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Rank = 0 Free Memory = 514 MB
Rank = 1 Free Memory = 513 MB
Rank = 2 Free Memory = 513 MB
Rank = 3 Free Memory = 513 MB
Rank = 4 Free Memory = 513 MB
Rank = 5 Free Memory = 513 MB
Rank = 6 Free Memory = 513 MB
Rank = 7 Free Memory = 513 MB
Rank = 8 Free Memory = 513 MB
Rank = 9 Free Memory = 513 MB
Rank = 10 Free Memory = 513 MB
Rank = 11 Free Memory = 513 MB
Rank = 12 Free Memory = 513 MB
Rank = 13 Free Memory = 513 MB
Rank = 14 Free Memory = 513 MB
Rank = 15 Free Memory = 513 MB
Input file(s): optm-target-hybrid.xml
=====================================================
QMCPACK 3.9.9
(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: excited_hybrid_opt
Last git commit: b730b0fa737713a2226482d2690a0213e3e320a0-dirty
Last git commit date: Wed Oct 14 10:30:26 2020 -0500
Last git commit subject: Format code to help review.
=====================================================
Global options
Total number of MPI ranks = 16
Number of MPI groups = 1
MPI group ID = 0
Number of ranks in group = 16
MPI ranks per node = 16
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
CPU only build
Input XML = optm-target-hybrid.xml
Project = target_hybrid_ref
date = 2020-10-16 16:23:20 PDT
host = n0001.scs00
Random Number
-------------
Offset for the random number seeds based on time: 872
Range of prime numbers to use as seeds over processors and threads = 6791-6917
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
Many-body wavefunction
-------------------
Name: psi0 tasking: no
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
Single particle orbitals (SPO)
------------------------------
Name: spo-up Type: LCAO Builder class name: LCAOrbitalBuilder
Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).
spo_name = spo-dn
Single particle orbitals (SPO)
------------------------------
Name: spo-dn Type: LCAO Builder class name: LCAOrbitalBuilder
Multi Slater determinants
-------------------------
Using Bryan's table method.
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
Hamiltonian and observables
---------------------------
Name: h0
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 0 ParticleSets.
Initialization Execution time = 0.01121 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 target_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
Omega from input file: 0.0000000000e+00
Current collection step: -1
Adding 1 walkers to 0 existing sets
Total number of walkers: 1.6000000000e+01
Total weight: 1.6000000000e+01
=========================================================
Start VMC
File Root target_hybrid_ref.s000 append = no
=========================================================
Resetting walkers
Using the current 1 walkers.
Total number of walkers: 1.6000000000e+01
Total weight: 1.6000000000e+01
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 = 1
substeps = 1
current = 0
target samples = 3.0000000000e+04
walkers/mpi = 1
stepsbetweensamples = 1
SpinMoves = no
<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">1.8750000000e+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">1.8750000000e+03</parameter>
<parameter name="spinmass" condition="double">1.0000000000e+00</parameter>
<parameter name="spinmoves" condition="string">no</parameter>
<parameter name="steps" condition="int">1</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
entering engine_start function
<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 : 489 MB
Memory footprint by rank 0 on node 0 : 51 MB
==================================================
Anonymous Buffer size per walker : 17992 Bytes.
MEMORY increase 0 MB VMC::resetRun
Warning! ***HDF5 library version mismatched error***
The HDF5 header files used to compile this application do not match
the version used by the HDF5 library to which this application is linked.
Data corruption or segmentation faults may occur if the application continues.
This can happen when an application was compiled by one version of HDF5 but
linked with a different version of static or shared HDF5 library.
You should recompile the application or check your shared library related
settings such as 'LD_LIBRARY_PATH'.
'HDF5_DISABLE_VERSION_CHECK' environment variable is set to 1, application will
continue at your own risk.
Headers are 1.10.1, library is 1.10.5
SUMMARY OF THE HDF5 CONFIGURATION
=================================
General Information:
-------------------
HDF5 Version: 1.10.5
Configured on: Wed May 1 14:18:02 PDT 2019
Configured by: dongliang@n0009.scs00
Host system: x86_64-unknown-linux-gnu
Uname information: Linux n0009.scs00 3.10.0-693.11.6.el7.x86_64 #1 SMP Wed Jan 3 18:09:42 CST 2018 x86_64 x86_64 x86_64 GNU/Linux
Byte sex: little-endian
Installation point: /global/software/sl-7.x86_64/modules/gcc/7.4.0/hdf5/1.10.5-gcc-s
Compiling Options:
------------------
Build Mode: production
Debugging Symbols: no
Asserts: no
Profiling: no
Optimization Level: high
Linking Options:
----------------
Libraries: static, shared
Statically Linked Executables:
LDFLAGS:
H5_LDFLAGS:
AM_LDFLAGS:
Extra libraries: -lz -ldl -lm
Archiver: ar
AR_FLAGS: cr
Ranlib: ranlib
Languages:
----------
C: yes
C Compiler: /global/software/sl-7.x86_64/modules/langs/gcc/7.4.0/bin/gcc ( gcc (GCC) 7.4.0)
CPPFLAGS:
H5_CPPFLAGS: -D_GNU_SOURCE -D_POSIX_C_SOURCE=200809L -DNDEBUG -UH5_DEBUG_API
AM_CPPFLAGS:
C Flags:
H5 C Flags: -std=c99 -pedantic -Wall -Wextra -Wbad-function-cast -Wc++-compat -Wcast-align -Wcast-qual -Wconversion -Wdeclaration-after-statement -Wdisabled-optimization -Wfloat-equal -Wformat=2 -Winit-self -Winvalid-pch -Wmissing-declarations -Wmissing-include-dirs -Wmissing-prototypes -Wnested-externs -Wold-style-definition -Wpacked -Wpointer-arith -Wredundant-decls -Wshadow -Wstrict-prototypes -Wswitch-default -Wswitch-enum -Wundef -Wunused-macros -Wunsafe-loop-optimizations -Wwrite-strings -finline-functions -s -Wno-inline -Wno-aggregate-return -Wno-missing-format-attribute -Wno-missing-noreturn -O
AM C Flags:
Shared C Library: yes
Static C Library: yes
Fortran: yes
Fortran Compiler: /global/software/sl-7.x86_64/modules/langs/gcc/7.4.0/bin/gfortran ( GNU Fortran (GCC) 7.4.0)
Fortran Flags:
H5 Fortran Flags: -pedantic -Wall -Wextra -Wunderflow -Wimplicit-interface -Wsurprising -Wno-c-binding-type -s -O2
AM Fortran Flags:
Shared Fortran Library: yes
Static Fortran Library: yes
C++: yes
C++ Compiler: /global/software/sl-7.x86_64/modules/langs/gcc/7.4.0/bin/g++ ( g++ (GCC) 7.4.0)
C++ Flags:
H5 C++ Flags: -pedantic -Wall -W -Wundef -Wshadow -Wpointer-arith -Wcast-qual -Wcast-align -Wwrite-strings -Wconversion -Wredundant-decls -Winline -Wsign-promo -Woverloaded-virtual -Wold-style-cast -Weffc++ -Wreorder -Wnon-virtual-dtor -Wctor-dtor-privacy -Wabi -finline-functions -s -O
AM C++ Flags:
Shared C++ Library: yes
Static C++ Library: yes
Java: no
Features:
---------
Parallel HDF5: no
Parallel Filtered Dataset Writes: no
Large Parallel I/O: no
High-level library: yes
Threadsafety: no
Default API mapping: v110
With deprecated public symbols: yes
I/O filters (external): deflate(zlib)
MPE: no
Direct VFD: no
dmalloc: no
Packages w/ extra debug output: none
API tracing: no
Using memory checker: no
Memory allocation sanity checks: no
Function stack tracing: no
Strict file format checks: no
Optimization instrumentation: no
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 0
time step = 0.05
reference energy = -1.8123
reference variance = 0.454937
====================================================
Execution time = 3.2035e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot target_hybrid_ref.s000
QMCCostFunction is created with 1 threads.
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 1875
VMC Eavg = -1.8086e+00
VMC Evar = 4.5527e-01
Total weights = 3.0000e+04
Energy Average: -1.808595284e+00
Energy Variance: 4.552873778e-01
Weight Total: 3.000000000e+04
Energy Standard Deviation: 6.747498631e-01
Energy Standard Error: 3.895670151e-03
Target Function Average: -7.406650506e-01
Target Function Variance: 2.606117250e+00
Target Function Error: 9.320438563e-03
Norm of gradient vector is: 7.628201195e-01
Execution time = 9.2074e-02
</log>
</opt>
<opt stage="main" walkers="30000">
<log>
This is num_params_: 31
Number of Parameters: 31
Descent Number: 0
Finalization Descent Num (should be zero if not on last section): 0
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 = 6.9460e-05
</log>
<optVariables href="target_hybrid_ref.s000.opt.xml">
CSFcoeff_1 -5.200495e-01 3 1 ON 0
uu_0 5.680251e-01 1 1 ON 1
uu_1 3.699131e-01 1 1 ON 2
uu_2 2.109306e-01 1 1 ON 3
uu_3 9.264303e-02 1 1 ON 4
uu_4 5.350374e-03 1 1 ON 5
uu_5 -3.326380e-02 1 1 ON 6
uu_6 -2.486234e-02 1 1 ON 7
uu_7 8.546348e-03 1 1 ON 8
uu_8 3.758348e-02 1 1 ON 9
uu_9 2.979256e-02 1 1 ON 10
ud_0 9.168306e-01 1 1 ON 11
ud_1 5.757096e-01 1 1 ON 12
ud_2 3.466113e-01 1 1 ON 13
ud_3 1.897274e-01 1 1 ON 14
ud_4 8.742682e-02 1 1 ON 15
ud_5 3.487326e-02 1 1 ON 16
ud_6 3.709544e-02 1 1 ON 17
ud_7 6.341745e-02 1 1 ON 18
ud_8 7.712704e-02 1 1 ON 19
ud_9 5.828364e-02 1 1 ON 20
eH_0 1.545148e-02 1 1 ON 21
eH_1 2.962867e-02 1 1 ON 22
eH_2 -1.134666e-01 1 1 ON 23
eH_3 -9.458323e-02 1 1 ON 24
eH_4 -1.060602e-01 1 1 ON 25
eH_5 -7.815333e-02 1 1 ON 26
eH_6 -3.653336e-02 1 1 ON 27
eH_7 -6.999515e-03 1 1 ON 28
eH_8 8.432544e-03 1 1 ON 29
eH_9 5.012437e-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 = 0.415 secs
=========================================================
Start QMCFixedSampleLinearOptimize
File Root target_hybrid_ref.s001 append = no
=========================================================
Skip QMCDriver::putQMCInfo
Resetting Properties of the walkers 1 x 13
Omega from input file: -2.5
Current collection step: -1
=========================================================
Start VMC
File Root target_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 = 1
substeps = 1
current = 0
target samples = 3e+04
walkers/mpi = 1
stepsbetweensamples = 1
SpinMoves = no
<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">1875</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">1875</parameter>
<parameter name="spinmass" condition="double">1</parameter>
<parameter name="spinmoves" condition="string">no</parameter>
<parameter name="steps" condition="int">1</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 = -1.812
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
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 : 380 MB
Memory footprint by rank 0 on node 0 : 55 MB
==================================================
Anonymous Buffer size per walker : 17992 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 1
time step = 0.05
reference energy = -2.02185
reference variance = 0.218552
====================================================
Execution time = 2.8857e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot target_hybrid_ref.s001
QMCCostFunction is created with 1 threads.
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 1875
VMC Eavg = -2.0205e+00
VMC Evar = 2.2331e-01
Total weights = 3.0000e+04
Energy Average: -2.020476360e+00
Energy Variance: 2.233177026e-01
Weight Total: 3.000000000e+04
Energy Standard Deviation: 4.725650247e-01
Energy Standard Error: 2.728355442e-03
Target Function Average: -1.057455130e+00
Target Function Variance: 1.459642172e+01
Target Function Error: 2.205781926e-02
Norm of gradient vector is: 1.091842620e+00
Execution time = 8.7360e-02
</log>
</opt>
<opt stage="main" walkers="30000">
<log>
Number of Parameters: 31
Descent Number: 1
Finalization Descent Num (should be zero if not on last section): 0
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 = 3.5100e-05
</log>
<optVariables href="target_hybrid_ref.s001.opt.xml">
CSFcoeff_1 -5.187575e-01 3 1 ON 0
uu_0 5.679760e-01 1 1 ON 1
uu_1 3.697808e-01 1 1 ON 2
uu_2 2.111830e-01 1 1 ON 3
uu_3 9.494694e-02 1 1 ON 4
uu_4 7.472375e-03 1 1 ON 5
uu_5 -3.157103e-02 1 1 ON 6
uu_6 -2.769391e-02 1 1 ON 7
uu_7 6.796709e-03 1 1 ON 8
uu_8 3.563378e-02 1 1 ON 9
uu_9 2.618089e-02 1 1 ON 10
ud_0 9.164138e-01 1 1 ON 11
ud_1 5.760649e-01 1 1 ON 12
ud_2 3.473296e-01 1 1 ON 13
ud_3 1.923492e-01 1 1 ON 14
ud_4 8.722059e-02 1 1 ON 15
ud_5 3.596474e-02 1 1 ON 16
ud_6 4.052669e-02 1 1 ON 17
ud_7 6.210097e-02 1 1 ON 18
ud_8 7.519676e-02 1 1 ON 19
ud_9 5.518784e-02 1 1 ON 20
eH_0 1.819352e-02 1 1 ON 21
eH_1 3.057818e-02 1 1 ON 22
eH_2 -1.150502e-01 1 1 ON 23
eH_3 -9.762366e-02 1 1 ON 24
eH_4 -1.042527e-01 1 1 ON 25
eH_5 -7.604128e-02 1 1 ON 26
eH_6 -3.444649e-02 1 1 ON 27
eH_7 -8.747166e-03 1 1 ON 28
eH_8 7.653634e-03 1 1 ON 29
eH_9 5.395384e-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 = 0.3782 secs
=========================================================
Start QMCFixedSampleLinearOptimize
File Root target_hybrid_ref.s002 append = no
=========================================================
Skip QMCDriver::putQMCInfo
Resetting Properties of the walkers 1 x 13
Omega from input file: -2.5
Current collection step: -1
=========================================================
Start VMC
File Root target_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 = 1
substeps = 1
current = 0
target samples = 3e+04
walkers/mpi = 1
stepsbetweensamples = 1
SpinMoves = no
<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">1875</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">1875</parameter>
<parameter name="spinmass" condition="double">1</parameter>
<parameter name="spinmoves" condition="string">no</parameter>
<parameter name="steps" condition="int">1</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 = -1.917
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
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 : 339 MB
Memory footprint by rank 0 on node 0 : 55 MB
==================================================
Anonymous Buffer size per walker : 17992 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 2
time step = 0.05
reference energy = -2.0654
reference variance = 0.166616
====================================================
Execution time = 2.7178e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot target_hybrid_ref.s002
QMCCostFunction is created with 1 threads.
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 1875
VMC Eavg = -2.0637e+00
VMC Evar = 1.6901e-01
Total weights = 3.0000e+04
Energy Average: -2.063711265e+00
Energy Variance: 1.690204832e-01
Weight Total: 3.000000000e+04
Energy Standard Deviation: 4.111210080e-01
Energy Standard Error: 2.373608247e-03
Target Function Average: -1.214014842e+00
Target Function Variance: 1.742370580e+00
Target Function Error: 7.620959214e-03
Norm of gradient vector is: 1.217997362e+00
Execution time = 8.4948e-02
</log>
</opt>
<opt stage="main" walkers="30000">
<log>
Number of Parameters: 31
Descent Number: 2
Finalization Descent Num (should be zero if not on last section): 0
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 = 3.4271e-05
</log>
<optVariables href="target_hybrid_ref.s002.opt.xml">
CSFcoeff_1 -5.188524e-01 3 1 ON 0
uu_0 5.684251e-01 1 1 ON 1
uu_1 3.735614e-01 1 1 ON 2
uu_2 2.121029e-01 1 1 ON 3
uu_3 9.398609e-02 1 1 ON 4
uu_4 7.624409e-03 1 1 ON 5
uu_5 -2.977789e-02 1 1 ON 6
uu_6 -2.925694e-02 1 1 ON 7
uu_7 5.178406e-03 1 1 ON 8
uu_8 3.598564e-02 1 1 ON 9
uu_9 2.895864e-02 1 1 ON 10
ud_0 9.147363e-01 1 1 ON 11
ud_1 5.732888e-01 1 1 ON 12
ud_2 3.450643e-01 1 1 ON 13
ud_3 1.934082e-01 1 1 ON 14
ud_4 9.077070e-02 1 1 ON 15
ud_5 3.521412e-02 1 1 ON 16
ud_6 3.586526e-02 1 1 ON 17
ud_7 6.187968e-02 1 1 ON 18
ud_8 7.651641e-02 1 1 ON 19
ud_9 5.319244e-02 1 1 ON 20
eH_0 1.717499e-02 1 1 ON 21
eH_1 3.063777e-02 1 1 ON 22
eH_2 -1.156922e-01 1 1 ON 23
eH_3 -9.689677e-02 1 1 ON 24
eH_4 -1.055856e-01 1 1 ON 25
eH_5 -7.305485e-02 1 1 ON 26
eH_6 -3.809792e-02 1 1 ON 27
eH_7 -7.441989e-03 1 1 ON 28
eH_8 8.521825e-03 1 1 ON 29
eH_9 5.324976e-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 = 0.359 secs
=========================================================
Start QMCFixedSampleLinearOptimize
File Root target_hybrid_ref.s003 append = no
=========================================================
Skip QMCDriver::putQMCInfo
Resetting Properties of the walkers 1 x 13
Omega from input file: -2.5
Current collection step: -1
=========================================================
Start VMC
File Root target_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 = 1
substeps = 1
current = 0
target samples = 3e+04
walkers/mpi = 1
stepsbetweensamples = 1
SpinMoves = no
<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">1875</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">1875</parameter>
<parameter name="spinmass" condition="double">1</parameter>
<parameter name="spinmoves" condition="string">no</parameter>
<parameter name="steps" condition="int">1</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 = -1.967
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
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 : 303 MB
Memory footprint by rank 0 on node 0 : 55 MB
==================================================
Anonymous Buffer size per walker : 17992 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 3
time step = 0.05
reference energy = -2.07907
reference variance = 0.161099
====================================================
Execution time = 2.6737e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot target_hybrid_ref.s003
QMCCostFunction is created with 1 threads.
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 1875
VMC Eavg = -2.0791e+00
VMC Evar = 1.6364e-01
Total weights = 3.0000e+04
Energy Average: -2.079089373e+00
Energy Variance: 1.636460812e-01
Weight Total: 3.000000000e+04
Energy Standard Deviation: 4.045319285e-01
Energy Standard Error: 2.335566178e-03
Target Function Average: -1.235014641e+00
Target Function Variance: 1.243083757e+00
Target Function Error: 6.437089811e-03
Norm of gradient vector is: 2.191373932e+00
Execution time = 8.4479e-02
</log>
</opt>
<opt stage="main" walkers="30000">
<log>
Number of Parameters: 31
Descent Number: 3
Finalization Descent Num (should be zero if not on last section): 0
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 = 5.2507e-05
</log>
<optVariables href="target_hybrid_ref.s003.opt.xml">
CSFcoeff_1 -5.184691e-01 3 1 ON 0
uu_0 5.674477e-01 1 1 ON 1
uu_1 3.713904e-01 1 1 ON 2
uu_2 2.130351e-01 1 1 ON 3
uu_3 9.237890e-02 1 1 ON 4
uu_4 8.195757e-03 1 1 ON 5
uu_5 -2.982441e-02 1 1 ON 6
uu_6 -2.665404e-02 1 1 ON 7
uu_7 5.447957e-03 1 1 ON 8
uu_8 3.547415e-02 1 1 ON 9
uu_9 2.712942e-02 1 1 ON 10
ud_0 9.126662e-01 1 1 ON 11
ud_1 5.711745e-01 1 1 ON 12
ud_2 3.480422e-01 1 1 ON 13
ud_3 1.953124e-01 1 1 ON 14
ud_4 8.856437e-02 1 1 ON 15
ud_5 3.827337e-02 1 1 ON 16
ud_6 3.871087e-02 1 1 ON 17
ud_7 6.081855e-02 1 1 ON 18
ud_8 7.484409e-02 1 1 ON 19
ud_9 5.603051e-02 1 1 ON 20
eH_0 1.866876e-02 1 1 ON 21
eH_1 2.984897e-02 1 1 ON 22
eH_2 -1.175658e-01 1 1 ON 23
eH_3 -9.390776e-02 1 1 ON 24
eH_4 -1.024503e-01 1 1 ON 25
eH_5 -7.757382e-02 1 1 ON 26
eH_6 -3.413256e-02 1 1 ON 27
eH_7 -8.389726e-03 1 1 ON 28
eH_8 5.706416e-03 1 1 ON 29
eH_9 7.007163e-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 = 0.3541 secs
=========================================================
Start QMCFixedSampleLinearOptimize
File Root target_hybrid_ref.s004 append = no
=========================================================
Skip QMCDriver::putQMCInfo
Resetting Properties of the walkers 1 x 13
Omega from input file: -2.5
Current collection step: -1
=========================================================
Start VMC
File Root target_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 = 1
substeps = 1
current = 0
target samples = 3e+04
walkers/mpi = 1
stepsbetweensamples = 1
SpinMoves = no
<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">1875</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">1875</parameter>
<parameter name="spinmass" condition="double">1</parameter>
<parameter name="spinmoves" condition="string">no</parameter>
<parameter name="steps" condition="int">1</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 = -1.995
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
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 : 267 MB
Memory footprint by rank 0 on node 0 : 55 MB
==================================================
Anonymous Buffer size per walker : 17992 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 4
time step = 0.05
reference energy = -2.05624
reference variance = 0.167668
====================================================
Execution time = 2.9644e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot target_hybrid_ref.s004
QMCCostFunction is created with 1 threads.
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 1875
VMC Eavg = -2.0534e+00
VMC Evar = 1.6968e-01
Total weights = 3.0000e+04
Energy Average: -2.053398607e+00
Energy Variance: 1.696817886e-01
Weight Total: 3.000000000e+04
Energy Standard Deviation: 4.119244938e-01
Energy Standard Error: 2.378247174e-03
Target Function Average: -1.209771517e+00
Target Function Variance: 4.234963199e+00
Target Function Error: 1.188130632e-02
Norm of gradient vector is: 1.130948372e+00
Execution time = 8.8831e-02
</log>
</opt>
<opt stage="main" walkers="30000">
<log>
Number of Parameters: 31
Descent Number: 4
Finalization Descent Num (should be zero if not on last section): 0
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 = 5.2301e-05
</log>
<optVariables href="target_hybrid_ref.s004.opt.xml">
CSFcoeff_1 -5.181508e-01 3 1 ON 0
uu_0 5.687383e-01 1 1 ON 1
uu_1 3.736425e-01 1 1 ON 2
uu_2 2.139632e-01 1 1 ON 3
uu_3 9.124450e-02 1 1 ON 4
uu_4 9.555858e-03 1 1 ON 5
uu_5 -2.994836e-02 1 1 ON 6
uu_6 -2.906301e-02 1 1 ON 7
uu_7 5.421390e-03 1 1 ON 8
uu_8 3.506744e-02 1 1 ON 9
uu_9 2.588710e-02 1 1 ON 10
ud_0 9.118791e-01 1 1 ON 11
ud_1 5.711885e-01 1 1 ON 12
ud_2 3.481694e-01 1 1 ON 13
ud_3 1.947647e-01 1 1 ON 14
ud_4 9.019110e-02 1 1 ON 15
ud_5 3.643994e-02 1 1 ON 16
ud_6 3.858656e-02 1 1 ON 17
ud_7 6.172874e-02 1 1 ON 18
ud_8 7.501387e-02 1 1 ON 19
ud_9 5.208084e-02 1 1 ON 20
eH_0 1.770984e-02 1 1 ON 21
eH_1 2.933450e-02 1 1 ON 22
eH_2 -1.153477e-01 1 1 ON 23
eH_3 -9.565106e-02 1 1 ON 24
eH_4 -1.036716e-01 1 1 ON 25
eH_5 -7.507777e-02 1 1 ON 26
eH_6 -3.702673e-02 1 1 ON 27
eH_7 -7.570588e-03 1 1 ON 28
eH_8 9.549671e-03 1 1 ON 29
eH_9 4.818201e-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 = 0.3877 secs
=========================================================
Start QMCFixedSampleLinearOptimize
File Root target_hybrid_ref.s005 append = no
=========================================================
Skip QMCDriver::putQMCInfo
Resetting Properties of the walkers 1 x 13
Omega from input file: -2.5
Current collection step: -1
=========================================================
Start VMC
File Root target_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 = 1
substeps = 1
current = 0
target samples = 3e+04
walkers/mpi = 1
stepsbetweensamples = 1
SpinMoves = no
<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">1875</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">1875</parameter>
<parameter name="spinmass" condition="double">1</parameter>
<parameter name="spinmoves" condition="string">no</parameter>
<parameter name="steps" condition="int">1</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 = -2.007
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
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 : 253 MB
Memory footprint by rank 0 on node 0 : 55 MB
==================================================
Anonymous Buffer size per walker : 17992 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 5
time step = 0.05
reference energy = -2.05422
reference variance = 0.172229
====================================================
Execution time = 2.9202e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot target_hybrid_ref.s005
QMCCostFunction is created with 1 threads.
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 1875
VMC Eavg = -2.0520e+00
VMC Evar = 1.7429e-01
Total weights = 3.0000e+04
Energy Average: -2.052008477e+00
Energy Variance: 1.743003288e-01
Weight Total: 3.000000000e+04
Energy Standard Deviation: 4.174929086e-01
Energy Standard Error: 2.410396432e-03
Target Function Average: -1.194624496e+00
Target Function Variance: 1.925555666e+00
Target Function Error: 8.011565944e-03
Norm of gradient vector is: 1.011302962e+00
Execution time = 8.5959e-02
</log>
</opt>
<opt stage="main" walkers="30000">
<log>
Number of Parameters: 31
Descent Number: 5
Finalization Descent Num (should be zero if not on last section): 0
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
Stored Vector: 0.002776,0.000477,0.000703,0.001751,0.001492,0.004759,0.002302,-0.002713,-0.004137,-0.003425,-0.003595,-0.005834,-0.004240,0.000529,0.006554,0.001866,0.003020,0.001763,-0.002610,-0.003241,-0.003500,-0.000350,0.000851,-0.003293,0.001745,0.003565,0.002209,-0.000133,-0.000691,-0.001748,0.002870,
Execution time = 1.0300e-04
</log>
<optVariables href="target_hybrid_ref.s005.opt.xml">
CSFcoeff_1 -5.177902e-01 3 1 ON 0
uu_0 5.684947e-01 1 1 ON 1
uu_1 3.706166e-01 1 1 ON 2
uu_2 2.126339e-01 1 1 ON 3
uu_3 9.416790e-02 1 1 ON 4
uu_4 1.003575e-02 1 1 ON 5
uu_5 -3.100808e-02 1 1 ON 6
uu_6 -2.755459e-02 1 1 ON 7
uu_7 4.466071e-03 1 1 ON 8
uu_8 3.421092e-02 1 1 ON 9
uu_9 2.620081e-02 1 1 ON 10
ud_0 9.109673e-01 1 1 ON 11
ud_1 5.714222e-01 1 1 ON 12
ud_2 3.470736e-01 1 1 ON 13
ud_3 1.962154e-01 1 1 ON 14
ud_4 8.934088e-02 1 1 ON 15
ud_5 3.784118e-02 1 1 ON 16
ud_6 3.885198e-02 1 1 ON 17
ud_7 6.094163e-02 1 1 ON 18
ud_8 7.396390e-02 1 1 ON 19
ud_9 5.478836e-02 1 1 ON 20
eH_0 1.504975e-02 1 1 ON 21
eH_1 3.020731e-02 1 1 ON 22
eH_2 -1.165980e-01 1 1 ON 23
eH_3 -9.277784e-02 1 1 ON 24
eH_4 -1.027513e-01 1 1 ON 25
eH_5 -7.599190e-02 1 1 ON 26
eH_6 -3.653348e-02 1 1 ON 27
eH_7 -7.518504e-03 1 1 ON 28
eH_8 6.597660e-03 1 1 ON 29
eH_9 7.720051e-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 = 0.3801 secs
=========================================================
Start QMCFixedSampleLinearOptimize
File Root target_hybrid_ref.s006 append = no
=========================================================
Skip QMCDriver::putQMCInfo
Resetting Properties of the walkers 1 x 13
=========================================================
Start VMC
File Root target_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 = 2
substeps = 1
current = 0
target samples = 6e+04
walkers/mpi = 1
stepsbetweensamples = 1
SpinMoves = no
<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">3750</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">3750</parameter>
<parameter name="spinmass" condition="double">1</parameter>
<parameter name="spinmoves" condition="string">no</parameter>
<parameter name="steps" condition="int">2</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 = -2.015
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 : 265 MB
Memory footprint by rank 0 on node 0 : 55 MB
==================================================
Anonymous Buffer size per walker : 17992 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 6
time step = 0.05
reference energy = -2.04931
reference variance = 0.179249
====================================================
Execution time = 4.3281e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot target_hybrid_ref.s006
QMCCostFunction is created with 1 threads.
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 3750
VMC Eavg = -2.0508e+00
VMC Evar = 1.7933e-01
Total weights = 6.0000e+04
Execution time = 2.6566e-01
</log>
</opt>
<opt stage="main" walkers="60000">
<log>
energy and target function accumulation statistics:
Crude block analysis of variance gives: variance = 0.176042835206
uncertainty = 0.003787070104
Now for a blocking analysis of energy uncertainty:
error estimate for blocks of size 2^( 1) = 0.001728843821
error estimate for blocks of size 2^( 2) = 0.002241914457
error estimate for blocks of size 2^( 3) = 0.002917889954
error estimate for blocks of size 2^( 4) = 0.003767929857
error estimate for blocks of size 2^( 5) = 0.004773230108
target function = -1.178640756378
le_mean = -2.050849813102
les_mean = 4.385316024531
stat err = 0.003425241094
autocorr = 3.925346558194
target nu stat err = 0.003425241094
target dn stat err = 0.004243209470
target stat err = 0.015907132672
std dev = 0.423474991742
variance = 0.179331068630
*************************************************************************************************
Solving the linear method equations on the initial sample with initial energy-2.050849813102e+00
*************************************************************************************************
shift_s 2.50e-01 vec 0 target = -1.270257922610 + 0.00 i delta = -0.091593185966
shift_s 1.00e+00 vec 0 target = -1.217284010410 + 0.00 i delta = -0.038619273766
shift_s 4.00e+00 vec 0 target = -1.189917186168 + 0.00 i delta = -0.011252449525
shift_s 2.50e-01 vec 0 target = -1.187564061302 + 0.00 i delta = -0.008899324658
shift_s 1.00e+00 vec 0 target = -1.183501366991 + 0.00 i delta = -0.004836630348
shift_s 4.00e+00 vec 0 target = -1.180384065894 + 0.00 i delta = -0.001719329251
Execution time = 6.1409e-02
</log>
<optVariables href="target_hybrid_ref.s006.opt.xml">
CSFcoeff_1 -5.177902e-01 3 1 ON 0
uu_0 5.684947e-01 1 1 ON 1
uu_1 3.706166e-01 1 1 ON 2
uu_2 2.126339e-01 1 1 ON 3
uu_3 9.416790e-02 1 1 ON 4
uu_4 1.003575e-02 1 1 ON 5
uu_5 -3.100808e-02 1 1 ON 6
uu_6 -2.755459e-02 1 1 ON 7
uu_7 4.466071e-03 1 1 ON 8
uu_8 3.421092e-02 1 1 ON 9
uu_9 2.620081e-02 1 1 ON 10
ud_0 9.109673e-01 1 1 ON 11
ud_1 5.714222e-01 1 1 ON 12
ud_2 3.470736e-01 1 1 ON 13
ud_3 1.962154e-01 1 1 ON 14
ud_4 8.934088e-02 1 1 ON 15
ud_5 3.784118e-02 1 1 ON 16
ud_6 3.885198e-02 1 1 ON 17
ud_7 6.094163e-02 1 1 ON 18
ud_8 7.396390e-02 1 1 ON 19
ud_9 5.478836e-02 1 1 ON 20
eH_0 1.504975e-02 1 1 ON 21
eH_1 3.020731e-02 1 1 ON 22
eH_2 -1.165980e-01 1 1 ON 23
eH_3 -9.277784e-02 1 1 ON 24
eH_4 -1.027513e-01 1 1 ON 25
eH_5 -7.599190e-02 1 1 ON 26
eH_6 -3.653348e-02 1 1 ON 27
eH_7 -7.518504e-03 1 1 ON 28
eH_8 6.597660e-03 1 1 ON 29
eH_9 7.720051e-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 : 265 MB
Memory footprint by rank 0 on node 0 : 59 MB
==================================================
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 6
time step = 0.05
reference energy = -2.04227
reference variance = 0.187251
====================================================
Execution time = 0.4009
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot target_hybrid_ref.s006
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 3750
VMC Eavg = -2.043
VMC Evar = 0.1893
Total weights = 6e+04
calling setComputed function
Execution time = 0.3901
</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 = -1.247850057410 + 0.00 i delta = -0.069209301032
shift_s 1.00e+00 vec 0 target = -1.186456580278 + 0.00 i delta = -0.007815823900
shift_s 4.00e+00 vec 0 target = -1.158757659706 + 0.00 i delta = 0.019883096672
************************************************************
Updating the guiding function with the middle shift's update
************************************************************
Execution time = 0.00237
</log>
<optVariables href="target_hybrid_ref.s006.opt.xml">
CSFcoeff_1 -3.545419e-01 3 1 ON 0
uu_0 5.850235e-01 1 1 ON 1
uu_1 4.329772e-01 1 1 ON 2
uu_2 2.741707e-01 1 1 ON 3
uu_3 1.524806e-01 1 1 ON 4
uu_4 6.226083e-02 1 1 ON 5
uu_5 1.316383e-02 1 1 ON 6
uu_6 5.410808e-03 1 1 ON 7
uu_7 2.302480e-02 1 1 ON 8
uu_8 4.476938e-02 1 1 ON 9
uu_9 2.528824e-02 1 1 ON 10
ud_0 8.838354e-01 1 1 ON 11
ud_1 5.436653e-01 1 1 ON 12
ud_2 3.281480e-01 1 1 ON 13
ud_3 1.876413e-01 1 1 ON 14
ud_4 8.884545e-02 1 1 ON 15
ud_5 3.339519e-02 1 1 ON 16
ud_6 2.475283e-02 1 1 ON 17
ud_7 4.391109e-02 1 1 ON 18
ud_8 5.702067e-02 1 1 ON 19
ud_9 4.469893e-02 1 1 ON 20
eH_0 1.732528e-02 1 1 ON 21
eH_1 3.215631e-02 1 1 ON 22
eH_2 -1.138491e-01 1 1 ON 23
eH_3 -9.029004e-02 1 1 ON 24
eH_4 -9.903106e-02 1 1 ON 25
eH_5 -7.332302e-02 1 1 ON 26
eH_6 -3.280375e-02 1 1 ON 27
eH_7 -3.320508e-03 1 1 ON 28
eH_8 1.130516e-02 1 1 ON 29
eH_9 1.065563e-02 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 : 271 MB
Memory footprint by rank 0 on node 0 : 59 MB
==================================================
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 6
time step = 0.05
reference energy = -2.10134
reference variance = 0.162235
====================================================
Execution time = 0.3887
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot target_hybrid_ref.s006
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 3750
VMC Eavg = -2.106
VMC Evar = 0.1606
Total weights = 6e+04
Execution time = 0.1392
</log>
</opt>
<opt stage="main" walkers="60000">
<log>
******************************************************************
Comparing different shifts' cost function values on updated sample
******************************************************************
energy and target function accumulation statistics:
Crude block analysis of variance gives: variance = 0.180824941613
uncertainty = 0.007639105954
Now for a blocking analysis of energy uncertainty:
error estimate for blocks of size 2^( 1) = 0.001754798398
error estimate for blocks of size 2^( 2) = 0.002273386564
error estimate for blocks of size 2^( 3) = 0.002946693977
error estimate for blocks of size 2^( 4) = 0.003779484210
error estimate for blocks of size 2^( 5) = 0.004724933245
target function = -1.162432301544
le_mean = -2.059333979220
les_mean = 4.425612403688
stat err = 0.003431124499
autocorr = 3.823188695922
target nu stat err = 0.003431124499
target dn stat err = 0.006752360075
target stat err = 0.022604466823
std dev = 0.429832485649
variance = 0.184755965719
energy and target function accumulation statistics:
Crude block analysis of variance gives: variance = 0.144576611992
uncertainty = 0.003593697980
Now for a blocking analysis of energy uncertainty:
error estimate for blocks of size 2^( 1) = 0.001570269907
error estimate for blocks of size 2^( 2) = 0.002026678852
error estimate for blocks of size 2^( 3) = 0.002616531787
error estimate for blocks of size 2^( 4) = 0.003337052681
error estimate for blocks of size 2^( 5) = 0.004167151783
target function = -1.298425243128
le_mean = -2.132996119687
les_mean = 4.697614835658
stat err = 0.003036853776
autocorr = 3.740299550492
target nu stat err = 0.003036853776
target dn stat err = 0.003723170061
target stat err = 0.020198824130
std dev = 0.384632797691
variance = 0.147942389059
energy and target function accumulation statistics:
Crude block analysis of variance gives: variance = 0.157438815035
uncertainty = 0.004727134058
Now for a blocking analysis of energy uncertainty:
error estimate for blocks of size 2^( 1) = 0.001635881414
error estimate for blocks of size 2^( 2) = 0.002106957004
error estimate for blocks of size 2^( 3) = 0.002714719964
error estimate for blocks of size 2^( 4) = 0.003461237125
error estimate for blocks of size 2^( 5) = 0.004315075457
target function = -1.247492353325
le_mean = -2.105566457370
les_mean = 4.593973910341
stat err = 0.003149497387
autocorr = 3.706688637350
target nu stat err = 0.003149497387
target dn stat err = 0.004833493353
target stat err = 0.021517414636
std dev = 0.400704135164
variance = 0.160563803938
energy and target function accumulation statistics:
Crude block analysis of variance gives: variance = 0.172442669201
uncertainty = 0.006594934781
Now for a blocking analysis of energy uncertainty:
error estimate for blocks of size 2^( 1) = 0.001712853726
error estimate for blocks of size 2^( 2) = 0.002214024943
error estimate for blocks of size 2^( 3) = 0.002857183755
error estimate for blocks of size 2^( 4) = 0.003642608290
error estimate for blocks of size 2^( 5) = 0.004541106782
target function = -1.190497788518
le_mean = -2.075765415713
les_mean = 4.484831200321
stat err = 0.003313730943
autocorr = 3.742839216243
target nu stat err = 0.003313730943
target dn stat err = 0.007500738973
target stat err = 0.026751155200
std dev = 0.419558266812
variance = 0.176029139250
shift_i shift_s max param change cost function value
------------ ------------ -------------------- --------------------
N/A N/A N/A -1.162432301544 initial
2.5000e-03 2.5000e-01 2.9605e-01 -1.298425243128 <--
1.0000e-02 1.0000e+00 1.6325e-01 -1.247492353325
4.0000e-02 4.0000e+00 5.5117e-02 -1.190497788518
*****************************************************************************
Applying the update for shift_i = 2.5000e-03 and shift_s = 2.5000e-01
*****************************************************************************
Execution time = 4.7111e-01
</log>
<optVariables href="target_hybrid_ref.s006.opt.xml">
CSFcoeff_1 -2.217391e-01 3 1 ON 0
uu_0 6.555623e-01 1 1 ON 1
uu_1 5.047233e-01 1 1 ON 2
uu_2 3.429740e-01 1 1 ON 3
uu_3 2.174409e-01 1 1 ON 4
uu_4 1.219856e-01 1 1 ON 5
uu_5 6.709705e-02 1 1 ON 6
uu_6 5.172680e-02 1 1 ON 7
uu_7 6.156003e-02 1 1 ON 8
uu_8 7.433987e-02 1 1 ON 9
uu_9 4.590441e-02 1 1 ON 10
ud_0 8.670585e-01 1 1 ON 11
ud_1 5.280502e-01 1 1 ON 12
ud_2 3.144116e-01 1 1 ON 13
ud_3 1.760569e-01 1 1 ON 14
ud_4 8.213092e-02 1 1 ON 15
ud_5 2.816558e-02 1 1 ON 16
ud_6 2.126004e-02 1 1 ON 17
ud_7 4.232283e-02 1 1 ON 18
ud_8 5.866464e-02 1 1 ON 19
ud_9 4.936280e-02 1 1 ON 20
eH_0 1.781234e-02 1 1 ON 21
eH_1 3.254228e-02 1 1 ON 22
eH_2 -1.132436e-01 1 1 ON 23
eH_3 -8.998252e-02 1 1 ON 24
eH_4 -9.843537e-02 1 1 ON 25
eH_5 -7.299025e-02 1 1 ON 26
eH_6 -3.207288e-02 1 1 ON 27
eH_7 -2.458502e-03 1 1 ON 28
eH_8 1.237129e-02 1 1 ON 29
eH_9 1.143506e-02 1 1 ON 30
</optVariables>
Restore the number of walkers to 1, removing 0 walkers.
</opt>
</optimization-report>
Update descent engine parameter values after Blocked LM step
Finished a hybrid step
QMC Execution time = 2.57 secs
=========================================================
Start QMCFixedSampleLinearOptimize
File Root target_hybrid_ref.s007 append = no
=========================================================
Skip QMCDriver::putQMCInfo
Resetting Properties of the walkers 1 x 13
=========================================================
Start VMC
File Root target_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 = 2
substeps = 1
current = 0
target samples = 6e+04
walkers/mpi = 1
stepsbetweensamples = 1
SpinMoves = no
<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">3750</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">3750</parameter>
<parameter name="spinmass" condition="double">1</parameter>
<parameter name="spinmoves" condition="string">no</parameter>
<parameter name="steps" condition="int">2</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 = -2.031
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 : 468 MB
Memory footprint by rank 0 on node 0 : 59 MB
==================================================
Anonymous Buffer size per walker : 17992 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 7
time step = 0.05
reference energy = -2.13242
reference variance = 0.139821
====================================================
Execution time = 4.5610e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot target_hybrid_ref.s007
QMCCostFunction is created with 1 threads.
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 3750
VMC Eavg = -2.1315e+00
VMC Evar = 1.4037e-01
Total weights = 6.0000e+04
Execution time = 2.8137e-01
</log>
</opt>
<opt stage="main" walkers="60000">
<log>
energy and target function accumulation statistics:
Crude block analysis of variance gives: variance = 0.137642742535
uncertainty = 0.002731582449
Now for a blocking analysis of energy uncertainty:
error estimate for blocks of size 2^( 1) = 0.001529564114
error estimate for blocks of size 2^( 2) = 0.001962748816
error estimate for blocks of size 2^( 3) = 0.002530785155
error estimate for blocks of size 2^( 4) = 0.003237767464
error estimate for blocks of size 2^( 5) = 0.004031553672
target function = -1.334333364661
le_mean = -2.131480695509
les_mean = 4.683581598402
stat err = 0.002940713777
autocorr = 3.696386531999
target nu stat err = 0.002940713777
target dn stat err = 0.002719460124
target stat err = 0.016911646126
std dev = 0.374662038474
variance = 0.140371643073
*************************************************************************************************
Solving the linear method equations on the initial sample with initial energy -2.131480695509e+00
*************************************************************************************************
shift_s 6.25e-02 vec 0 target = -1.346542385548 + 0.00 i delta = -0.012188659956
shift_s 2.50e-01 vec 0 target = -1.343372650284 + 0.00 i delta = -0.009018924691
shift_s 1.00e+00 vec 0 target = -1.338723121947 + 0.00 i delta = -0.004369396354
shift_s 6.25e-02 vec 0 target = -1.353075408522 + 0.00 i delta = -0.018721682929
shift_s 2.50e-01 vec 0 target = -1.348949118257 + 0.00 i delta = -0.014595392665
shift_s 1.00e+00 vec 0 target = -1.342195772391 + 0.00 i delta = -0.007842046798
Execution time = 2.8892e-01
</log>
<optVariables href="target_hybrid_ref.s007.opt.xml">
CSFcoeff_1 -2.217391e-01 3 1 ON 0
uu_0 6.555623e-01 1 1 ON 1
uu_1 5.047233e-01 1 1 ON 2
uu_2 3.429740e-01 1 1 ON 3
uu_3 2.174409e-01 1 1 ON 4
uu_4 1.219856e-01 1 1 ON 5
uu_5 6.709705e-02 1 1 ON 6
uu_6 5.172680e-02 1 1 ON 7
uu_7 6.156003e-02 1 1 ON 8
uu_8 7.433987e-02 1 1 ON 9
uu_9 4.590441e-02 1 1 ON 10
ud_0 8.670585e-01 1 1 ON 11
ud_1 5.280502e-01 1 1 ON 12
ud_2 3.144116e-01 1 1 ON 13
ud_3 1.760569e-01 1 1 ON 14
ud_4 8.213092e-02 1 1 ON 15
ud_5 2.816558e-02 1 1 ON 16
ud_6 2.126004e-02 1 1 ON 17
ud_7 4.232283e-02 1 1 ON 18
ud_8 5.866464e-02 1 1 ON 19
ud_9 4.936280e-02 1 1 ON 20
eH_0 1.781234e-02 1 1 ON 21
eH_1 3.254228e-02 1 1 ON 22
eH_2 -1.132436e-01 1 1 ON 23
eH_3 -8.998252e-02 1 1 ON 24
eH_4 -9.843537e-02 1 1 ON 25
eH_5 -7.299025e-02 1 1 ON 26
eH_6 -3.207288e-02 1 1 ON 27
eH_7 -2.458502e-03 1 1 ON 28
eH_8 1.237129e-02 1 1 ON 29
eH_9 1.143506e-02 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 : 992 MB
Memory footprint by rank 0 on node 0 : 59 MB
==================================================
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 7
time step = 0.05
reference energy = -2.13613
reference variance = 0.147612
====================================================
Execution time = 0.3755
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot target_hybrid_ref.s007
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 3750
VMC Eavg = -2.137
VMC Evar = 0.1465
Total weights = 6e+04
calling setComputed function
Execution time = 0.3949
</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 = -1.348916405072 + 0.00 i delta = -0.014583040411
shift_s 2.50e-01 vec 0 target = -1.339775863144 + 0.00 i delta = -0.005442498483
shift_s 1.00e+00 vec 0 target = -1.323668486417 + 0.00 i delta = 0.010664878243
************************************************************
Updating the guiding function with the middle shift's update
************************************************************
Execution time = 0.002345
</log>
<optVariables href="target_hybrid_ref.s007.opt.xml">
CSFcoeff_1 -1.671272e-01 3 1 ON 0
uu_0 7.062321e-01 1 1 ON 1
uu_1 4.982454e-01 1 1 ON 2
uu_2 3.277063e-01 1 1 ON 3
uu_3 2.024331e-01 1 1 ON 4
uu_4 1.144963e-01 1 1 ON 5
uu_5 6.437053e-02 1 1 ON 6
uu_6 5.033023e-02 1 1 ON 7
uu_7 5.713425e-02 1 1 ON 8
uu_8 6.100851e-02 1 1 ON 9
uu_9 3.637520e-02 1 1 ON 10
ud_0 8.595540e-01 1 1 ON 11
ud_1 5.235122e-01 1 1 ON 12
ud_2 3.100227e-01 1 1 ON 13
ud_3 1.714604e-01 1 1 ON 14
ud_4 7.983626e-02 1 1 ON 15
ud_5 3.856981e-02 1 1 ON 16
ud_6 3.107997e-02 1 1 ON 17
ud_7 4.636889e-02 1 1 ON 18
ud_8 5.455258e-02 1 1 ON 19
ud_9 3.572831e-02 1 1 ON 20
eH_0 2.035398e-02 1 1 ON 21
eH_1 3.565538e-02 1 1 ON 22
eH_2 -1.044872e-01 1 1 ON 23
eH_3 -8.296472e-02 1 1 ON 24
eH_4 -9.123136e-02 1 1 ON 25
eH_5 -6.703132e-02 1 1 ON 26
eH_6 -2.846993e-02 1 1 ON 27
eH_7 -1.112596e-03 1 1 ON 28
eH_8 1.307069e-02 1 1 ON 29
eH_9 9.402372e-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 : 964 MB
Memory footprint by rank 0 on node 0 : 59 MB
==================================================
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 7
time step = 0.05
reference energy = -2.14116
reference variance = 0.142606
====================================================
Execution time = 0.3675
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot target_hybrid_ref.s007
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 3750
VMC Eavg = -2.142
VMC Evar = 0.1437
Total weights = 6e+04
Execution time = 0.1225
</log>
</opt>
<opt stage="main" walkers="60000">
<log>
******************************************************************
Comparing different shifts' cost function values on updated sample
******************************************************************
energy and target function accumulation statistics:
Crude block analysis of variance gives: variance = 0.148345019539
uncertainty = 0.005044640070
Now for a blocking analysis of energy uncertainty:
error estimate for blocks of size 2^( 1) = 0.001593395018
error estimate for blocks of size 2^( 2) = 0.002057361399
error estimate for blocks of size 2^( 3) = 0.002671959630
error estimate for blocks of size 2^( 4) = 0.003450874008
error estimate for blocks of size 2^( 5) = 0.004377353652
target function = -1.277979505853
le_mean = -2.132756309886
les_mean = 4.700981399510
stat err = 0.003139387172
autocorr = 3.881951337514
target nu stat err = 0.003139387172
target dn stat err = 0.004010159251
target stat err = 0.020923035760
std dev = 0.390297222835
variance = 0.152331922152
energy and target function accumulation statistics:
Crude block analysis of variance gives: variance = 0.140319448051
uncertainty = 0.003597026546
Now for a blocking analysis of energy uncertainty:
error estimate for blocks of size 2^( 1) = 0.001540202158
error estimate for blocks of size 2^( 2) = 0.001985789356
error estimate for blocks of size 2^( 3) = 0.002572870795
error estimate for blocks of size 2^( 4) = 0.003314462811
error estimate for blocks of size 2^( 5) = 0.004188737772
target function = -1.323061889472
le_mean = -2.143849125994
les_mean = 4.738420064077
stat err = 0.003015465184
autocorr = 3.833190649901
target nu stat err = 0.003015465184
target dn stat err = 0.003691992965
target stat err = 0.021326154049
std dev = 0.377267794877
variance = 0.142330989051
energy and target function accumulation statistics:
Crude block analysis of variance gives: variance = 0.141469384870
uncertainty = 0.003894674927
Now for a blocking analysis of energy uncertainty:
error estimate for blocks of size 2^( 1) = 0.001547389788
error estimate for blocks of size 2^( 2) = 0.001995547621
error estimate for blocks of size 2^( 3) = 0.002586440708
error estimate for blocks of size 2^( 4) = 0.003333703794
error estimate for blocks of size 2^( 5) = 0.004215211465
target function = -1.316864781335
le_mean = -2.142425365439
les_mean = 4.733648961427
stat err = 0.003032725897
autocorr = 3.841263548093
target nu stat err = 0.003032725897
target dn stat err = 0.003719272892
target stat err = 0.021216045448
std dev = 0.379028382778
variance = 0.143662514951
energy and target function accumulation statistics:
Crude block analysis of variance gives: variance = 0.144074584326
uncertainty = 0.004454567787
Now for a blocking analysis of energy uncertainty:
error estimate for blocks of size 2^( 1) = 0.001564454581
error estimate for blocks of size 2^( 2) = 0.002018646829
error estimate for blocks of size 2^( 3) = 0.002618875624
error estimate for blocks of size 2^( 4) = 0.003378903018
error estimate for blocks of size 2^( 5) = 0.004278417013
target function = -1.302419406097
le_mean = -2.138850216632
les_mean = 4.721528889873
stat err = 0.003073710621
autocorr = 3.860177502049
target nu stat err = 0.003073710621
target dn stat err = 0.003820944331
target stat err = 0.021094749774
std dev = 0.383208351537
variance = 0.146848640688
shift_i shift_s max param change cost function value
------------ ------------ -------------------- --------------------
N/A N/A N/A -1.277979505853 initial
6.2500e-04 6.2500e-02 6.6922e-02 -1.323061889472 <--
2.5000e-03 2.5000e-01 5.4612e-02 -1.316864781335
1.0000e-02 1.0000e+00 3.1503e-02 -1.302419406097
*****************************************************************************
Applying the update for shift_i = 6.2500e-04 and shift_s = 6.2500e-02
*****************************************************************************
Execution time = 4.8987e-01
</log>
<optVariables href="target_hybrid_ref.s007.opt.xml">
CSFcoeff_1 -1.548176e-01 3 1 ON 0
uu_0 7.156189e-01 1 1 ON 1
uu_1 4.988966e-01 1 1 ON 2
uu_2 3.271087e-01 1 1 ON 3
uu_3 2.019837e-01 1 1 ON 4
uu_4 1.151822e-01 1 1 ON 5
uu_5 6.559983e-02 1 1 ON 6
uu_6 5.147909e-02 1 1 ON 7
uu_7 5.745341e-02 1 1 ON 8
uu_8 5.958785e-02 1 1 ON 9
uu_9 3.523572e-02 1 1 ON 10
ud_0 8.577093e-01 1 1 ON 11
ud_1 5.221692e-01 1 1 ON 12
ud_2 3.088600e-01 1 1 ON 13
ud_3 1.704346e-01 1 1 ON 14
ud_4 7.936386e-02 1 1 ON 15
ud_5 4.025672e-02 1 1 ON 16
ud_6 3.341762e-02 1 1 ON 17
ud_7 4.846019e-02 1 1 ON 18
ud_8 5.591067e-02 1 1 ON 19
ud_9 3.558085e-02 1 1 ON 20
eH_0 2.173479e-02 1 1 ON 21
eH_1 3.708838e-02 1 1 ON 22
eH_2 -1.024114e-01 1 1 ON 23
eH_3 -8.108331e-02 1 1 ON 24
eH_4 -8.937701e-02 1 1 ON 25
eH_5 -6.547872e-02 1 1 ON 26
eH_6 -2.737228e-02 1 1 ON 27
eH_7 -4.559007e-04 1 1 ON 28
eH_8 1.350554e-02 1 1 ON 29
eH_9 9.355201e-03 1 1 ON 30
</optVariables>
Restore the number of walkers to 1, removing 0 walkers.
</opt>
</optimization-report>
Update descent engine parameter values after Blocked LM step
Finished a hybrid step
QMC Execution time = 2.799 secs
=========================================================
Start QMCFixedSampleLinearOptimize
File Root target_hybrid_ref.s008 append = no
=========================================================
Skip QMCDriver::putQMCInfo
Resetting Properties of the walkers 1 x 13
=========================================================
Start VMC
File Root target_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 = 2
substeps = 1
current = 0
target samples = 6e+04
walkers/mpi = 1
stepsbetweensamples = 1
SpinMoves = no
<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">3750</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">3750</parameter>
<parameter name="spinmass" condition="double">1</parameter>
<parameter name="spinmoves" condition="string">no</parameter>
<parameter name="steps" condition="int">2</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 = -2.058
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 : 882 MB
Memory footprint by rank 0 on node 0 : 59 MB
==================================================
Anonymous Buffer size per walker : 17992 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 8
time step = 0.05
reference energy = -2.13948
reference variance = 0.141315
====================================================
Execution time = 4.5963e-01
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot target_hybrid_ref.s008
QMCCostFunction is created with 1 threads.
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 3750
VMC Eavg = -2.1363e+00
VMC Evar = 1.4154e-01
Total weights = 6.0000e+04
Execution time = 2.3207e-01
</log>
</opt>
<opt stage="main" walkers="60000">
<log>
energy and target function accumulation statistics:
Crude block analysis of variance gives: variance = 0.136309554318
uncertainty = 0.002762257414
Now for a blocking analysis of energy uncertainty:
error estimate for blocks of size 2^( 1) = 0.001535932491
error estimate for blocks of size 2^( 2) = 0.001982549858
error estimate for blocks of size 2^( 3) = 0.002565638374
error estimate for blocks of size 2^( 4) = 0.003293774937
error estimate for blocks of size 2^( 5) = 0.004121140152
target function = -1.328205292585
le_mean = -2.136283511854
les_mean = 4.705250200940
stat err = 0.002990775830
autocorr = 3.791671531325
target nu stat err = 0.002990775830
target dn stat err = 0.003494435485
target stat err = 0.020163505665
std dev = 0.376221953002
variance = 0.141542957921
*************************************************************************************************
Solving the linear method equations on the initial sample with initial energy -2.136283511854e+00
*************************************************************************************************
shift_s 1.56e-02 vec 0 target = -1.327697847279 + 0.00 i delta = 0.000545878261
shift_s 6.25e-02 vec 0 target = -1.327820636649 + 0.00 i delta = 0.000423088891
shift_s 2.50e-01 vec 0 target = -1.328088643133 + 0.00 i delta = 0.000155082407
shift_s 1.56e-02 vec 0 target = -1.326466402646 + 0.00 i delta = 0.001777322894
shift_s 6.25e-02 vec 0 target = -1.326607873570 + 0.00 i delta = 0.001635851970
shift_s 2.50e-01 vec 0 target = -1.326997189160 + 0.00 i delta = 0.001246536380
Execution time = 7.7090e-03
</log>
<optVariables href="target_hybrid_ref.s008.opt.xml">
CSFcoeff_1 -1.548176e-01 3 1 ON 0
uu_0 7.156189e-01 1 1 ON 1
uu_1 4.988966e-01 1 1 ON 2
uu_2 3.271087e-01 1 1 ON 3
uu_3 2.019837e-01 1 1 ON 4
uu_4 1.151822e-01 1 1 ON 5
uu_5 6.559983e-02 1 1 ON 6
uu_6 5.147909e-02 1 1 ON 7
uu_7 5.745341e-02 1 1 ON 8
uu_8 5.958785e-02 1 1 ON 9
uu_9 3.523572e-02 1 1 ON 10
ud_0 8.577093e-01 1 1 ON 11
ud_1 5.221692e-01 1 1 ON 12
ud_2 3.088600e-01 1 1 ON 13
ud_3 1.704346e-01 1 1 ON 14
ud_4 7.936386e-02 1 1 ON 15
ud_5 4.025672e-02 1 1 ON 16
ud_6 3.341762e-02 1 1 ON 17
ud_7 4.846019e-02 1 1 ON 18
ud_8 5.591067e-02 1 1 ON 19
ud_9 3.558085e-02 1 1 ON 20
eH_0 2.173479e-02 1 1 ON 21
eH_1 3.708838e-02 1 1 ON 22
eH_2 -1.024114e-01 1 1 ON 23
eH_3 -8.108331e-02 1 1 ON 24
eH_4 -8.937701e-02 1 1 ON 25
eH_5 -6.547872e-02 1 1 ON 26
eH_6 -2.737228e-02 1 1 ON 27
eH_7 -4.559007e-04 1 1 ON 28
eH_8 1.350554e-02 1 1 ON 29
eH_9 9.355201e-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 : 831 MB
Memory footprint by rank 0 on node 0 : 59 MB
==================================================
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 8
time step = 0.05
reference energy = -2.14072
reference variance = 0.137739
====================================================
Execution time = 0.3697
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot target_hybrid_ref.s008
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 3750
VMC Eavg = -2.146
VMC Evar = 0.1376
Total weights = 6e+04
calling setComputed function
Execution time = 0.395
</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 = -1.343597561295 + 0.00 i delta = -0.015392268710
shift_s 6.25e-02 vec 0 target = -1.343908587844 + 0.00 i delta = -0.015703295259
shift_s 2.50e-01 vec 0 target = -1.344696904334 + 0.00 i delta = -0.016491611749
************************************************************
Updating the guiding function with the middle shift's update
************************************************************
Execution time = 0.002173
</log>
<optVariables href="target_hybrid_ref.s008.opt.xml">
CSFcoeff_1 -1.032554e-01 3 1 ON 0
uu_0 4.851482e-01 1 1 ON 1
uu_1 4.221161e-01 1 1 ON 2
uu_2 2.392356e-01 1 1 ON 3
uu_3 1.123513e-01 1 1 ON 4
uu_4 2.535082e-02 1 1 ON 5
uu_5 -1.594743e-02 1 1 ON 6
uu_6 -1.808073e-02 1 1 ON 7
uu_7 2.393703e-03 1 1 ON 8
uu_8 1.703944e-02 1 1 ON 9
uu_9 1.191571e-02 1 1 ON 10
ud_0 8.565593e-01 1 1 ON 11
ud_1 5.236523e-01 1 1 ON 12
ud_2 3.086974e-01 1 1 ON 13
ud_3 1.694812e-01 1 1 ON 14
ud_4 8.122419e-02 1 1 ON 15
ud_5 2.851534e-02 1 1 ON 16
ud_6 1.770235e-02 1 1 ON 17
ud_7 2.941342e-02 1 1 ON 18
ud_8 3.944067e-02 1 1 ON 19
ud_9 2.683760e-02 1 1 ON 20
eH_0 2.280743e-02 1 1 ON 21
eH_1 3.878474e-02 1 1 ON 22
eH_2 -9.861209e-02 1 1 ON 23
eH_3 -7.754606e-02 1 1 ON 24
eH_4 -8.593911e-02 1 1 ON 25
eH_5 -6.226082e-02 1 1 ON 26
eH_6 -2.510545e-02 1 1 ON 27
eH_7 5.698581e-04 1 1 ON 28
eH_8 1.405310e-02 1 1 ON 29
eH_9 8.693443e-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 : 778 MB
Memory footprint by rank 0 on node 0 : 59 MB
==================================================
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 8
time step = 0.05
reference energy = -2.13807
reference variance = 0.137648
====================================================
Execution time = 0.4126
</vmc>
<opt stage="setup">
<log>
Reading configurations from h5FileRoot target_hybrid_ref.s008
Using Nonlocal PP in Opt: no
Number of samples loaded to each thread : 3750
VMC Eavg = -2.138
VMC Evar = 0.1376
Total weights = 6e+04
Execution time = 0.1099
</log>
</opt>
<opt stage="main" walkers="60000">
<log>
******************************************************************
Comparing different shifts' cost function values on updated sample
******************************************************************
energy and target function accumulation statistics:
Crude block analysis of variance gives: variance = 0.134413583671
uncertainty = 0.002201659939
Now for a blocking analysis of energy uncertainty:
error estimate for blocks of size 2^( 1) = 0.001508590660
error estimate for blocks of size 2^( 2) = 0.001941330589
error estimate for blocks of size 2^( 3) = 0.002511430712
error estimate for blocks of size 2^( 4) = 0.003219052971
error estimate for blocks of size 2^( 5) = 0.004063746235
target function = -1.352726139737
le_mean = -2.138668796128
les_mean = 4.710452690530
stat err = 0.002933890127
autocorr = 3.782266273323
target nu stat err = 0.002933890127
target dn stat err = 0.002673500483
target stat err = 0.017434421624
std dev = 0.369524655466
variance = 0.136548470997
energy and target function accumulation statistics:
Crude block analysis of variance gives: variance = 0.135674563070
uncertainty = 0.002250848333
Now for a blocking analysis of energy uncertainty:
error estimate for blocks of size 2^( 1) = 0.001516128366
error estimate for blocks of size 2^( 2) = 0.001955162562
error estimate for blocks of size 2^( 3) = 0.002534822712
error estimate for blocks of size 2^( 4) = 0.003257674030
error estimate for blocks of size 2^( 5) = 0.004120136476
target function = -1.345962667417
le_mean = -2.137396034907
les_mean = 4.706378224799
stat err = 0.002966948945
autocorr = 3.829617841334
target nu stat err = 0.002966948945
target dn stat err = 0.002736427163
target stat err = 0.017555746454
std dev = 0.371370993433
variance = 0.137916414764
energy and target function accumulation statistics:
Crude block analysis of variance gives: variance = 0.135357294763
uncertainty = 0.002236038483
Now for a blocking analysis of energy uncertainty:
error estimate for blocks of size 2^( 1) = 0.001514293785
error estimate for blocks of size 2^( 2) = 0.001952282237
error estimate for blocks of size 2^( 3) = 0.002530540913
error estimate for blocks of size 2^( 4) = 0.003251410667
error estimate for blocks of size 2^( 5) = 0.004111348959
target function = -1.347608942508
le_mean = -2.137657134093
les_mean = 4.707160869856
stat err = 0.002961395694
autocorr = 3.824545566948
target nu stat err = 0.002961395694
target dn stat err = 0.002724219349
target stat err = 0.017542331530
std dev = 0.370921618293
variance = 0.137582846917
energy and target function accumulation statistics:
Crude block analysis of variance gives: variance = 0.134782236890
uncertainty = 0.002211757202
Now for a blocking analysis of energy uncertainty:
error estimate for blocks of size 2^( 1) = 0.001510929244
error estimate for blocks of size 2^( 2) = 0.001946777869
error estimate for blocks of size 2^( 3) = 0.002521972392
error estimate for blocks of size 2^( 4) = 0.003238251259
error estimate for blocks of size 2^( 5) = 0.004092592031
target function = -1.350632673516
le_mean = -2.138195187177
les_mean = 4.708850806434
stat err = 0.002949898388
autocorr = 3.811826255258
target nu stat err = 0.002949898388
target dn stat err = 0.002699727621
target stat err = 0.017508729128
std dev = 0.370097484408
variance = 0.136972147965
shift_i shift_s max param change cost function value
------------ ------------ -------------------- --------------------
N/A N/A N/A -1.352726139737 initial <--
1.5625e-04 1.5625e-02 2.8128e-01 -1.345962667417
6.2500e-04 6.2500e-02 2.3047e-01 -1.347608942508
2.5000e-03 2.5000e-01 1.3689e-01 -1.350632673516
***********************************************************
Reverting to old parameters and increasing shift magnitudes
***********************************************************
Execution time = 0.4496
</log>
<optVariables href="target_hybrid_ref.s008.opt.xml">
CSFcoeff_1 -1.548176e-01 3 1 ON 0
uu_0 7.156189e-01 1 1 ON 1
uu_1 4.988966e-01 1 1 ON 2
uu_2 3.271087e-01 1 1 ON 3
uu_3 2.019837e-01 1 1 ON 4
uu_4 1.151822e-01 1 1 ON 5
uu_5 6.559983e-02 1 1 ON 6
uu_6 5.147909e-02 1 1 ON 7
uu_7 5.745341e-02 1 1 ON 8
uu_8 5.958785e-02 1 1 ON 9
uu_9 3.523572e-02 1 1 ON 10
ud_0 8.577093e-01 1 1 ON 11
ud_1 5.221692e-01 1 1 ON 12
ud_2 3.088600e-01 1 1 ON 13
ud_3 1.704346e-01 1 1 ON 14
ud_4 7.936386e-02 1 1 ON 15
ud_5 4.025672e-02 1 1 ON 16
ud_6 3.341762e-02 1 1 ON 17
ud_7 4.846019e-02 1 1 ON 18
ud_8 5.591067e-02 1 1 ON 19
ud_9 3.558085e-02 1 1 ON 20
eH_0 2.173479e-02 1 1 ON 21
eH_1 3.708838e-02 1 1 ON 22
eH_2 -1.024114e-01 1 1 ON 23
eH_3 -8.108331e-02 1 1 ON 24
eH_4 -8.937701e-02 1 1 ON 25
eH_5 -6.547872e-02 1 1 ON 26
eH_6 -2.737228e-02 1 1 ON 27
eH_7 -4.559007e-04 1 1 ON 28
eH_8 1.350554e-02 1 1 ON 29
eH_9 9.355201e-03 1 1 ON 30
</optVariables>
Restore the number of walkers to 1, removing 0 walkers.
</opt>
</optimization-report>
Update descent engine parameter values after Blocked LM step
Finished a hybrid step
QMC Execution time = 2.445 secs
BRANCH resetRun
SimpleFixedNodeBranch::resetRun detected changes in <parameter>'s
BranchMode : 0000001100 0000001100
iParam (old): 200 1 8 0 0 0 1 0
iParam (new): 100 1 8 0 0 0 1 0
vParam (old): 0.1 0.1 1 1 1 1 1 1 1 0 0 1 10 1 1 1 1
vParam (new): 0.05 0.1 1 1 1 1 1 1 1 0 0 1 10 1 1 1 1
=========================================================
Start VMC
File Root target_hybrid_ref.s009 append = no
=========================================================
Resetting walkers
Using the current 1 walkers.
Total number of walkers: 16
Total weight: 16
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
SpinMoves = no
<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">360000</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="spinmass" condition="double">1</parameter>
<parameter name="spinmoves" condition="string">no</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 : 702 MB
Memory footprint by rank 0 on node 0 : 59 MB
==================================================
Anonymous Buffer size per walker : 17992 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 9
time step = 0.05
reference energy = -2.13528
reference variance = 0.140244
====================================================
QMC Execution time = 60.1 secs
Total Execution time = 70.23 secs
=========================================================
A new xml input file : target_hybrid_ref.s009.cont.xml
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