian term: 2.5691e+00
Parameter # 29 Overlap term: -1.2675e+00
Parameter # 30 Hamiltonian term: 1.8103e+00
Parameter # 30 Overlap term: -8.6716e-01
Execution time = 8.9491e-02
</log>
</opt>
<opt stage="main" walkers="30000">
<log>
Number of Parameters: 31
Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03
Using RMSprop
Execution time = 2.2590e-01
</log>
<optVariables href="hybrid_ref.s002.opt.xml">
CSFcoeff_1 -5.184438e-01 3 1 ON 0
uu_0 5.692695e-01 1 1 ON 1
uu_1 3.715564e-01 1 1 ON 2
uu_2 2.140334e-01 1 1 ON 3
uu_3 9.362150e-02 1 1 ON 4
uu_4 7.447743e-03 1 1 ON 5
uu_5 -3.425068e-02 1 1 ON 6
uu_6 -3.041401e-02 1 1 ON 7
uu_7 7.813004e-03 1 1 ON 8
uu_8 3.636230e-02 1 1 ON 9
uu_9 2.821436e-02 1 1 ON 10
ud_0 9.163491e-01 1 1 ON 11
ud_1 5.744680e-01 1 1 ON 12
ud_2 3.465247e-01 1 1 ON 13
ud_3 1.901444e-01 1 1 ON 14
ud_4 8.847705e-02 1 1 ON 15
ud_5 3.835174e-02 1 1 ON 16
ud_6 3.597217e-02 1 1 ON 17
ud_7 6.081785e-02 1 1 ON 18
ud_8 7.508388e-02 1 1 ON 19
ud_9 5.857177e-02 1 1 ON 20
eH_0 1.614714e-02 1 1 ON 21
eH_1 3.307243e-02 1 1 ON 22
eH_2 -1.150865e-01 1 1 ON 23
eH_3 -9.480425e-02 1 1 ON 24
eH_4 -1.062575e-01 1 1 ON 25
eH_5 -7.951662e-02 1 1 ON 26
eH_6 -3.532540e-02 1 1 ON 27
eH_7 -4.269022e-03 1 1 ON 28
eH_8 1.149465e-02 1 1 ON 29
eH_9 4.346153e-03 1 1 ON 30
</optVariables>
Restore the number of walkers to 1, removing 0 walkers.
</opt>
</optimization-report>
Finished a hybrid step
QMC Execution time = 0.4546 secs
=========================================================
Start QMCFixedSampleLinearOptimize
File Root hybrid_ref.s003 append = no
=========================================================
Skip QMCDriver::putQMCInfo
Resetting Properties of the walkers 1 x 13
=========================================================
Start VMC
File Root hybrid_ref.s003 append = no
=========================================================
Using existing walkers
Resetting Properties of the walkers 1 x 13
<vmc function="put">
qmc_counter=3 my_counter=0
time step = 0.05
blocks = 2000
steps = 4
substeps = 1
current = 0
target samples = 3e+04
walkers/mpi = 1
stepsbetweensamples = 1
<parameter name="blocks" condition="int">2000</parameter>
<parameter name="blocks_between_recompute" condition="int">0</parameter>
<parameter name="check_properties" condition="int">100</parameter>
<parameter name="checkproperties" condition="int">100</parameter>
<parameter name="current" condition="int">0</parameter>
<parameter name="dmcwalkersperthread" condition="real">7500</parameter>
<parameter name="maxcpusecs" condition="real">3.6e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">1</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">1</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">3e+04</parameter>
<parameter name="samplesperthread" condition="real">7500</parameter>
<parameter name="steps" condition="int">4</parameter>
<parameter name="stepsbetweensamples" condition="int">1</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">0.05</parameter>
<parameter name="time_step" condition="au">0.05</parameter>
<parameter name="timestep" condition="au">0.05</parameter>
<parameter name="use_drift" condition="string">yes</parameter>
<parameter name="usedrift" condition="string">yes</parameter>
<parameter name="walkers" condition="int">1</parameter>
<parameter name="warmup_steps" condition="int">1000</parameter>
<parameter name="warmupsteps" condition="int">1000</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
Walker Samples are dumped every 1 steps.
</vmc>
Restarting, cummulative properties:
energy = -2.038
variance = 0
r2accepted = 1e-10
r2proposed = 1e-10
Set drift_modifier UNR parameter a = 1
Using QMCCostFunction::QMCCostFunction
Using Default Cost Function: Cost = <|E-E_ff|^2>
Set drift_modifier UNR parameter a = 1.0000e+00
Doing hybrid run
This is methodName: descent
<optimization-report>
<vmc stage="main" blocks="2000">
Cannot make clones again. Use existing 1 clones
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =30000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
Anonymous Buffer size per walker : 1704 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 3
time step = 0.05
reference energy = -1.96583
reference variance = 0.0911639
====================================================
Execution time = 1.4454e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot hybrid_ref.s003
QMCCostFunction is created with 1 threads.
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 7500
VMC Eavg = -2.0585e+00
VMC Evar = 1.8421e-01
Total weights = 3.0000e+04
Execution time = 8.3066e-02
</log>
</opt>
<opt stage="main" walkers="30000">
<log>
entering engine_start function
<optimization-report>
<vmc stage="main" blocks="2000">
Cannot make clones again. Use existing 1 clones
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =30000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 3
time step = 0.05
reference energy = -2.33365
reference variance = 0.271557
====================================================
Execution time = 1.3699e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot hybrid_ref.s003
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 7500
VMC Eavg = -2.0774e+00
VMC Evar = 1.7009e-01
Total weights = 3.0000e+04
e_sum: -6.2322e+04
w_sum: 3.0000e+04
e_avg: -2.0774e+00
e_square_sum: 1.3457e+05
e_square_avg: 4.4857e+00
e_var: 1.7009e-01
Parameter # 0 Hamiltonian term: 1.3373e+00
Parameter # 0 Overlap term: -7.0582e-01
Parameter # 1 Hamiltonian term: 1.3843e-03
Parameter # 1 Overlap term: -7.6899e-04
Parameter # 2 Hamiltonian term: 3.6111e-02
Parameter # 2 Overlap term: -1.6809e-02
Parameter # 3 Hamiltonian term: 1.9571e-01
Parameter # 3 Overlap term: -1.0252e-01
Parameter # 4 Hamiltonian term: 5.3596e-01
Parameter # 4 Overlap term: -2.6653e-01
Parameter # 5 Hamiltonian term: 7.8048e-01
Parameter # 5 Overlap term: -3.7791e-01
Parameter # 6 Hamiltonian term: 7.9507e-01
Parameter # 6 Overlap term: -3.7598e-01
Parameter # 7 Hamiltonian term: 7.3090e-01
Parameter # 7 Overlap term: -3.4556e-01
Parameter # 8 Hamiltonian term: 5.8577e-01
Parameter # 8 Overlap term: -2.7538e-01
Parameter # 9 Hamiltonian term: 3.1382e-01
Parameter # 9 Overlap term: -1.5782e-01
Parameter # 10 Hamiltonian term: 1.3391e-01
Parameter # 10 Overlap term: -5.8980e-02
Parameter # 11 Hamiltonian term: 5.7745e-02
Parameter # 11 Overlap term: -2.7228e-02
Parameter # 12 Hamiltonian term: 4.4385e-01
Parameter # 12 Overlap term: -2.0721e-01
Parameter # 13 Hamiltonian term: 1.1463e+00
Parameter # 13 Overlap term: -5.5080e-01
Parameter # 14 Hamiltonian term: 1.6234e+00
Parameter # 14 Overlap term: -7.9561e-01
Parameter # 15 Hamiltonian term: 1.5277e+00
Parameter # 15 Overlap term: -7.3425e-01
Parameter # 16 Hamiltonian term: 1.1478e+00
Parameter # 16 Overlap term: -5.4006e-01
Parameter # 17 Hamiltonian term: 9.0006e-01
Parameter # 17 Overlap term: -4.5742e-01
Parameter # 18 Hamiltonian term: 7.6798e-01
Parameter # 18 Overlap term: -3.6691e-01
Parameter # 19 Hamiltonian term: 4.3881e-01
Parameter # 19 Overlap term: -2.0532e-01
Parameter # 20 Hamiltonian term: 1.8371e-01
Parameter # 20 Overlap term: -7.9600e-02
Parameter # 21 Hamiltonian term: 2.9566e-01
Parameter # 21 Overlap term: -1.4075e-01
Parameter # 22 Hamiltonian term: 1.3999e+00
Parameter # 22 Overlap term: -6.8622e-01
Parameter # 23 Hamiltonian term: 2.3887e+00
Parameter # 23 Overlap term: -1.1732e+00
Parameter # 24 Hamiltonian term: 2.7744e+00
Parameter # 24 Overlap term: -1.3049e+00
Parameter # 25 Hamiltonian term: 2.7915e+00
Parameter # 25 Overlap term: -1.3433e+00
Parameter # 26 Hamiltonian term: 2.9501e+00
Parameter # 26 Overlap term: -1.4327e+00
Parameter # 27 Hamiltonian term: 3.3162e+00
Parameter # 27 Overlap term: -1.5788e+00
Parameter # 28 Hamiltonian term: 3.1604e+00
Parameter # 28 Overlap term: -1.5576e+00
Parameter # 29 Hamiltonian term: 2.6298e+00
Parameter # 29 Overlap term: -1.2459e+00
Parameter # 30 Hamiltonian term: 1.7730e+00
Parameter # 30 Overlap term: -8.6694e-01
Execution time = 8.3125e-02
</log>
</opt>
<opt stage="main" walkers="30000">
<log>
Number of Parameters: 31
Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03
Using RMSprop
Execution time = 2.2016e-01
</log>
<optVariables href="hybrid_ref.s003.opt.xml">
CSFcoeff_1 -5.178020e-01 3 1 ON 0
uu_0 5.687215e-01 1 1 ON 1
uu_1 3.703902e-01 1 1 ON 2
uu_2 2.157732e-01 1 1 ON 3
uu_3 9.436827e-02 1 1 ON 4
uu_4 7.559307e-03 1 1 ON 5
uu_5 -3.668170e-02 1 1 ON 6
uu_6 -3.043954e-02 1 1 ON 7
uu_7 7.177462e-03 1 1 ON 8
uu_8 3.833917e-02 1 1 ON 9
uu_9 2.565451e-02 1 1 ON 10
ud_0 9.163649e-01 1 1 ON 11
ud_1 5.739692e-01 1 1 ON 12
ud_2 3.466999e-01 1 1 ON 13
ud_3 1.914134e-01 1 1 ON 14
ud_4 8.835624e-02 1 1 ON 15
ud_5 3.505760e-02 1 1 ON 16
ud_6 3.833932e-02 1 1 ON 17
ud_7 6.112736e-02 1 1 ON 18
ud_8 7.304256e-02 1 1 ON 19
ud_9 5.619208e-02 1 1 ON 20
eH_0 1.566373e-02 1 1 ON 21
eH_1 3.396627e-02 1 1 ON 22
eH_2 -1.129253e-01 1 1 ON 23
eH_3 -9.666230e-02 1 1 ON 24
eH_4 -1.064598e-01 1 1 ON 25
eH_5 -7.802289e-02 1 1 ON 26
eH_6 -3.601200e-02 1 1 ON 27
eH_7 -3.153054e-03 1 1 ON 28
eH_8 8.946136e-03 1 1 ON 29
eH_9 5.333280e-03 1 1 ON 30
</optVariables>
Restore the number of walkers to 1, removing 0 walkers.
</opt>
</optimization-report>
Finished a hybrid step
QMC Execution time = 0.4486 secs
=========================================================
Start QMCFixedSampleLinearOptimize
File Root hybrid_ref.s004 append = no
=========================================================
Skip QMCDriver::putQMCInfo
Resetting Properties of the walkers 1 x 13
=========================================================
Start VMC
File Root hybrid_ref.s004 append = no
=========================================================
Using existing walkers
Resetting Properties of the walkers 1 x 13
<vmc function="put">
qmc_counter=4 my_counter=0
time step = 0.05
blocks = 2000
steps = 4
substeps = 1
current = 0
target samples = 3e+04
walkers/mpi = 1
stepsbetweensamples = 1
<parameter name="blocks" condition="int">2000</parameter>
<parameter name="blocks_between_recompute" condition="int">0</parameter>
<parameter name="check_properties" condition="int">100</parameter>
<parameter name="checkproperties" condition="int">100</parameter>
<parameter name="current" condition="int">0</parameter>
<parameter name="dmcwalkersperthread" condition="real">7500</parameter>
<parameter name="maxcpusecs" condition="real">3.6e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">1</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">1</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">3e+04</parameter>
<parameter name="samplesperthread" condition="real">7500</parameter>
<parameter name="steps" condition="int">4</parameter>
<parameter name="stepsbetweensamples" condition="int">1</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">0.05</parameter>
<parameter name="time_step" condition="au">0.05</parameter>
<parameter name="timestep" condition="au">0.05</parameter>
<parameter name="use_drift" condition="string">yes</parameter>
<parameter name="usedrift" condition="string">yes</parameter>
<parameter name="walkers" condition="int">1</parameter>
<parameter name="warmup_steps" condition="int">1000</parameter>
<parameter name="warmupsteps" condition="int">1000</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
Walker Samples are dumped every 1 steps.
</vmc>
Restarting, cummulative properties:
energy = -2.066
variance = 0
r2accepted = 1e-10
r2proposed = 1e-10
Set drift_modifier UNR parameter a = 1
Using QMCCostFunction::QMCCostFunction
Using Default Cost Function: Cost = <|E-E_ff|^2>
Set drift_modifier UNR parameter a = 1.0000e+00
Doing hybrid run
This is methodName: descent
<optimization-report>
<vmc stage="main" blocks="2000">
Cannot make clones again. Use existing 1 clones
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =30000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
Anonymous Buffer size per walker : 1704 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 4
time step = 0.05
reference energy = -1.9538
reference variance = 0.0200424
====================================================
Execution time = 1.4174e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot hybrid_ref.s004
QMCCostFunction is created with 1 threads.
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 7500
VMC Eavg = -2.0757e+00
VMC Evar = 1.5791e-01
Total weights = 3.0000e+04
Execution time = 8.5413e-02
</log>
</opt>
<opt stage="main" walkers="30000">
<log>
entering engine_start function
<optimization-report>
<vmc stage="main" blocks="2000">
Cannot make clones again. Use existing 1 clones
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =30000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 4
time step = 0.05
reference energy = -2.41153
reference variance = 0.490383
====================================================
Execution time = 1.4150e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot hybrid_ref.s004
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 7500
VMC Eavg = -2.0637e+00
VMC Evar = 1.9509e-01
Total weights = 3.0000e+04
e_sum: -6.1911e+04
w_sum: 3.0000e+04
e_avg: -2.0637e+00
e_square_sum: 1.3362e+05
e_square_avg: 4.4539e+00
e_var: 1.9509e-01
Parameter # 0 Hamiltonian term: 1.3953e+00
Parameter # 0 Overlap term: -7.4628e-01
Parameter # 1 Hamiltonian term: 2.3397e-03
Parameter # 1 Overlap term: -4.9081e-04
Parameter # 2 Hamiltonian term: 3.6980e-02
Parameter # 2 Overlap term: -1.3551e-02
Parameter # 3 Hamiltonian term: 1.8259e-01
Parameter # 3 Overlap term: -9.4911e-02
Parameter # 4 Hamiltonian term: 5.2377e-01
Parameter # 4 Overlap term: -2.6032e-01
Parameter # 5 Hamiltonian term: 7.7797e-01
Parameter # 5 Overlap term: -3.7905e-01
Parameter # 6 Hamiltonian term: 7.8363e-01
Parameter # 6 Overlap term: -3.7960e-01
Parameter # 7 Hamiltonian term: 7.2425e-01
Parameter # 7 Overlap term: -3.4568e-01
Parameter # 8 Hamiltonian term: 5.7248e-01
Parameter # 8 Overlap term: -2.7941e-01
Parameter # 9 Hamiltonian term: 3.3038e-01
Parameter # 9 Overlap term: -1.5870e-01
Parameter # 10 Hamiltonian term: 1.4242e-01
Parameter # 10 Overlap term: -6.3523e-02
Parameter # 11 Hamiltonian term: 6.4494e-02
Parameter # 11 Overlap term: -2.7779e-02
Parameter # 12 Hamiltonian term: 4.3890e-01
Parameter # 12 Overlap term: -2.1624e-01
Parameter # 13 Hamiltonian term: 1.1466e+00
Parameter # 13 Overlap term: -5.6820e-01
Parameter # 14 Hamiltonian term: 1.6632e+00
Parameter # 14 Overlap term: -8.1107e-01
Parameter # 15 Hamiltonian term: 1.5443e+00
Parameter # 15 Overlap term: -7.4139e-01
Parameter # 16 Hamiltonian term: 1.0959e+00
Parameter # 16 Overlap term: -5.2722e-01
Parameter # 17 Hamiltonian term: 8.8024e-01
Parameter # 17 Overlap term: -4.3086e-01
Parameter # 18 Hamiltonian term: 7.2660e-01
Parameter # 18 Overlap term: -3.5452e-01
Parameter # 19 Hamiltonian term: 4.4990e-01
Parameter # 19 Overlap term: -2.0481e-01
Parameter # 20 Hamiltonian term: 1.7447e-01
Parameter # 20 Overlap term: -8.5779e-02
Parameter # 21 Hamiltonian term: 2.8169e-01
Parameter # 21 Overlap term: -1.4618e-01
Parameter # 22 Hamiltonian term: 1.4693e+00
Parameter # 22 Overlap term: -7.0531e-01
Parameter # 23 Hamiltonian term: 2.4036e+00
Parameter # 23 Overlap term: -1.2033e+00
Parameter # 24 Hamiltonian term: 2.7186e+00
Parameter # 24 Overlap term: -1.3237e+00
Parameter # 25 Hamiltonian term: 2.8232e+00
Parameter # 25 Overlap term: -1.3243e+00
Parameter # 26 Hamiltonian term: 2.9726e+00
Parameter # 26 Overlap term: -1.4152e+00
Parameter # 27 Hamiltonian term: 3.2055e+00
Parameter # 27 Overlap term: -1.5969e+00
Parameter # 28 Hamiltonian term: 3.2169e+00
Parameter # 28 Overlap term: -1.5749e+00
Parameter # 29 Hamiltonian term: 2.5469e+00
Parameter # 29 Overlap term: -1.2553e+00
Parameter # 30 Hamiltonian term: 1.7555e+00
Parameter # 30 Overlap term: -8.4332e-01
Execution time = 8.3604e-02
</log>
</opt>
<opt stage="main" walkers="30000">
<log>
Number of Parameters: 31
Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03
Using RMSprop
Execution time = 2.2516e-01
</log>
<optVariables href="hybrid_ref.s004.opt.xml">
CSFcoeff_1 -5.170968e-01 3 1 ON 0
uu_0 5.677202e-01 1 1 ON 1
uu_1 3.683736e-01 1 1 ON 2
uu_2 2.164604e-01 1 1 ON 3
uu_3 9.466645e-02 1 1 ON 4
uu_4 7.784791e-03 1 1 ON 5
uu_5 -3.596092e-02 1 1 ON 6
uu_6 -3.094558e-02 1 1 ON 7
uu_7 7.633197e-03 1 1 ON 8
uu_8 3.737051e-02 1 1 ON 9
uu_9 2.450724e-02 1 1 ON 10
ud_0 9.142884e-01 1 1 ON 11
ud_1 5.746914e-01 1 1 ON 12
ud_2 3.475228e-01 1 1 ON 13
ud_3 1.913838e-01 1 1 ON 14
ud_4 8.810551e-02 1 1 ON 15
ud_5 3.521095e-02 1 1 ON 16
ud_6 3.784959e-02 1 1 ON 17
ud_7 6.145023e-02 1 1 ON 18
ud_8 7.099912e-02 1 1 ON 19
ud_9 5.744788e-02 1 1 ON 20
eH_0 1.687304e-02 1 1 ON 21
eH_1 3.255562e-02 1 1 ON 22
eH_2 -1.117268e-01 1 1 ON 23
eH_3 -9.580218e-02 1 1 ON 24
eH_4 -1.076354e-01 1 1 ON 25
eH_5 -7.984850e-02 1 1 ON 26
eH_6 -3.466713e-02 1 1 ON 27
eH_7 -3.059865e-03 1 1 ON 28
eH_8 1.130007e-02 1 1 ON 29
eH_9 4.619625e-03 1 1 ON 30
</optVariables>
Restore the number of walkers to 1, removing 0 walkers.
</opt>
</optimization-report>
Finished a hybrid step
QMC Execution time = 0.4531 secs
=========================================================
Start QMCFixedSampleLinearOptimize
File Root hybrid_ref.s005 append = no
=========================================================
Skip QMCDriver::putQMCInfo
Resetting Properties of the walkers 1 x 13
=========================================================
Start VMC
File Root hybrid_ref.s005 append = no
=========================================================
Using existing walkers
Resetting Properties of the walkers 1 x 13
<vmc function="put">
qmc_counter=5 my_counter=0
time step = 0.05
blocks = 2000
steps = 4
substeps = 1
current = 0
target samples = 3e+04
walkers/mpi = 1
stepsbetweensamples = 1
<parameter name="blocks" condition="int">2000</parameter>
<parameter name="blocks_between_recompute" condition="int">0</parameter>
<parameter name="check_properties" condition="int">100</parameter>
<parameter name="checkproperties" condition="int">100</parameter>
<parameter name="current" condition="int">0</parameter>
<parameter name="dmcwalkersperthread" condition="real">7500</parameter>
<parameter name="maxcpusecs" condition="real">3.6e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">1</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">1</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">3e+04</parameter>
<parameter name="samplesperthread" condition="real">7500</parameter>
<parameter name="steps" condition="int">4</parameter>
<parameter name="stepsbetweensamples" condition="int">1</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">0.05</parameter>
<parameter name="time_step" condition="au">0.05</parameter>
<parameter name="timestep" condition="au">0.05</parameter>
<parameter name="use_drift" condition="string">yes</parameter>
<parameter name="usedrift" condition="string">yes</parameter>
<parameter name="walkers" condition="int">1</parameter>
<parameter name="warmup_steps" condition="int">1000</parameter>
<parameter name="warmupsteps" condition="int">1000</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
Walker Samples are dumped every 1 steps.
</vmc>
Restarting, cummulative properties:
energy = -2.089
variance = 0
r2accepted = 1e-10
r2proposed = 1e-10
Set drift_modifier UNR parameter a = 1
Using QMCCostFunction::QMCCostFunction
Using Default Cost Function: Cost = <|E-E_ff|^2>
Set drift_modifier UNR parameter a = 1.0000e+00
Doing hybrid run
This is methodName: descent
<optimization-report>
<vmc stage="main" blocks="2000">
Cannot make clones again. Use existing 1 clones
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =30000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
Anonymous Buffer size per walker : 1704 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 5
time step = 0.05
reference energy = -2.07975
reference variance = 0.168155
====================================================
Execution time = 1.4236e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot hybrid_ref.s005
QMCCostFunction is created with 1 threads.
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 7500
VMC Eavg = -2.0647e+00
VMC Evar = 1.9380e-01
Total weights = 3.0000e+04
Execution time = 8.9717e-02
</log>
</opt>
<opt stage="main" walkers="30000">
<log>
entering engine_start function
<optimization-report>
<vmc stage="main" blocks="2000">
Cannot make clones again. Use existing 1 clones
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =30000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 5
time step = 0.05
reference energy = -2.19283
reference variance = 0.107695
====================================================
Execution time = 1.4169e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot hybrid_ref.s005
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 7500
VMC Eavg = -2.0647e+00
VMC Evar = 1.6239e-01
Total weights = 3.0000e+04
e_sum: -6.1940e+04
w_sum: 3.0000e+04
e_avg: -2.0647e+00
e_square_sum: 1.3276e+05
e_square_avg: 4.4252e+00
e_var: 1.6239e-01
Parameter # 0 Hamiltonian term: 1.3515e+00
Parameter # 0 Overlap term: -7.2119e-01
Parameter # 1 Hamiltonian term: 1.3747e-03
Parameter # 1 Overlap term: -7.9006e-04
Parameter # 2 Hamiltonian term: 3.2545e-02
Parameter # 2 Overlap term: -1.5650e-02
Parameter # 3 Hamiltonian term: 1.9363e-01
Parameter # 3 Overlap term: -9.4798e-02
Parameter # 4 Hamiltonian term: 5.1227e-01
Parameter # 4 Overlap term: -2.5560e-01
Parameter # 5 Hamiltonian term: 7.5965e-01
Parameter # 5 Overlap term: -3.7084e-01
Parameter # 6 Hamiltonian term: 7.8807e-01
Parameter # 6 Overlap term: -3.7482e-01
Parameter # 7 Hamiltonian term: 7.3467e-01
Parameter # 7 Overlap term: -3.5219e-01
Parameter # 8 Hamiltonian term: 5.8592e-01
Parameter # 8 Overlap term: -2.8332e-01
Parameter # 9 Hamiltonian term: 3.3530e-01
Parameter # 9 Overlap term: -1.6065e-01
Parameter # 10 Hamiltonian term: 1.3623e-01
Parameter # 10 Overlap term: -6.5251e-02
Parameter # 11 Hamiltonian term: 5.0478e-02
Parameter # 11 Overlap term: -2.4033e-02
Parameter # 12 Hamiltonian term: 4.3801e-01
Parameter # 12 Overlap term: -1.9086e-01
Parameter # 13 Hamiltonian term: 1.1203e+00
Parameter # 13 Overlap term: -5.4320e-01
Parameter # 14 Hamiltonian term: 1.6441e+00
Parameter # 14 Overlap term: -8.1484e-01
Parameter # 15 Hamiltonian term: 1.5478e+00
Parameter # 15 Overlap term: -7.5467e-01
Parameter # 16 Hamiltonian term: 1.1166e+00
Parameter # 16 Overlap term: -5.3630e-01
Parameter # 17 Hamiltonian term: 8.8313e-01
Parameter # 17 Overlap term: -4.3025e-01
Parameter # 18 Hamiltonian term: 7.3433e-01
Parameter # 18 Overlap term: -3.5932e-01
Parameter # 19 Hamiltonian term: 4.6013e-01
Parameter # 19 Overlap term: -2.1706e-01
Parameter # 20 Hamiltonian term: 1.9119e-01
Parameter # 20 Overlap term: -9.1676e-02
Parameter # 21 Hamiltonian term: 2.9118e-01
Parameter # 21 Overlap term: -1.4182e-01
Parameter # 22 Hamiltonian term: 1.4235e+00
Parameter # 22 Overlap term: -6.8692e-01
Parameter # 23 Hamiltonian term: 2.4205e+00
Parameter # 23 Overlap term: -1.1731e+00
Parameter # 24 Hamiltonian term: 2.7343e+00
Parameter # 24 Overlap term: -1.3168e+00
Parameter # 25 Hamiltonian term: 2.7113e+00
Parameter # 25 Overlap term: -1.3540e+00
Parameter # 26 Hamiltonian term: 2.9251e+00
Parameter # 26 Overlap term: -1.4231e+00
Parameter # 27 Hamiltonian term: 3.3359e+00
Parameter # 27 Overlap term: -1.5588e+00
Parameter # 28 Hamiltonian term: 3.1260e+00
Parameter # 28 Overlap term: -1.5457e+00
Parameter # 29 Hamiltonian term: 2.6106e+00
Parameter # 29 Overlap term: -1.2417e+00
Parameter # 30 Hamiltonian term: 1.7386e+00
Parameter # 30 Overlap term: -8.6782e-01
Execution time = 8.9314e-02
</log>
</opt>
<opt stage="main" walkers="30000">
<log>
Number of Parameters: 31
Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03
Using RMSprop
Execution time = 2.3105e-01
</log>
<optVariables href="hybrid_ref.s005.opt.xml">
CSFcoeff_1 -5.165271e-01 3 1 ON 0
uu_0 5.682734e-01 1 1 ON 1
uu_1 3.691600e-01 1 1 ON 2
uu_2 2.161185e-01 1 1 ON 3
uu_3 9.511022e-02 1 1 ON 4
uu_4 8.166605e-03 1 1 ON 5
uu_5 -3.771950e-02 1 1 ON 6
uu_6 -3.122163e-02 1 1 ON 7
uu_7 7.505773e-03 1 1 ON 8
uu_8 3.707497e-02 1 1 ON 9
uu_9 2.506993e-02 1 1 ON 10
ud_0 9.149006e-01 1 1 ON 11
ud_1 5.724618e-01 1 1 ON 12
ud_2 3.472472e-01 1 1 ON 13
ud_3 1.929428e-01 1 1 ON 14
ud_4 8.840549e-02 1 1 ON 15
ud_5 3.473483e-02 1 1 ON 16
ud_6 3.793483e-02 1 1 ON 17
ud_7 6.170216e-02 1 1 ON 18
ud_8 7.092763e-02 1 1 ON 19
ud_9 5.705782e-02 1 1 ON 20
eH_0 1.652113e-02 1 1 ON 21
eH_1 3.256440e-02 1 1 ON 22
eH_2 -1.123251e-01 1 1 ON 23
eH_3 -9.628611e-02 1 1 ON 24
eH_4 -1.061139e-01 1 1 ON 25
eH_5 -7.887331e-02 1 1 ON 26
eH_6 -3.651898e-02 1 1 ON 27
eH_7 -2.073192e-03 1 1 ON 28
eH_8 9.037508e-03 1 1 ON 29
eH_9 6.150462e-03 1 1 ON 30
</optVariables>
Restore the number of walkers to 1, removing 0 walkers.
</opt>
</optimization-report>
Finished a hybrid step
QMC Execution time = 0.4639 secs
=========================================================
Start QMCFixedSampleLinearOptimize
File Root hybrid_ref.s006 append = no
=========================================================
Skip QMCDriver::putQMCInfo
Resetting Properties of the walkers 1 x 13
=========================================================
Start VMC
File Root hybrid_ref.s006 append = no
=========================================================
Using existing walkers
Resetting Properties of the walkers 1 x 13
<vmc function="put">
qmc_counter=6 my_counter=0
time step = 0.05
blocks = 2000
steps = 8
substeps = 1
current = 0
target samples = 6e+04
walkers/mpi = 1
stepsbetweensamples = 1
<parameter name="blocks" condition="int">2000</parameter>
<parameter name="blocks_between_recompute" condition="int">0</parameter>
<parameter name="check_properties" condition="int">100</parameter>
<parameter name="checkproperties" condition="int">100</parameter>
<parameter name="current" condition="int">0</parameter>
<parameter name="dmcwalkersperthread" condition="real">1.5e+04</parameter>
<parameter name="maxcpusecs" condition="real">3.6e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">1</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">1</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">6e+04</parameter>
<parameter name="samplesperthread" condition="real">1.5e+04</parameter>
<parameter name="steps" condition="int">8</parameter>
<parameter name="stepsbetweensamples" condition="int">1</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">0.05</parameter>
<parameter name="time_step" condition="au">0.05</parameter>
<parameter name="timestep" condition="au">0.05</parameter>
<parameter name="use_drift" condition="string">yes</parameter>
<parameter name="usedrift" condition="string">yes</parameter>
<parameter name="walkers" condition="int">1</parameter>
<parameter name="warmup_steps" condition="int">1000</parameter>
<parameter name="warmupsteps" condition="int">1000</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
Walker Samples are dumped every 1 steps.
</vmc>
Restarting, cummulative properties:
energy = -2.097
variance = 0
r2accepted = 1e-10
r2proposed = 1e-10
Set drift_modifier UNR parameter a = 1
Using QMCCostFunction::QMCCostFunction
Using Default Cost Function: Cost = <|E-E_ff|^2>
Set drift_modifier UNR parameter a = 1.0000e+00
Doing hybrid run
This is methodName: adaptive
entering engine_start function
<optimization-report>
<vmc stage="main" blocks="2000">
Cannot make clones again. Use existing 1 clones
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =60000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
Anonymous Buffer size per walker : 1704 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 6
time step = 0.05
reference energy = -2.12172
reference variance = 0.0555313
====================================================
Execution time = 2.3921e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot hybrid_ref.s006
QMCCostFunction is created with 1 threads.
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 15000
VMC Eavg = -2.0423e+00
VMC Evar = 2.0963e-01
Total weights = 6.0000e+04
Execution time = 2.9047e-01
</log>
</opt>
<opt stage="main" walkers="60000">
<log>
energy and target function accumulation statistics:
error estimate for blocks of size 2^( 1) = 0.001869194149
error estimate for blocks of size 2^( 2) = 0.002450878778
error estimate for blocks of size 2^( 3) = 0.003219481646
error estimate for blocks of size 2^( 4) = 0.004191698430
error estimate for blocks of size 2^( 5) = 0.005436697762
error estimate for blocks of size 2^( 6) = 0.006978250790
error estimate for blocks of size 2^( 7) = 0.008767518968
target function = N/A
le_mean = -2.042335711459
les_mean = 4.380764870356
stat err = 0.006343541488
autocorr = 11.517407776114
std dev = 0.457857189463
le_variance = 0.209633205943
*************************************************************************************************
Solving the linear method equations on the initial sample with initial energy-2.042335711459e+00
*************************************************************************************************
shift_s 2.50e-01 vec 0 target = -2.098805376580 + 0.00 i delta = -0.056469665122
shift_s 1.00e+00 vec 0 target = -2.071002291401 + 0.00 i delta = -0.028666579942
shift_s 4.00e+00 vec 0 target = -2.051853762627 + 0.00 i delta = -0.009518051168
shift_s 2.50e-01 vec 0 target = -2.067518523462 + 0.00 i delta = -0.025182812004
shift_s 1.00e+00 vec 0 target = -2.057746179718 + 0.00 i delta = -0.015410468259
shift_s 4.00e+00 vec 0 target = -2.048623134249 + 0.00 i delta = -0.006287422790
Execution time = 5.3232e-01
</log>
<optVariables href="hybrid_ref.s006.opt.xml">
CSFcoeff_1 -5.165271e-01 3 1 ON 0
uu_0 5.682734e-01 1 1 ON 1
uu_1 3.691600e-01 1 1 ON 2
uu_2 2.161185e-01 1 1 ON 3
uu_3 9.511022e-02 1 1 ON 4
uu_4 8.166605e-03 1 1 ON 5
uu_5 -3.771950e-02 1 1 ON 6
uu_6 -3.122163e-02 1 1 ON 7
uu_7 7.505773e-03 1 1 ON 8
uu_8 3.707497e-02 1 1 ON 9
uu_9 2.506993e-02 1 1 ON 10
ud_0 9.149006e-01 1 1 ON 11
ud_1 5.724618e-01 1 1 ON 12
ud_2 3.472472e-01 1 1 ON 13
ud_3 1.929428e-01 1 1 ON 14
ud_4 8.840549e-02 1 1 ON 15
ud_5 3.473483e-02 1 1 ON 16
ud_6 3.793483e-02 1 1 ON 17
ud_7 6.170216e-02 1 1 ON 18
ud_8 7.092763e-02 1 1 ON 19
ud_9 5.705782e-02 1 1 ON 20
eH_0 1.652113e-02 1 1 ON 21
eH_1 3.256440e-02 1 1 ON 22
eH_2 -1.123251e-01 1 1 ON 23
eH_3 -9.628611e-02 1 1 ON 24
eH_4 -1.061139e-01 1 1 ON 25
eH_5 -7.887331e-02 1 1 ON 26
eH_6 -3.651898e-02 1 1 ON 27
eH_7 -2.073192e-03 1 1 ON 28
eH_8 9.037508e-03 1 1 ON 29
eH_9 6.150462e-03 1 1 ON 30
</optVariables>
Restore the number of walkers to 1, removing 0 walkers.
</opt>
</optimization-report>
entering engine_start function
<optimization-report>
<vmc stage="main" blocks="2000">
Cannot make clones again. Use existing 1 clones
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =60000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 6
time step = 0.05
reference energy = -1.90319
reference variance = 0.0339569
====================================================
Execution time = 0.2344
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot hybrid_ref.s006
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 15000
VMC Eavg = -2.018
VMC Evar = 0.2089
Total weights = 6e+04
calling setComputed function
Execution time = 0.55
</log>
</opt>
<opt stage="main" walkers="60000">
<log>
*********************************************************
Solving the linear method equations on the initial sample
*********************************************************
shift_s 2.50e-01 vec 0 target = -2.104959574002 + 0.00 i delta = -0.062623862543
shift_s 1.00e+00 vec 0 target = -2.058366118058 + 0.00 i delta = -0.016030406599
shift_s 4.00e+00 vec 0 target = -2.031192348759 + 0.00 i delta = 0.011143362700
************************************************************
Updating the guiding function with the middle shift's update
************************************************************
Execution time = 0.7855
</log>
<optVariables href="hybrid_ref.s006.opt.xml">
CSFcoeff_1 -3.539158e-01 3 1 ON 0
uu_0 5.749041e-01 1 1 ON 1
uu_1 4.142373e-01 1 1 ON 2
uu_2 2.804561e-01 1 1 ON 3
uu_3 1.482254e-01 1 1 ON 4
uu_4 6.026125e-02 1 1 ON 5
uu_5 1.943233e-04 1 1 ON 6
uu_6 -1.413153e-02 1 1 ON 7
uu_7 9.454615e-03 1 1 ON 8
uu_8 3.892719e-02 1 1 ON 9
uu_9 9.504572e-03 1 1 ON 10
ud_0 9.398561e-01 1 1 ON 11
ud_1 5.882825e-01 1 1 ON 12
ud_2 3.570156e-01 1 1 ON 13
ud_3 2.004024e-01 1 1 ON 14
ud_4 1.012609e-01 1 1 ON 15
ud_5 4.066570e-02 1 1 ON 16
ud_6 2.797811e-02 1 1 ON 17
ud_7 4.545693e-02 1 1 ON 18
ud_8 6.053234e-02 1 1 ON 19
ud_9 4.019628e-02 1 1 ON 20
eH_0 2.986766e-02 1 1 ON 21
eH_1 2.659587e-02 1 1 ON 22
eH_2 -1.176303e-01 1 1 ON 23
eH_3 -1.050505e-01 1 1 ON 24
eH_4 -1.270396e-01 1 1 ON 25
eH_5 -9.172442e-02 1 1 ON 26
eH_6 -4.508979e-02 1 1 ON 27
eH_7 -1.319688e-02 1 1 ON 28
eH_8 5.036143e-03 1 1 ON 29
eH_9 7.076711e-03 1 1 ON 30
</optVariables>
Restore the number of walkers to 1, removing 0 walkers.
</opt>
</optimization-report>
*************************************************************
Generating a new sample based on the updated guiding function
*************************************************************
<optimization-report>
<vmc stage="main" blocks="2000">
Cannot make clones again. Use existing 1 clones
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =60000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 6
time step = 0.05
reference energy = -2.02403
reference variance = 0.0736339
====================================================
Execution time = 0.235
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot hybrid_ref.s006
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 15000
VMC Eavg = -2.094
VMC Evar = 0.162
Total weights = 6e+04
Execution time = 0.09484
</log>
</opt>
<opt stage="main" walkers="60000">
<log>
******************************************************************
Comparing different shifts' cost function values on updated sample
******************************************************************
energy and target function accumulation statistics:
error estimate for blocks of size 2^( 1) = 0.001755292191
error estimate for blocks of size 2^( 2) = 0.002261548707
error estimate for blocks of size 2^( 3) = 0.002927575617
error estimate for blocks of size 2^( 4) = 0.003768241918
error estimate for blocks of size 2^( 5) = 0.004733831075
error estimate for blocks of size 2^( 6) = 0.005799349572
error estimate for blocks of size 2^( 7) = 0.006754500388
target function = N/A
le_mean = -2.048549832993
les_mean = 4.381416377808
stat err = 0.005263980738
autocorr = 8.993520755671
std dev = 0.429957021808
le_variance = 0.184863040602
energy and target function accumulation statistics:
error estimate for blocks of size 2^( 1) = 0.001556505128
error estimate for blocks of size 2^( 2) = 0.001987986477
error estimate for blocks of size 2^( 3) = 0.002551116129
error estimate for blocks of size 2^( 4) = 0.003245599596
error estimate for blocks of size 2^( 5) = 0.004031818795
error estimate for blocks of size 2^( 6) = 0.004834648488
error estimate for blocks of size 2^( 7) = 0.005530250252
target function = N/A
le_mean = -2.118465891871
les_mean = 4.633257805038
stat err = 0.004410579283
autocorr = 8.029530552501
std dev = 0.381264334454
le_variance = 0.145362492727
energy and target function accumulation statistics:
error estimate for blocks of size 2^( 1) = 0.001643034186
error estimate for blocks of size 2^( 2) = 0.002105522687
error estimate for blocks of size 2^( 3) = 0.002705261795
error estimate for blocks of size 2^( 4) = 0.003438007493
error estimate for blocks of size 2^( 5) = 0.004263608865
error estimate for blocks of size 2^( 6) = 0.005142088121
error estimate for blocks of size 2^( 7) = 0.005868556978
target function = N/A
le_mean = -2.094421401860
les_mean = 4.548571989203
stat err = 0.004678065365
autocorr = 8.106611714581
std dev = 0.402459538580
le_variance = 0.161973680194
energy and target function accumulation statistics:
error estimate for blocks of size 2^( 1) = 0.001720007604
error estimate for blocks of size 2^( 2) = 0.002203535769
error estimate for blocks of size 2^( 3) = 0.002842576918
error estimate for blocks of size 2^( 4) = 0.003640699945
error estimate for blocks of size 2^( 5) = 0.004532116480
error estimate for blocks of size 2^( 6) = 0.005496549074
error estimate for blocks of size 2^( 7) = 0.006324915765
target function = N/A
le_mean = -2.065138890910
les_mean = 4.442301249817
stat err = 0.004998570316
autocorr = 8.445607180567
std dev = 0.421314098380
le_variance = 0.177505569494
shift_i shift_s max param change cost function value
------------ ------------ -------------------- --------------------
N/A N/A N/A -2.048549832993 initial
2.5000e-03 2.5000e-01 2.9713e-01 -2.118465891871 <--
1.0000e-02 1.0000e+00 1.6261e-01 -2.094421401860
4.0000e-02 4.0000e+00 5.4707e-02 -2.065138890910
*****************************************************************************
Applying the update for shift_i = 2.5000e-03 and shift_s = 2.5000e-01
*****************************************************************************
Execution time = 7.2167e-01
</log>
<optVariables href="hybrid_ref.s006.opt.xml">
CSFcoeff_1 -2.194000e-01 3 1 ON 0
uu_0 6.095963e-01 1 1 ON 1
uu_1 4.857453e-01 1 1 ON 2
uu_2 3.481997e-01 1 1 ON 3
uu_3 2.110720e-01 1 1 ON 4
uu_4 1.207519e-01 1 1 ON 5
uu_5 4.912972e-02 1 1 ON 6
uu_6 2.172666e-02 1 1 ON 7
uu_7 3.417467e-02 1 1 ON 8
uu_8 5.022532e-02 1 1 ON 9
uu_9 1.504765e-02 1 1 ON 10
ud_0 9.233222e-01 1 1 ON 11
ud_1 5.639085e-01 1 1 ON 12
ud_2 3.383276e-01 1 1 ON 13
ud_3 1.870228e-01 1 1 ON 14
ud_4 8.777882e-02 1 1 ON 15
ud_5 3.452700e-02 1 1 ON 16
ud_6 2.896432e-02 1 1 ON 17
ud_7 5.606154e-02 1 1 ON 18
ud_8 7.764783e-02 1 1 ON 19
ud_9 6.576350e-02 1 1 ON 20
eH_0 2.777811e-02 1 1 ON 21
eH_1 2.670218e-02 1 1 ON 22
eH_2 -1.175951e-01 1 1 ON 23
eH_3 -1.052864e-01 1 1 ON 24
eH_4 -1.262296e-01 1 1 ON 25
eH_5 -9.215326e-02 1 1 ON 26
eH_6 -4.595568e-02 1 1 ON 27
eH_7 -1.387695e-02 1 1 ON 28
eH_8 3.861916e-03 1 1 ON 29
eH_9 5.948233e-03 1 1 ON 30
</optVariables>
Restore the number of walkers to 1, removing 0 walkers.
</opt>
</optimization-report>
Finished a hybrid step
QMC Execution time = 2.042 secs
=========================================================
Start QMCFixedSampleLinearOptimize
File Root hybrid_ref.s007 append = no
=========================================================
Skip QMCDriver::putQMCInfo
Resetting Properties of the walkers 1 x 13
=========================================================
Start VMC
File Root hybrid_ref.s007 append = no
=========================================================
Using existing walkers
Resetting Properties of the walkers 1 x 13
<vmc function="put">
qmc_counter=7 my_counter=0
time step = 0.05
blocks = 2000
steps = 8
substeps = 1
current = 0
target samples = 6e+04
walkers/mpi = 1
stepsbetweensamples = 1
<parameter name="blocks" condition="int">2000</parameter>
<parameter name="blocks_between_recompute" condition="int">0</parameter>
<parameter name="check_properties" condition="int">100</parameter>
<parameter name="checkproperties" condition="int">100</parameter>
<parameter name="current" condition="int">0</parameter>
<parameter name="dmcwalkersperthread" condition="real">1.5e+04</parameter>
<parameter name="maxcpusecs" condition="real">3.6e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">1</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">1</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">6e+04</parameter>
<parameter name="samplesperthread" condition="real">1.5e+04</parameter>
<parameter name="steps" condition="int">8</parameter>
<parameter name="stepsbetweensamples" condition="int">1</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">0.05</parameter>
<parameter name="time_step" condition="au">0.05</parameter>
<parameter name="timestep" condition="au">0.05</parameter>
<parameter name="use_drift" condition="string">yes</parameter>
<parameter name="usedrift" condition="string">yes</parameter>
<parameter name="walkers" condition="int">1</parameter>
<parameter name="warmup_steps" condition="int">1000</parameter>
<parameter name="warmupsteps" condition="int">1000</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
Walker Samples are dumped every 1 steps.
</vmc>
Restarting, cummulative properties:
energy = -2.081
variance = 0
r2accepted = 1e-10
r2proposed = 1e-10
Set drift_modifier UNR parameter a = 1
Using QMCCostFunction::QMCCostFunction
Using Default Cost Function: Cost = <|E-E_ff|^2>
Set drift_modifier UNR parameter a = 1.0000e+00
Doing hybrid run
This is methodName: adaptive
entering engine_start function
<optimization-report>
<vmc stage="main" blocks="2000">
Cannot make clones again. Use existing 1 clones
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =60000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
Anonymous Buffer size per walker : 1704 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 7
time step = 0.05
reference energy = -2.24323
reference variance = 0.0709414
====================================================
Execution time = 2.4229e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot hybrid_ref.s007
QMCCostFunction is created with 1 threads.
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 15000
VMC Eavg = -2.1313e+00
VMC Evar = 1.5435e-01
Total weights = 6.0000e+04
Execution time = 2.7126e-01
</log>
</opt>
<opt stage="main" walkers="60000">
<log>
energy and target function accumulation statistics:
error estimate for blocks of size 2^( 1) = 0.001603909343
error estimate for blocks of size 2^( 2) = 0.002063524524
error estimate for blocks of size 2^( 3) = 0.002666539198
error estimate for blocks of size 2^( 4) = 0.003412782342
error estimate for blocks of size 2^( 5) = 0.004261939040
error estimate for blocks of size 2^( 6) = 0.005183777105
error estimate for blocks of size 2^( 7) = 0.005876770100
target function = N/A
le_mean = -2.131326510123
les_mean = 4.696901630989
stat err = 0.004683817147
autocorr = 8.527863300362
std dev = 0.392875948311
le_variance = 0.154351510761
*************************************************************************************************
Solving the linear method equations on the initial sample with initial energy -2.131326510123e+00
*************************************************************************************************
shift_s 6.25e-02 vec 0 target = -2.134178643914 + 0.00 i delta = -0.002852133791
shift_s 2.50e-01 vec 0 target = -2.133614921811 + 0.00 i delta = -0.002288411687
shift_s 1.00e+00 vec 0 target = -2.132635278203 + 0.00 i delta = -0.001308768080
shift_s 6.25e-02 vec 0 target = -2.136002574170 + 0.00 i delta = -0.004676064047
shift_s 2.50e-01 vec 0 target = -2.135115780978 + 0.00 i delta = -0.003789270855
shift_s 1.00e+00 vec 0 target = -2.133578770881 + 0.00 i delta = -0.002252260758
Execution time = 5.1620e-01
</log>
<optVariables href="hybrid_ref.s007.opt.xml">
CSFcoeff_1 -2.194000e-01 3 1 ON 0
uu_0 6.095963e-01 1 1 ON 1
uu_1 4.857453e-01 1 1 ON 2
uu_2 3.481997e-01 1 1 ON 3
uu_3 2.110720e-01 1 1 ON 4
uu_4 1.207519e-01 1 1 ON 5
uu_5 4.912972e-02 1 1 ON 6
uu_6 2.172666e-02 1 1 ON 7
uu_7 3.417467e-02 1 1 ON 8
uu_8 5.022532e-02 1 1 ON 9
uu_9 1.504765e-02 1 1 ON 10
ud_0 9.233222e-01 1 1 ON 11
ud_1 5.639085e-01 1 1 ON 12
ud_2 3.383276e-01 1 1 ON 13
ud_3 1.870228e-01 1 1 ON 14
ud_4 8.777882e-02 1 1 ON 15
ud_5 3.452700e-02 1 1 ON 16
ud_6 2.896432e-02 1 1 ON 17
ud_7 5.606154e-02 1 1 ON 18
ud_8 7.764783e-02 1 1 ON 19
ud_9 6.576350e-02 1 1 ON 20
eH_0 2.777811e-02 1 1 ON 21
eH_1 2.670218e-02 1 1 ON 22
eH_2 -1.175951e-01 1 1 ON 23
eH_3 -1.052864e-01 1 1 ON 24
eH_4 -1.262296e-01 1 1 ON 25
eH_5 -9.215326e-02 1 1 ON 26
eH_6 -4.595568e-02 1 1 ON 27
eH_7 -1.387695e-02 1 1 ON 28
eH_8 3.861916e-03 1 1 ON 29
eH_9 5.948233e-03 1 1 ON 30
</optVariables>
Restore the number of walkers to 1, removing 0 walkers.
</opt>
</optimization-report>
entering engine_start function
<optimization-report>
<vmc stage="main" blocks="2000">
Cannot make clones again. Use existing 1 clones
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =60000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 7
time step = 0.05
reference energy = -2.23803
reference variance = 0.0805594
====================================================
Execution time = 0.2213
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot hybrid_ref.s007
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 15000
VMC Eavg = -2.131
VMC Evar = 0.1522
Total weights = 6e+04
calling setComputed function
Execution time = 0.5569
</log>
</opt>
<opt stage="main" walkers="60000">
<log>
*********************************************************
Solving the linear method equations on the initial sample
*********************************************************
shift_s 6.25e-02 vec 0 target = -2.136640361428 + 0.00 i delta = -0.005313851305
shift_s 2.50e-01 vec 0 target = -2.135276387480 + 0.00 i delta = -0.003949877357
shift_s 1.00e+00 vec 0 target = -2.133033754131 + 0.00 i delta = -0.001707244008
************************************************************
Updating the guiding function with the middle shift's update
************************************************************
Execution time = 0.7793
</log>
<optVariables href="hybrid_ref.s007.opt.xml">
CSFcoeff_1 -1.541085e-01 3 1 ON 0
uu_0 6.250728e-01 1 1 ON 1
uu_1 4.780486e-01 1 1 ON 2
uu_2 3.276905e-01 1 1 ON 3
uu_3 1.897891e-01 1 1 ON 4
uu_4 1.022677e-01 1 1 ON 5
uu_5 4.293274e-02 1 1 ON 6
uu_6 3.452754e-02 1 1 ON 7
uu_7 6.303932e-02 1 1 ON 8
uu_8 8.568502e-02 1 1 ON 9
uu_9 6.561442e-02 1 1 ON 10
ud_0 9.264986e-01 1 1 ON 11
ud_1 5.775053e-01 1 1 ON 12
ud_2 3.369022e-01 1 1 ON 13
ud_3 1.756607e-01 1 1 ON 14
ud_4 7.131474e-02 1 1 ON 15
ud_5 2.129915e-02 1 1 ON 16
ud_6 3.675268e-02 1 1 ON 17
ud_7 6.839017e-02 1 1 ON 18
ud_8 9.034713e-02 1 1 ON 19
ud_9 6.661154e-02 1 1 ON 20
eH_0 2.829597e-02 1 1 ON 21
eH_1 2.301362e-02 1 1 ON 22
eH_2 -1.168072e-01 1 1 ON 23
eH_3 -1.064428e-01 1 1 ON 24
eH_4 -1.309799e-01 1 1 ON 25
eH_5 -9.744450e-02 1 1 ON 26
eH_6 -5.008807e-02 1 1 ON 27
eH_7 -1.567605e-02 1 1 ON 28
eH_8 5.092327e-03 1 1 ON 29
eH_9 4.634028e-03 1 1 ON 30
</optVariables>
Restore the number of walkers to 1, removing 0 walkers.
</opt>
</optimization-report>
*************************************************************
Generating a new sample based on the updated guiding function
*************************************************************
<optimization-report>
<vmc stage="main" blocks="2000">
Cannot make clones again. Use existing 1 clones
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =60000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 7
time step = 0.05
reference energy = -2.24902
reference variance = 0.115377
====================================================
Execution time = 0.231
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot hybrid_ref.s007
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 15000
VMC Eavg = -2.145
VMC Evar = 0.1463
Total weights = 6e+04
Execution time = 0.098
</log>
</opt>
<opt stage="main" walkers="60000">
<log>
******************************************************************
Comparing different shifts' cost function values on updated sample
******************************************************************
energy and target function accumulation statistics:
error estimate for blocks of size 2^( 1) = 0.001556628895
error estimate for blocks of size 2^( 2) = 0.001988470829
error estimate for blocks of size 2^( 3) = 0.002541098432
error estimate for blocks of size 2^( 4) = 0.003218242406
error estimate for blocks of size 2^( 5) = 0.003980097232
error estimate for blocks of size 2^( 6) = 0.004727804874
error estimate for blocks of size 2^( 7) = 0.005446925521
target function = N/A
le_mean = -2.138201274585
les_mean = 4.717287878555
stat err = 0.004343267508
autocorr = 7.785078255321
std dev = 0.381294651173
le_variance = 0.145385611013
energy and target function accumulation statistics:
error estimate for blocks of size 2^( 1) = 0.001564972532
error estimate for blocks of size 2^( 2) = 0.001997944614
error estimate for blocks of size 2^( 3) = 0.002548558349
error estimate for blocks of size 2^( 4) = 0.003220750229
error estimate for blocks of size 2^( 5) = 0.003972882122
error estimate for blocks of size 2^( 6) = 0.004691725969
error estimate for blocks of size 2^( 7) = 0.005368879629
target function = N/A
le_mean = -2.146295388465
les_mean = 4.753529786872
stat err = 0.004313559487
autocorr = 7.597280213735
std dev = 0.383338416370
le_variance = 0.146948341465
energy and target function accumulation statistics:
error estimate for blocks of size 2^( 1) = 0.001561791191
error estimate for blocks of size 2^( 2) = 0.001993023622
error estimate for blocks of size 2^( 3) = 0.002541562366
error estimate for blocks of size 2^( 4) = 0.003211693555
error estimate for blocks of size 2^( 5) = 0.003961721373
error estimate for blocks of size 2^( 6) = 0.004680976009
error estimate for blocks of size 2^( 7) = 0.005363643370
target function = N/A
le_mean = -2.145489841889
les_mean = 4.749475725988
stat err = 0.004304508577
autocorr = 7.596284414239
std dev = 0.382559150369
le_variance = 0.146351503531
energy and target function accumulation statistics:
error estimate for blocks of size 2^( 1) = 0.001560092908
error estimate for blocks of size 2^( 2) = 0.001990416597
error estimate for blocks of size 2^( 3) = 0.002538733014
error estimate for blocks of size 2^( 4) = 0.003209960709
error estimate for blocks of size 2^( 5) = 0.003962328452
error estimate for blocks of size 2^( 6) = 0.004691314983
error estimate for blocks of size 2^( 7) = 0.005391331685
target function = N/A
le_mean = -2.142920857154
les_mean = 4.738140758959
stat err = 0.004313733957
autocorr = 7.645498181907
std dev = 0.382143157498
le_variance = 0.146033392822
shift_i shift_s max param change cost function value
------------ ------------ -------------------- --------------------
N/A N/A N/A -2.138201274585 initial
6.2500e-04 6.2500e-02 8.4611e-02 -2.146295388465 <--
2.5000e-03 2.5000e-01 6.5291e-02 -2.145489841889
1.0000e-02 1.0000e+00 3.4222e-02 -2.142920857154
*****************************************************************************
Applying the update for shift_i = 6.2500e-04 and shift_s = 6.2500e-02
*****************************************************************************
Execution time = 7.0997e-01
</log>
<optVariables href="hybrid_ref.s007.opt.xml">
CSFcoeff_1 -1.347893e-01 3 1 ON 0
uu_0 6.470439e-01 1 1 ON 1
uu_1 4.716745e-01 1 1 ON 2
uu_2 3.233224e-01 1 1 ON 3
uu_3 1.846661e-01 1 1 ON 4
uu_4 9.845414e-02 1 1 ON 5
uu_5 4.174533e-02 1 1 ON 6
uu_6 3.758412e-02 1 1 ON 7
uu_7 6.992164e-02 1 1 ON 8
uu_8 9.462906e-02 1 1 ON 9
uu_9 7.780523e-02 1 1 ON 10
ud_0 9.283694e-01 1 1 ON 11
ud_1 5.792046e-01 1 1 ON 12
ud_2 3.360495e-01 1 1 ON 13
ud_3 1.731609e-01 1 1 ON 14
ud_4 6.818841e-02 1 1 ON 15
ud_5 1.919227e-02 1 1 ON 16
ud_6 3.790116e-02 1 1 ON 17
ud_7 7.180817e-02 1 1 ON 18
ud_8 9.491680e-02 1 1 ON 19
ud_9 7.167679e-02 1 1 ON 20
eH_0 2.760404e-02 1 1 ON 21
eH_1 2.218043e-02 1 1 ON 22
eH_2 -1.176590e-01 1 1 ON 23
eH_3 -1.074982e-01 1 1 ON 24
eH_4 -1.323000e-01 1 1 ON 25
eH_5 -9.872936e-02 1 1 ON 26
eH_6 -5.118943e-02 1 1 ON 27
eH_7 -1.659284e-02 1 1 ON 28
eH_8 4.464241e-03 1 1 ON 29
eH_9 4.181516e-03 1 1 ON 30
</optVariables>
Restore the number of walkers to 1, removing 0 walkers.
</opt>
</optimization-report>
Finished a hybrid step
QMC Execution time = 2.008 secs
=========================================================
Start QMCFixedSampleLinearOptimize
File Root hybrid_ref.s008 append = no
=========================================================
Skip QMCDriver::putQMCInfo
Resetting Properties of the walkers 1 x 13
=========================================================
Start VMC
File Root hybrid_ref.s008 append = no
=========================================================
Using existing walkers
Resetting Properties of the walkers 1 x 13
<vmc function="put">
qmc_counter=8 my_counter=0
time step = 0.05
blocks = 2000
steps = 8
substeps = 1
current = 0
target samples = 6e+04
walkers/mpi = 1
stepsbetweensamples = 1
<parameter name="blocks" condition="int">2000</parameter>
<parameter name="blocks_between_recompute" condition="int">0</parameter>
<parameter name="check_properties" condition="int">100</parameter>
<parameter name="checkproperties" condition="int">100</parameter>
<parameter name="current" condition="int">0</parameter>
<parameter name="dmcwalkersperthread" condition="real">1.5e+04</parameter>
<parameter name="maxcpusecs" condition="real">3.6e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">1</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">1</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">6e+04</parameter>
<parameter name="samplesperthread" condition="real">1.5e+04</parameter>
<parameter name="steps" condition="int">8</parameter>
<parameter name="stepsbetweensamples" condition="int">1</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">0.05</parameter>
<parameter name="time_step" condition="au">0.05</parameter>
<parameter name="timestep" condition="au">0.05</parameter>
<parameter name="use_drift" condition="string">yes</parameter>
<parameter name="usedrift" condition="string">yes</parameter>
<parameter name="walkers" condition="int">1</parameter>
<parameter name="warmup_steps" condition="int">1000</parameter>
<parameter name="warmupsteps" condition="int">1000</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
Walker Samples are dumped every 1 steps.
</vmc>
Restarting, cummulative properties:
energy = -2.108
variance = 0
r2accepted = 1e-10
r2proposed = 1e-10
Set drift_modifier UNR parameter a = 1
Using QMCCostFunction::QMCCostFunction
Using Default Cost Function: Cost = <|E-E_ff|^2>
Set drift_modifier UNR parameter a = 1.0000e+00
Doing hybrid run
This is methodName: adaptive
entering engine_start function
<optimization-report>
<vmc stage="main" blocks="2000">
Cannot make clones again. Use existing 1 clones
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =60000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
Anonymous Buffer size per walker : 1704 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 8
time step = 0.05
reference energy = -2.18401
reference variance = 0.250814
====================================================
Execution time = 2.3732e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot hybrid_ref.s008
QMCCostFunction is created with 1 threads.
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 15000
VMC Eavg = -2.1451e+00
VMC Evar = 1.5255e-01
Total weights = 6.0000e+04
Execution time = 2.6968e-01
</log>
</opt>
<opt stage="main" walkers="60000">
<log>
energy and target function accumulation statistics:
error estimate for blocks of size 2^( 1) = 0.001594525196
error estimate for blocks of size 2^( 2) = 0.002042929650
error estimate for blocks of size 2^( 3) = 0.002629119659
error estimate for blocks of size 2^( 4) = 0.003342380698
error estimate for blocks of size 2^( 5) = 0.004146777077
error estimate for blocks of size 2^( 6) = 0.004918798951
error estimate for blocks of size 2^( 7) = 0.005728477751
target function = N/A
le_mean = -2.145118285363
les_mean = 4.754080551702
stat err = 0.004534108619
autocorr = 8.085764114581
std dev = 0.390577311190
le_variance = 0.152550636016
*************************************************************************************************
Solving the linear method equations on the initial sample with initial energy -2.145118285363e+00
*************************************************************************************************
shift_s 1.56e-02 vec 0 target = -2.145536682183 + 0.00 i delta = -0.000418396820
shift_s 6.25e-02 vec 0 target = -2.145520919470 + 0.00 i delta = -0.000402634107
shift_s 2.50e-01 vec 0 target = -2.145467259538 + 0.00 i delta = -0.000348974176
shift_s 1.56e-02 vec 0 target = -2.145580245364 + 0.00 i delta = -0.000461960001
shift_s 6.25e-02 vec 0 target = -2.145548418726 + 0.00 i delta = -0.000430133364
shift_s 2.50e-01 vec 0 target = -2.145452653845 + 0.00 i delta = -0.000334368483
Execution time = 5.0931e-01
</log>
<optVariables href="hybrid_ref.s008.opt.xml">
CSFcoeff_1 -1.347893e-01 3 1 ON 0
uu_0 6.470439e-01 1 1 ON 1
uu_1 4.716745e-01 1 1 ON 2
uu_2 3.233224e-01 1 1 ON 3
uu_3 1.846661e-01 1 1 ON 4
uu_4 9.845414e-02 1 1 ON 5
uu_5 4.174533e-02 1 1 ON 6
uu_6 3.758412e-02 1 1 ON 7
uu_7 6.992164e-02 1 1 ON 8
uu_8 9.462906e-02 1 1 ON 9
uu_9 7.780523e-02 1 1 ON 10
ud_0 9.283694e-01 1 1 ON 11
ud_1 5.792046e-01 1 1 ON 12
ud_2 3.360495e-01 1 1 ON 13
ud_3 1.731609e-01 1 1 ON 14
ud_4 6.818841e-02 1 1 ON 15
ud_5 1.919227e-02 1 1 ON 16
ud_6 3.790116e-02 1 1 ON 17
ud_7 7.180817e-02 1 1 ON 18
ud_8 9.491680e-02 1 1 ON 19
ud_9 7.167679e-02 1 1 ON 20
eH_0 2.760404e-02 1 1 ON 21
eH_1 2.218043e-02 1 1 ON 22
eH_2 -1.176590e-01 1 1 ON 23
eH_3 -1.074982e-01 1 1 ON 24
eH_4 -1.323000e-01 1 1 ON 25
eH_5 -9.872936e-02 1 1 ON 26
eH_6 -5.118943e-02 1 1 ON 27
eH_7 -1.659284e-02 1 1 ON 28
eH_8 4.464241e-03 1 1 ON 29
eH_9 4.181516e-03 1 1 ON 30
</optVariables>
Restore the number of walkers to 1, removing 0 walkers.
</opt>
</optimization-report>
entering engine_start function
<optimization-report>
<vmc stage="main" blocks="2000">
Cannot make clones again. Use existing 1 clones
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =60000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 8
time step = 0.05
reference energy = -1.92756
reference variance = 0.011869
====================================================
Execution time = 0.2343
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot hybrid_ref.s008
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 15000
VMC Eavg = -2.143
VMC Evar = 0.1466
Total weights = 6e+04
calling setComputed function
Execution time = 0.553
</log>
</opt>
<opt stage="main" walkers="60000">
<log>
*********************************************************
Solving the linear method equations on the initial sample
*********************************************************
shift_s 1.56e-02 vec 0 target = -2.143551487306 + 0.00 i delta = 0.001566798057
shift_s 6.25e-02 vec 0 target = -2.143525534871 + 0.00 i delta = 0.001592750492
shift_s 2.50e-01 vec 0 target = -2.143489016817 + 0.00 i delta = 0.001629268545
************************************************************
Updating the guiding function with the middle shift's update
************************************************************
Execution time = 0.7883
</log>
<optVariables href="hybrid_ref.s008.opt.xml">
CSFcoeff_1 -1.435864e-01 3 1 ON 0
uu_0 6.047782e-01 1 1 ON 1
uu_1 3.760264e-01 1 1 ON 2
uu_2 2.976856e-01 1 1 ON 3
uu_3 1.575910e-01 1 1 ON 4
uu_4 6.876207e-02 1 1 ON 5
uu_5 2.224735e-02 1 1 ON 6
uu_6 2.566338e-02 1 1 ON 7
uu_7 5.919256e-02 1 1 ON 8
uu_8 8.435359e-02 1 1 ON 9
uu_9 7.150492e-02 1 1 ON 10
ud_0 9.316809e-01 1 1 ON 11
ud_1 5.832876e-01 1 1 ON 12
ud_2 3.388359e-01 1 1 ON 13
ud_3 1.716776e-01 1 1 ON 14
ud_4 6.468126e-02 1 1 ON 15
ud_5 7.538046e-03 1 1 ON 16
ud_6 1.752459e-02 1 1 ON 17
ud_7 4.986149e-02 1 1 ON 18
ud_8 6.854005e-02 1 1 ON 19
ud_9 3.972946e-02 1 1 ON 20
eH_0 1.680673e-02 1 1 ON 21
eH_1 1.715158e-02 1 1 ON 22
eH_2 -1.211725e-01 1 1 ON 23
eH_3 -1.136723e-01 1 1 ON 24
eH_4 -1.396189e-01 1 1 ON 25
eH_5 -1.049872e-01 1 1 ON 26
eH_6 -5.554728e-02 1 1 ON 27
eH_7 -2.219976e-02 1 1 ON 28
eH_8 -2.235995e-03 1 1 ON 29
eH_9 -7.113054e-03 1 1 ON 30
</optVariables>
Restore the number of walkers to 1, removing 0 walkers.
</opt>
</optimization-report>
*************************************************************
Generating a new sample based on the updated guiding function
*************************************************************
<optimization-report>
<vmc stage="main" blocks="2000">
Cannot make clones again. Use existing 1 clones
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =60000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 8
time step = 0.05
reference energy = -1.83859
reference variance = 0.0552714
====================================================
Execution time = 0.23
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot hybrid_ref.s008
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 15000
VMC Eavg = -2.123
VMC Evar = 0.1542
Total weights = 6e+04
Execution time = 0.09614
</log>
</opt>
<opt stage="main" walkers="60000">
<log>
******************************************************************
Comparing different shifts' cost function values on updated sample
******************************************************************
energy and target function accumulation statistics:
error estimate for blocks of size 2^( 1) = 0.001592636963
error estimate for blocks of size 2^( 2) = 0.002042340489
error estimate for blocks of size 2^( 3) = 0.002633743229
error estimate for blocks of size 2^( 4) = 0.003373845193
error estimate for blocks of size 2^( 5) = 0.004207384977
error estimate for blocks of size 2^( 6) = 0.005136170707
error estimate for blocks of size 2^( 7) = 0.005943921679
target function = N/A
le_mean = -2.123778514644
les_mean = 4.662622192442
stat err = 0.004665330639
autocorr = 8.580869061286
std dev = 0.390114790376
le_variance = 0.152189549670
energy and target function accumulation statistics:
error estimate for blocks of size 2^( 1) = 0.001604169477
error estimate for blocks of size 2^( 2) = 0.002059834214
error estimate for blocks of size 2^( 3) = 0.002655892699
error estimate for blocks of size 2^( 4) = 0.003400423637
error estimate for blocks of size 2^( 5) = 0.004232863699
error estimate for blocks of size 2^( 6) = 0.005163924797
error estimate for blocks of size 2^( 7) = 0.005973393332
target function = N/A
le_mean = -2.123027369649
les_mean = 4.661644221574
stat err = 0.004692651366
autocorr = 8.557286706878
std dev = 0.392939667959
le_variance = 0.154401582656
energy and target function accumulation statistics:
error estimate for blocks of size 2^( 1) = 0.001603044926
error estimate for blocks of size 2^( 2) = 0.002058223267
error estimate for blocks of size 2^( 3) = 0.002653780201
error estimate for blocks of size 2^( 4) = 0.003397518951
error estimate for blocks of size 2^( 5) = 0.004228975784
error estimate for blocks of size 2^( 6) = 0.005158275289
error estimate for blocks of size 2^( 7) = 0.005964809841
target function = N/A
le_mean = -2.123200430197
les_mean = 4.662162679186
stat err = 0.004687394966
autocorr = 8.550110171504
std dev = 0.392664210427
le_variance = 0.154185182150
energy and target function accumulation statistics:
error estimate for blocks of size 2^( 1) = 0.001600295391
error estimate for blocks of size 2^( 2) = 0.002054497190
error estimate for blocks of size 2^( 3) = 0.002649176031
error estimate for blocks of size 2^( 4) = 0.003391882482
error estimate for blocks of size 2^( 5) = 0.004222499620
error estimate for blocks of size 2^( 6) = 0.005149846528
error estimate for blocks of size 2^( 7) = 0.005952826573
target function = N/A
le_mean = -2.123503759290
les_mean = 4.662922375119
stat err = 0.004679263801
autocorr = 8.549776281130
std dev = 0.391990714618
le_variance = 0.153656720347
shift_i shift_s max param change cost function value
------------ ------------ -------------------- --------------------
N/A N/A N/A -2.123778514644 initial <--
1.5625e-04 1.5625e-02 1.1324e-01 -2.123027369649
6.2500e-04 6.2500e-02 9.5648e-02 -2.123200430197
2.5000e-03 2.5000e-01 6.3689e-02 -2.123503759290
***********************************************************
Reverting to old parameters and increasing shift magnitudes
***********************************************************
Execution time = 0.7209
</log>
<optVariables href="hybrid_ref.s008.opt.xml">
CSFcoeff_1 -1.347893e-01 3 1 ON 0
uu_0 6.470439e-01 1 1 ON 1
uu_1 4.716745e-01 1 1 ON 2
uu_2 3.233224e-01 1 1 ON 3
uu_3 1.846661e-01 1 1 ON 4
uu_4 9.845414e-02 1 1 ON 5
uu_5 4.174533e-02 1 1 ON 6
uu_6 3.758412e-02 1 1 ON 7
uu_7 6.992164e-02 1 1 ON 8
uu_8 9.462906e-02 1 1 ON 9
uu_9 7.780523e-02 1 1 ON 10
ud_0 9.283694e-01 1 1 ON 11
ud_1 5.792046e-01 1 1 ON 12
ud_2 3.360495e-01 1 1 ON 13
ud_3 1.731609e-01 1 1 ON 14
ud_4 6.818841e-02 1 1 ON 15
ud_5 1.919227e-02 1 1 ON 16
ud_6 3.790116e-02 1 1 ON 17
ud_7 7.180817e-02 1 1 ON 18
ud_8 9.491680e-02 1 1 ON 19
ud_9 7.167679e-02 1 1 ON 20
eH_0 2.760404e-02 1 1 ON 21
eH_1 2.218043e-02 1 1 ON 22
eH_2 -1.176590e-01 1 1 ON 23
eH_3 -1.074982e-01 1 1 ON 24
eH_4 -1.323000e-01 1 1 ON 25
eH_5 -9.872936e-02 1 1 ON 26
eH_6 -5.118943e-02 1 1 ON 27
eH_7 -1.659284e-02 1 1 ON 28
eH_8 4.464241e-03 1 1 ON 29
eH_9 4.181516e-03 1 1 ON 30
</optVariables>
Restore the number of walkers to 1, removing 0 walkers.
</opt>
</optimization-report>
Finished a hybrid step
QMC Execution time = 2.021 secs
=========================================================
Start VMC
File Root hybrid_ref.s009 append = no
=========================================================
Resetting walkers
Using the current 1 walkers.
Total number of walkers: 4
Total weight: 4
Resetting Properties of the walkers 1 x 13
<vmc function="put">
qmc_counter=0 my_counter=0
time step = 0.05
blocks = 200
steps = 5000
substeps = 1
current = 0
target samples = 0
walkers/mpi = 1
stepsbetweensamples = 1005000
<parameter name="blocks" condition="int">200</parameter>
<parameter name="blocks_between_recompute" condition="int">0</parameter>
<parameter name="check_properties" condition="int">100</parameter>
<parameter name="checkproperties" condition="int">100</parameter>
<parameter name="current" condition="int">0</parameter>
<parameter name="dmcwalkersperthread" condition="real">0</parameter>
<parameter name="maxcpusecs" condition="real">3.6e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">1005000</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">1005000</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">0</parameter>
<parameter name="samplesperthread" condition="real">0</parameter>
<parameter name="steps" condition="int">5000</parameter>
<parameter name="stepsbetweensamples" condition="int">1005000</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">0.05</parameter>
<parameter name="time_step" condition="au">0.05</parameter>
<parameter name="timestep" condition="au">0.05</parameter>
<parameter name="use_drift" condition="string">yes</parameter>
<parameter name="usedrift" condition="string">yes</parameter>
<parameter name="walkers" condition="int">1</parameter>
<parameter name="warmup_steps" condition="int">100</parameter>
<parameter name="warmupsteps" condition="int">100</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
Walker Samples are dumped every 1005000 steps.
</vmc>
Set drift_modifier UNR parameter a = 1
Cannot make clones again. Use existing 1 clones
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =0
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 0 MB
Memory footprint by rank 0 on node 0 : 0 MB
==================================================
Anonymous Buffer size per walker : 1704 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 9
time step = 0.05
reference energy = -2.24363
reference variance = 0.218964
====================================================
QMC Execution time = 12.04 secs
Total Execution time = 20.88 secs
=========================================================
A new xml input file : hybrid_ref.s009.cont.xml
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