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qmcpack/tests/solids/Al-1x1x1-Gaussian_pp_Shifte.../qmc_ref/qmc_long.out

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Input file(s): qmc_long.in.xml
=====================================================
QMCPACK 3.8.9
(c) Copyright 2003- QMCPACK developers
Please cite:
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
https://doi.org/10.1088/1361-648X/aab9c3
Git branch: PeriodicLCAOwKPTS
Last git commit: bb35209722a02749be9fc6ce18eead4a75bd22f3-dirty
Last git commit date: Wed Oct 9 10:10:54 2019 -0500
Last git commit subject: Merge pull request #10 from mcbennet/PeriodicLCAOwKPTS
=====================================================
Global options
Total number of MPI ranks = 1
Number of MPI groups = 1
MPI group ID = 0
Number of ranks in group = 1
MPI ranks per node = 1
OMP 1st level threads = 8
OMP nested threading disabled or only 1 thread on the 2nd level
Precision used in this calculation, see definitions in the manual:
Base precision = double
Full precision = double
Structure-of-arrays (SoA) optimization enabled
Input XML = qmc_long.in.xml
Project = qmc_long
date = 2019-10-10 21:51:07 CDT
host = abenali
Random Number
-------------
Offset for the random number seeds based on time: 539
Range of prime numbers to use as seeds over processors and threads = 3911-3967
Lattice
-------
Simulation cell radius = 3.816236 bohr
Wigner-Seitz cell radius = 3.816236 bohr
Lattice (bohr): 7.6324715363 0.0000000000 0.0000000000
0.0000000000 7.6324715363 0.0000000000
0.0000000000 0.0000000000 7.6324715363
Boundary Conditions: p p p
Volume (bohr^3) = 444.6267423815
Reciprocal vectors without 2*pi.
g_1 = 0.1310191588 0.0000000000 0.0000000000
g_2 = 0.0000000000 0.1310191588 0.0000000000
g_3 = 0.0000000000 0.0000000000 0.1310191588
Metric tensor in real-space.
h_1 = 58.2546217523 0.0000000000 0.0000000000
h_2 = 0.0000000000 58.2546217523 0.0000000000
h_3 = 0.0000000000 0.0000000000 58.2546217523
Metric tensor in g-space.
h_1 = 0.6776873047 0.0000000000 0.0000000000
h_2 = 0.0000000000 0.6776873047 0.0000000000
h_3 = 0.0000000000 0.0000000000 0.6776873047
Particle Set
------------
Name: ion0
Initializing the lattice by the global supercell
All the species have the same mass 1.0000000000
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 3.8162357681; kc = 3.9305747630
Creating Structure Factor for periodic systems 3.9305747630
KContainer initialised with cutoff 3.9305747630
# of K-shell = 21
# of K points = 460
Particle set size: 4
Particle Set
------------
Name: e
Initializing the lattice by the global supercell
All the species have the same mass 1.0000000000
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 3.8162357681; kc = 3.9305747630
Creating Structure Factor for periodic systems 3.9305747630
KContainer initialised with cutoff 3.9305747630
# of K-shell = 21
# of K points = 460
Particle set size: 12
Wavefunction setup:
-------------------
Name: psi0
LCAO: SoaAtomicBasisSet<MultiQuintic,1>
Reading BasisSet from HDF5 file:../Al-DZ.h5
<input node="atomicBasisSet" name="gaussian" expandYlm="pyscf" angular="spherical" elementType="Al" normalized="no" type="Numerical" expM="0" />
AO BasisSet for Al
Spherical Harmonics contain (-1)^m factor
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
Grid is created by the input paremters in h5
Using log grid ri = 0.0000010000 rf = 100.0000000000 npts = 1001
R(n,l,m,s) 0 0 0 0
R(n,l,m,s) 1 0 0 0
R(n,l,m,s) 2 1 0 0
R(n,l,m,s) 3 1 0 0
R(n,l,m,s) 4 2 0 0
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
Adding 1 spherical orbitals
Adding 1 spherical orbitals
Adding 3 spherical orbitals
Adding 3 spherical orbitals
Adding 5 spherical orbitals
Setting cutoff radius 79205.6663350883
Maximum Angular Momentum = 2
Number of Radial functors = 5
Basis size = 13
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
Building SPOSet '' with '' basis set.
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
Building SPOSet '' with '' basis set.
Creating a determinant updet group=0 sposet=updet
Reusing a SPO set updet
Using DiracDeterminant with DelayedUpdate engine
Using rank-1 Sherman-Morrison Fahy update
Creating a determinant downdet group=1 sposet=downdet
Reusing a SPO set downdet
Using DiracDeterminant with DelayedUpdate engine
Using rank-1 Sherman-Morrison Fahy update
Added a fermionic WaveFunctionComponent electron-gas/PW
Warning: Timer name (WaveFunction::electron-gas/PW_V) should not contain the character /
Warning: Timer name (WaveFunction::electron-gas/PW_VGL) should not contain the character /
Warning: Timer name (WaveFunction::electron-gas/PW_accept) should not contain the character /
Warning: Timer name (WaveFunction::electron-gas/PW_NLratio) should not contain the character /
Warning: Timer name (WaveFunction::electron-gas/PW_recompute) should not contain the character /
Warning: Timer name (WaveFunction::electron-gas/PW_buffer) should not contain the character /
Warning: Timer name (WaveFunction::electron-gas/PW_derivs) should not contain the character /
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
Creating CoulombHandler with the optimal breakup.
KContainer initialised with cutoff 24.6965295998
# of K-shell = 753
# of K points = 112948
NUMBER OF OPT_BREAK KVECS = 29180498261
finding kc: 3.9305747630 , -1.0000000000
LRBreakp parameter Kc =3.9305747630
Continuum approximation in k = [24.6965295998,1572.2299052076)
LR Breakup chi^2 = 3.63830e-16
PBCAA self-interaction term -4.81806
PBCAA total constant -5.77318
Maximum K shell 20
Number of k vectors 460
Fixed Coulomb potential for e
e-e Madelung Const. =-0.17924
Vtot =0.00000
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
Clone CoulombHandler.
PBCAA self-interaction term -14.45418
PBCAA total constant -15.40930
Maximum K shell 20
Number of k vectors 460
Fixed Coulomb potential for ion0
e-e Madelung Const. =-0.17924
Vtot =-10.81269
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named IonIon
ECPotential builder for pseudopotential
Adding pseudopotential for Al
Linear grid ri=0.00000 rf=10.00000 npts = 10001
ECPComponentBuilder::buildSemiLocalAndLocal
Assuming Hartree unit
Number of angular momentum channels 3
Maximum angular momentum channel 2
Creating a Linear Grid Rmax=3.08000
Using global grid with delta = 0.00100
Making L=2 a local potential with a radial cutoff of 9.99900
Non-local pseudopotential parameters
Maximum angular mementum = 1
Number of non-local channels = 2
l(0)=0
l(1)=1
Cutoff radius = 3.08000
Spherical grids and weights:
1.0000000000 0.0000000000 0.0000000000 0.0833333333
-1.0000000000 0.0000000000 0.0000000000 0.0833333333
0.4472135955 0.8944271910 0.0000000000 0.0833333333
-0.4472135955 0.7236067977 0.5257311121 0.0833333333
0.4472135955 0.2763932023 0.8506508084 0.0833333333
-0.4472135955 -0.2763932023 0.8506508084 0.0833333333
0.4472135955 -0.7236067977 0.5257311121 0.0833333333
-0.4472135955 -0.8944271910 0.0000000000 0.0833333333
0.4472135955 -0.7236067977 -0.5257311121 0.0833333333
-0.4472135955 -0.2763932023 -0.8506508084 0.0833333333
0.4472135955 0.2763932023 -0.8506508084 0.0833333333
-0.4472135955 0.7236067977 -0.5257311121 0.0833333333
Maximum cutoff radius 3.0800000000
Clone CoulombHandler.
Constant of PBCAB 1.9102461636
Rcut 3.8162357681
Maximum K shell 20
Number of k vectors 460
CoulombPBCAB::add
Setting a linear grid=[0,3.8162357681) number of grid =3817
Creating the short-range pseudopotential for species 0
QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
Using NonLocalECP potential
Maximum grid on a sphere for NonLocalECPotential: 12
QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
QMCHamiltonian::add2WalkerProperty added
5 to P::PropertyList
0 to P::Collectables
starting Index of the observables in P::PropertyList = 9
ParticleSetPool::randomize
<init source="ion0" target="e">
</init>
Initialization Execution time = 0.2386 secs
=========================================================
Summary of QMC systems
=========================================================
ParticleSetPool has:
ParticleSet 'e' contains 12 particles : u(6) d(6)
u 9.4809588352e-01 7.1779485890e+00 1.2060361048e+00
u 3.0491701865e+00 5.2025990540e+00 7.4097709980e+00
u 3.6137490690e+00 6.2665183327e+00 4.6244186287e+00
u 3.1913472217e-01 3.4317035822e+00 5.3361918762e+00
u 1.2310277646e+00 3.6267575386e-01 9.5552966481e-01
u 2.3554635469e+00 7.4449195557e+00 4.4415233503e+00
d 7.4940221996e+00 1.5560624936e+00 7.2867819398e+00
d 4.2051740561e+00 2.3163181960e+00 7.2337294150e+00
d 4.9657776878e+00 2.5917091870e-01 2.7339314952e+00
d 6.5587137794e+00 3.3792785005e+00 2.7134476096e+00
(... and 2 more particle positions ...)
Distance table for dissimilar particles (A-B):
source: ion0 target: e
Using structure-of-arrays (SoA) data layout
Distance computations use orthorhombic periodic cell in 3D.
Distance table for similar particles (A-A):
source/target: e
Using structure-of-arrays (SoA) data layout
Distance computations use orthorhombic periodic cell in 3D.
ParticleSet 'ion0' contains 4 particles : Al(4)
Al 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
Al 3.8162263195e+00 3.8162263195e+00 0.0000000000e+00
Al 3.8162263195e+00 0.0000000000e+00 3.8162263195e+00
Al 0.0000000000e+00 3.8162263195e+00 3.8162263195e+00
Distance table for similar particles (A-A):
source/target: ion0
Using structure-of-arrays (SoA) data layout
Distance computations use orthorhombic periodic cell in 3D.
Hamiltonian h0
Kinetic Kinetic energy
ElecElec CoulombPBCAA potential: e_e
IonIon CoulombPBCAA potential: ion0_ion0
LocalECP CoulombPBCAB potential source: ion0
NonLocalECP NonLocalECPotential: ion0
=========================================================
Start VMC
File Root qmc_long.s000 append = no
=========================================================
Resetting walkers
Adding 8 walkers to 0 existing sets
Total number of walkers: 8.0000000000e+00
Total weight: 8.0000000000e+00
Resetting Properties of the walkers 1 x 14
<vmc function="put">
qmc_counter=0 my_counter=0
time step = 1.0000000000e-01
blocks = 200
steps = 50
substeps = 1
current = 0
target samples = 0.0000000000e+00
walkers/mpi = 8
stepsbetweensamples = 10050
<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">0.0000000000e+00</parameter>
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">10050</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">10050</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">0.0000000000e+00</parameter>
<parameter name="samplesperthread" condition="real">0.0000000000e+00</parameter>
<parameter name="steps" condition="int">50</parameter>
<parameter name="stepsbetweensamples" condition="int">10050</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">1.0000000000e-01</parameter>
<parameter name="time_step" condition="au">1.0000000000e-01</parameter>
<parameter name="timestep" condition="au">1.0000000000e-01</parameter>
<parameter name="use_drift" condition="string">yes</parameter>
<parameter name="usedrift" condition="string">yes</parameter>
<parameter name="walkers" condition="int">8</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 10050 steps.
</vmc>
Set drift_modifier UNR parameter a = 1.0000000000e+00
Adding a default LocalEnergyEstimator for the MainEstimator
CloneManager::makeClones makes 8 clones for W/Psi/H.
Cloning methods for both Psi and H are used
===== Memory Usage before cloning =====
Available memory on node 0, free + buffers : 17153 MB
Memory footprint by rank 0 on node 0 : 101 MB
==================================================
===== Memory Usage after cloning =====
Available memory on node 0, free + buffers : 17151 MB
Memory footprint by rank 0 on node 0 : 105 MB
==================================================
Initial partition of walkers 0 1 2 3 4 5 6 7 8
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =0
Walker distribution on root = 0 1 2 3 4 5 6 7 8
Using Locality Approximation
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 17150 MB
Memory footprint by rank 0 on node 0 : 105 MB
==================================================
Anonymous Buffer size per walker : 7040 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 0
time step = 0.1
reference energy = -7.83241
reference variance = 0.776627
====================================================
QMC Execution time = 8.7292e+02 secs
Total Execution time = 8.7292e+02 secs
=========================================================
A new xml input file : qmc_long.s000.cont.xml
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