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Input file(s): qmcpack_ae.xml
=====================================================
QMCPACK 3.5.0
(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: countingjastrow
Last git commit: 3b94cbbee1faec9fd57e9755a289186d124a4d4c-dirty
Last git commit date: Thu Dec 13 16:03:16 2018 -0800
Last git commit subject: adjusted includes to compensate for DiffCJO removal
=====================================================
Global options
MPI Nodes = 64
MPI Nodes per group = 64
MPI Group ID = 0
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
Input XML = qmcpack_ae.xml
Project = H4
date = 2018-12-19 15:00:21 PST
host = n0013.savio3
Random Number
-------------
Offset for the random number seeds from input file (mod 1024): 703
Range of prime numbers to use as seeds over processors and threads = 5323-5851
Particle Set
------------
Name: e
All the species have the same mass 1
Particle set size: 4
Particle Set
------------
Name: ion0
All the species have the same mass 1
Particle set size: 4
Wavefunction setup:
-------------------
Name: psi0
Distance table for similar particles (A-A):
source/target: e
Using array-of-structure (AoS) data layout (less efficient than SoA)
Distance computations use open boundary conditions in 3D.
Distance table for dissimilar particles (A-B):
source: ion0 target: e
Using array-of-structure (AoS) data layout (less efficient than SoA)
Distance computations use open boundary conditions in 3D.
size = 10 parameters
cusp = 0
rcut = 10
Parameter Name Value
eH_0 -0.2485 1 1 ON 0
eH_1 -0.17044 1 1 ON 1
eH_2 -0.094096 1 1 ON 2
eH_3 -0.0074391 1 1 ON 3
eH_4 0.03173 1 1 ON 4
eH_5 0.1233 1 1 ON 5
eH_6 0.18658 1 1 ON 6
eH_7 0.18479 1 1 ON 7
eH_8 0.017159 1 1 ON 8
eH_9 -0.018068 1 1 ON 9
RadialJastrowBuilder adds a functor with cusp = -0.25
size = 10 parameters
cusp = -0.25
rcut = 10
Parameter Name Value
uu_0 0 1 1 ON 0
uu_1 0 1 1 ON 1
uu_2 0 1 1 ON 2
uu_3 0 1 1 ON 3
uu_4 0 1 1 ON 4
uu_5 0 1 1 ON 5
uu_6 0 1 1 ON 6
uu_7 0 1 1 ON 7
uu_8 0 1 1 ON 8
uu_9 0 1 1 ON 9
RadialJastrowBuilder adds a functor with cusp = -0.5
size = 10 parameters
cusp = -0.5
rcut = 10
Parameter Name Value
ud_0 0.7176 1 1 ON 0
ud_1 0.38142 1 1 ON 1
ud_2 0.1399 1 1 ON 2
ud_3 -0.035024 1 1 ON 3
ud_4 -0.15834 1 1 ON 4
ud_5 -0.23552 1 1 ON 5
ud_6 -0.27216 1 1 ON 6
ud_7 -0.27656 1 1 ON 7
ud_8 -0.21929 1 1 ON 8
ud_9 -0.042253 1 1 ON 9
GaussianCountingFunctor::put
GaussianCountingFunctor::put
GaussianCountingFunctor::put
GaussianCountingFunctor::put
GaussianCountingFunctor::makeClone
NormalizedGaussianRegion::initialize
CountingJastrowOrbital::reportStatus begin
F matrix:, opt_F: true 0.44903 0.53502 0.5255 0.68081
0.53502 0.51408 0.48658 0.62182
0.5255 0.48658 0.27189 0.94951
0.68081 0.62182 0.94951 0
num_regions: 4, num_els: 4
Optimizable variables:
F_0_0 0.44903 0 1 ON 0
F_0_1 0.53502 0 1 ON 1
F_0_2 0.5255 0 1 ON 2
F_0_3 0.68081 0 1 ON 3
F_1_1 0.51408 0 1 ON 4
F_1_2 0.48658 0 1 ON 5
F_1_3 0.62182 0 1 ON 6
F_2_2 0.27189 0 1 ON 7
F_2_3 0.94951 0 1 ON 8
NormalizedGaussianRegion::reportStatus begin
num_els: 4, num_regions: 4
Normalized: true
Counting Functions:
GaussianCountingFunctor::reportStatus begin
id: g0
A:
0 0 0
0 0 0
0 0 0
opt_A: 0, 0, 0, 0, 0, 0,
B: 0 0 0
opt_B: 0, 0, 0,
C: 0
opt_C: 0
registered optimizable variables:
GaussianCountingFunctor::reportStatus end
GaussianCountingFunctor::reportStatus begin
id: g1
A:
0 0 0
0 0 0
0 0 0
opt_A: 1, 1, 1, 1, 1, 1,
B: -1.13346 1.31921 0
opt_B: 1, 1, 1,
C: 4.293
opt_C: 1
registered optimizable variables:
g1_A_xx 0 0 1 ON 0
g1_A_xy 0 0 1 ON 1
g1_A_xz 0 0 1 ON 2
g1_A_yy 0 0 1 ON 3
g1_A_yz 0 0 1 ON 4
g1_A_zz 0 0 1 ON 5
g1_B_x -1.13346 0 1 ON 6
g1_B_y 1.31921 0 1 ON 7
g1_B_z 0 0 1 ON 8
g1_C 4.293 0 1 ON 9
GaussianCountingFunctor::reportStatus end
GaussianCountingFunctor::reportStatus begin
id: g2
A:
0 0 0
0 0 0
0 0 0
opt_A: 1, 1, 1, 1, 1, 1,
B: -3.49648 3.35424 0
opt_B: 1, 1, 1,
C: -8.08161
opt_C: 1
registered optimizable variables:
g2_A_xx 0 0 1 ON 0
g2_A_xy 0 0 1 ON 1
g2_A_xz 0 0 1 ON 2
g2_A_yy 0 0 1 ON 3
g2_A_yz 0 0 1 ON 4
g2_A_zz 0 0 1 ON 5
g2_B_x -3.49648 0 1 ON 6
g2_B_y 3.35424 0 1 ON 7
g2_B_z 0 0 1 ON 8
g2_C -8.08161 0 1 ON 9
GaussianCountingFunctor::reportStatus end
GaussianCountingFunctor::reportStatus begin
id: g3
A:
0 0 0
0 0 0
0 0 0
opt_A: 1, 1, 1, 1, 1, 1,
B: -5.49221 -2.7668 0
opt_B: 1, 1, 1,
C: -94.3036
opt_C: 1
registered optimizable variables:
g3_A_xx 0 0 1 ON 0
g3_A_xy 0 0 1 ON 1
g3_A_xz 0 0 1 ON 2
g3_A_yy 0 0 1 ON 3
g3_A_yz 0 0 1 ON 4
g3_A_zz 0 0 1 ON 5
g3_B_x -5.49221 0 1 ON 6
g3_B_y -2.7668 0 1 ON 7
g3_B_z 0 0 1 ON 8
g3_C -94.3036 0 1 ON 9
GaussianCountingFunctor::reportStatus end
NormalizedGaussianRegion::reportStatus end
CountingJastrowOrbital::reportStatus end
end CountingRegionOrbital::put
Using MolecularSPOBuilder<NGOBuilder>
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
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
R(n,l,m,s) 1 0 0 0
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
Setting GridManager of 1 radial orbital to false
Adding 1 cartesian gaussian orbitals for l= 0
R(n,l,m,s) 2 0 0 0
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
Setting GridManager of 2 radial orbital to false
Adding 1 cartesian gaussian orbitals for l= 0
R(n,l,m,s) 3 0 0 0
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
Setting GridManager of 3 radial orbital to false
Adding 1 cartesian gaussian orbitals for l= 0
R(n,l,m,s) 4 1 0 0
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
Setting GridManager of 4 radial orbital to false
Adding 3 cartesian gaussian orbitals for l= 1
R(n,l,m,s) 5 1 0 0
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
Setting GridManager of 5 radial orbital to false
Adding 3 cartesian gaussian orbitals for l= 1
R(n,l,m,s) 6 1 0 0
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
Setting GridManager of 6 radial orbital to false
Adding 3 cartesian gaussian orbitals for l= 1
R(n,l,m,s) 7 2 0 0
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
Setting GridManager of 7 radial orbital to false
Adding 6 cartesian gaussian orbitals for l= 2
R(n,l,m,s) 8 2 0 0
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
Setting GridManager of 8 radial orbital to false
Adding 6 cartesian gaussian orbitals for l= 2
R(n,l,m,s) 9 3 0 0
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
Setting GridManager of 9 radial orbital to false
Adding 10 cartesian gaussian orbitals for l= 3
Maximu Angular Momentum = 3
Number of Radial functors = 10
Basis size = 35
Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).
spo_name = spo-up
Building SPOSet 'spo-up' with 'LCAOBSet' basis set.
Creating LCOrbitalSet with the input coefficients
SPO coefficients are applied by a single dgemm (BLAS3)
Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).
spo_name = spo-dn
Building SPOSet 'spo-dn' with 'LCAOBSet' basis set.
Creating LCOrbitalSet with the input coefficients
SPO coefficients are applied by a single dgemm (BLAS3)
Using Bryan's algorithm for MultiSlaterDeterminant expansion.
Creating base determinant (up) for MSD expansion.
Creating base determinant (down) for MSD expansion.
Found determinant list.
Reading CI expansion.
Found 1 terms in the MSD expansion.
Norm of ci vector (sum of ci^2): 1
Norm of qchem ci vector (sum of qchem_ci^2): 1
Found 1 unique up determinants.
Found 1 unique down determinants.
Number of terms in pairs array: 0
Number of terms in pairs array: 0
CI coefficients are not optimizable.
FermionWF = MultiSlaterDeterminantFast
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
QMCHamiltonian::addOperator IonElec to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named IonElec
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.
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named IonIon
QMCHamiltonian::add2WalkerProperty added
4 to P::PropertyList
0 to P::Collectables
starting Index of the observables in P::PropertyList = 9
ParticleSetPool::randomize
Initialization Execution time = 0.07372 secs
=========================================================
Summary of QMC systems
=========================================================
ParticleSetPool has:
ParticleSet e : 0 2 4
4
u 2.4601162537e+00 6.7476360528e+00 -1.9073129953e+00
u 2.2585811248e+00 2.1282254384e+00 5.1545776028e-02
d 8.4796873937e-01 5.1735597110e+00 8.4642416761e-01
d 3.1597337850e+00 5.1079432473e+00 1.0545953717e+00
ParticleSet ion0 : 0 4
4
H 2.6136335251e+00 5.0192822691e+00 0.0000000000e+00
H 3.7470985117e+00 3.7000714572e+00 0.0000000000e+00
H 6.1101167093e+00 1.6650404768e+00 0.0000000000e+00
H 8.1058480342e+00 7.7860826617e+00 0.0000000000e+00
Hamiltonian h0
Kinetic Kinetic energy
ElecElec CoulombAA source/target e
IonElec CoulombAB source=ion0
IonIon CoulombAA source/target ion0
=========================================================
Start VMC
File Root H4.s000 append = no
=========================================================
Adding 1 walkers to 0 existing sets
Total number of walkers: 6.4000000000e+01
Total weight: 6.4000000000e+01
Resetting Properties of the walkers 1 x 13
<vmc function="put">
qmc_counter=0 my_counter=0
time step = 5.0000000000e-02
blocks = 500
steps = 500
substeps = 1
current = 0
target samples = 1.0000000000e+06
walkers/mpi = 1
stepsbetweensamples = 16
<parameter name="blocks" condition="int">500</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">1.5625000000e+04</parameter>
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">16</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">16</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">1.0000000000e+06</parameter>
<parameter name="samplesperthread" condition="real">1.5625000000e+04</parameter>
<parameter name="steps" condition="int">500</parameter>
<parameter name="stepsbetweensamples" condition="int">16</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">10000</parameter>
<parameter name="warmupsteps" condition="int">10000</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
Walker Samples are dumped every 16 steps.
</vmc>
Adding a default LocalEnergyEstimator for the MainEstimator
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =1000000
Walker distribution on root = 0 1
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 88044 MB
Memory footprint by rank 0 on node 0 : 50 MB
==================================================
Anonymous Buffer size per walker : 20904 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 0
time step = 0.05
reference energy = -2.05262
reference variance = 0.376914
====================================================
QMC Execution time = 2.5811e+02 secs
Total Execution time = 2.5812e+02 secs
=========================================================
A new xml input file : H4.s000.cont.xml
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