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qmcpack/tests/molecules/LiH_ae_MSD/qmc-ref/qmc-ref-vmc-long.out

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Input file(s): qmc-ref-vmc-long.xml
=====================================================
QMCPACK 3.7.9
(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: opt-CI-H5
Last git commit: 5a8ba8501aa7fba70b3cbdadc4ccc94e2176adca
Last git commit date: Wed Jun 5 17:35:23 2019 -0500
Last git commit subject: Fix bug in output opt.xml file
=====================================================
Global options
Total number of MPI ranks = 512
Number of MPI groups = 1
MPI group ID = 0
Number of ranks in group = 512
MPI ranks per node = 1
OMP 1st level threads = 32
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-ref-vmc-long.xml
Project = qmc-long
date = 2019-06-06 19:36:26 UTC
host = Q02-I0-J01.vesta.itd
Random Number
-------------
Offset for the random number seeds based on time: 826
Range of prime numbers to use as seeds over processors and threads = 6359-190607
Particle Set
------------
Name: ion0
All the species have the same mass 1
Particle set size: 2
Particle Set
------------
Name: e
All the species have the same mass 1
Particle set size: 4
Wavefunction setup:
-------------------
Name: psi0
LCAO: SoaAtomicBasisSet<MultiQuintic,0>
Reading BasisSet from HDF5 file:../LiH.orbs.h5
<input node="atomicBasisSet" name="Gaussian" expandYlm="Gamess" angular="cartesian" elementType="Li" normalized="no" type="Numerical" expM="0" />
AO BasisSet for Li
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
Grid is created by the input paremters in h5
Using log grid ri = 1e-06 rf = 100 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 0 0 0
R(n,l,m,s) 3 0 0 0
R(n,l,m,s) 4 0 0 0
R(n,l,m,s) 5 1 0 0
R(n,l,m,s) 6 1 0 0
R(n,l,m,s) 7 1 0 0
R(n,l,m,s) 8 1 0 0
R(n,l,m,s) 9 2 0 0
R(n,l,m,s) 10 2 0 0
R(n,l,m,s) 11 2 0 0
R(n,l,m,s) 12 3 0 0
R(n,l,m,s) 13 3 0 0
R(n,l,m,s) 14 4 0 0
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
Adding 1 cartesian gaussian orbitals for l= 0
Adding 1 cartesian gaussian orbitals for l= 0
Adding 1 cartesian gaussian orbitals for l= 0
Adding 1 cartesian gaussian orbitals for l= 0
Adding 1 cartesian gaussian orbitals for l= 0
Adding 3 cartesian gaussian orbitals for l= 1
Adding 3 cartesian gaussian orbitals for l= 1
Adding 3 cartesian gaussian orbitals for l= 1
Adding 3 cartesian gaussian orbitals for l= 1
Adding 6 cartesian gaussian orbitals for l= 2
Adding 6 cartesian gaussian orbitals for l= 2
Adding 6 cartesian gaussian orbitals for l= 2
Adding 10 cartesian gaussian orbitals for l= 3
Adding 10 cartesian gaussian orbitals for l= 3
Adding 15 cartesian gaussian orbitals for l= 4
Setting cutoff radius 23.3346
Maximum Angular Momentum = 4
Number of Radial functors = 15
Basis size = 70
<input node="atomicBasisSet" name="Gaussian" expandYlm="Gamess" angular="cartesian" elementType="H" normalized="no" type="Numerical" expM="0" />
AO BasisSet for H
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
Grid is created by the input paremters in h5
Using log grid ri = 1e-06 rf = 100 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 0 0 0
R(n,l,m,s) 3 0 0 0
R(n,l,m,s) 4 1 0 0
R(n,l,m,s) 5 1 0 0
R(n,l,m,s) 6 1 0 0
R(n,l,m,s) 7 2 0 0
R(n,l,m,s) 8 2 0 0
R(n,l,m,s) 9 3 0 0
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
Adding 1 cartesian gaussian orbitals for l= 0
Adding 1 cartesian gaussian orbitals for l= 0
Adding 1 cartesian gaussian orbitals for l= 0
Adding 1 cartesian gaussian orbitals for l= 0
Adding 3 cartesian gaussian orbitals for l= 1
Adding 3 cartesian gaussian orbitals for l= 1
Adding 3 cartesian gaussian orbitals for l= 1
Adding 6 cartesian gaussian orbitals for l= 2
Adding 6 cartesian gaussian orbitals for l= 2
Adding 10 cartesian gaussian orbitals for l= 3
Setting cutoff radius 11.8032
Maximum Angular Momentum = 3
Number of Radial functors = 10
Basis size = 35
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).
spo_name = spo-up
Building SPOSet 'spo-up' with 'LCAOBSet' basis set.
Reading cusp info from : ../spo-up.cuspInfo.xml
Found precomputed cusp data for spo set: spo-up
Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).
spo_name = spo-dn
Building SPOSet 'spo-dn' with 'LCAOBSet' basis set.
Reading cusp info from : ../spo-dn.cuspInfo.xml
Found precomputed cusp data for spo set: spo-dn
Using Bryan's algorithm for MultiSlaterDeterminant expansion.
Creating base determinant (up) for MSD expansion.
Creating base determinant (down) for MSD expansion.
Found Multideterminants in H5 File
Found determinant list.
Reading CI expansion from HDF5:../LiH.orbs.h5
Done reading CIs from H5!!
Sorting unique CIs
Done Sorting unique CIs
Found 185 terms in the MSD expansion.
Norm of ci vector (sum of ci^2): 0.999824
Found 70 unique up determinants.
Found 70 unique down determinants.
Number of terms in pairs array: 52
Number of terms in pairs array: 52
CI coefficients are optimizable.
FermionWF = 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 1.690231e-01 1 1 OFF
uu_1 6.260174e-02 1 1 OFF
uu_2 7.002351e-03 1 1 OFF
uu_3 -2.450325e-02 1 1 OFF
uu_4 -3.914573e-02 1 1 OFF
uu_5 -4.226678e-02 1 1 OFF
uu_6 -2.788722e-02 1 1 OFF
uu_7 -1.423216e-02 1 1 OFF
uu_8 -2.961230e-03 1 1 OFF
uu_9 1.054520e-02 1 1 OFF
Radial function for species: u - d
Number of parameters: 10
Cusp: -0.5
Cutoff radius: 10
Name Value Type Recompute Use Index
---- ------------- ---- --------- --- -----
ud_0 6.735085e-01 1 1 OFF
ud_1 3.452562e-01 1 1 OFF
ud_2 1.246050e-01 1 1 OFF
ud_3 2.213375e-02 1 1 OFF
ud_4 -6.075792e-02 1 1 OFF
ud_5 -1.223731e-01 1 1 OFF
ud_6 -1.552963e-01 1 1 OFF
ud_7 -1.757678e-01 1 1 OFF
ud_8 -1.698406e-01 1 1 OFF
ud_9 -1.551640e-01 1 1 OFF
Jastrow
-------
Name: J1 Type: One-Body Function: Bspline
Radial function for element: Li
Number of parameters: 10
Cusp: 0
Cutoff radius: 5
Name Value Type Recompute Use Index
----- ------------- ---- --------- --- -----
eLi_0 -6.077081e-01 1 1 OFF
eLi_1 -5.359780e-01 1 1 OFF
eLi_2 -3.727965e-01 1 1 OFF
eLi_3 -2.906943e-01 1 1 OFF
eLi_4 -2.999628e-01 1 1 OFF
eLi_5 -2.454202e-01 1 1 OFF
eLi_6 -1.728198e-01 1 1 OFF
eLi_7 -1.160361e-01 1 1 OFF
eLi_8 -6.562932e-02 1 1 OFF
eLi_9 -2.836427e-02 1 1 OFF
Radial function for element: H
Number of parameters: 10
Cusp: 0
Cutoff radius: 5
Name Value Type Recompute Use Index
---- ------------- ---- --------- --- -----
eH_0 -4.480082e-01 1 1 OFF
eH_1 -4.176870e-01 1 1 OFF
eH_2 -3.851086e-01 1 1 OFF
eH_3 -3.213942e-01 1 1 OFF
eH_4 -2.478094e-01 1 1 OFF
eH_5 -1.757067e-01 1 1 OFF
eH_6 -1.375145e-01 1 1 OFF
eH_7 -1.014467e-01 1 1 OFF
eH_8 -6.860089e-02 1 1 OFF
eH_9 -3.729804e-02 1 1 OFF
Jastrow
-------
Name: J3 Type: eeI Function: polynomial
Ion: Li electron-electron: u - u
Number of parameters for e-e: 3, for e-I: 3
Cutoff radius: 5
Ion: Li electron-electron: u - d
Number of parameters for e-e: 3, for e-I: 3
Cutoff radius: 5
Ion: H electron-electron: u - u
Number of parameters for e-e: 3, for e-I: 3
Cutoff radius: 5
Ion: H electron-electron: u - d
Number of parameters for e-e: 3, for e-I: 3
Cutoff radius: 5
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named IonIon
QMCHamiltonian::addOperator IonElec to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named IonElec
QMCHamiltonian::add2WalkerProperty added
4 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 = 6.277 secs
=========================================================
Summary of QMC systems
=========================================================
ParticleSetPool has:
ParticleSet 'e' contains 4 particles : u(2) d(2)
u 5.2454585176e-01 1.0847113865e+00 -4.0631123297e-02
u -2.7393318320e-01 -1.1731151353e+00 4.6470649974e-02
d -1.1215063689e+00 -3.6691755873e-01 -2.4696761005e-01
d -6.8821546532e-01 -8.3538935503e-01 2.4829982404e+00
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.
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.
ParticleSet 'ion0' contains 2 particles : Li(1) H(1)
Li 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
H 0.0000000000e+00 0.0000000000e+00 3.0139239693e+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 CoulombAA source/target e
IonIon CoulombAA source/target ion0
IonElec CoulombAB source=ion0
=========================================================
Start VMC
File Root qmc-long.s000 append = no
=========================================================
Adding 32 walkers to 0 existing sets
Total number of walkers: 1.6384000000e+04
Total weight: 1.6384000000e+04
Resetting Properties of the walkers 1 x 13
<vmc function="put">
qmc_counter=0 my_counter=0
time step = 5.0000000000e-02
blocks = 600
steps = 300
substeps = 3
current = 0
target samples = 1.6000000000e+05
walkers/mpi = 32
stepsbetweensamples = -8214
<parameter name="blocks" condition="int">600</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">1.0000000000e+01</parameter>
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">-8214</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">-8214</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">1.6000000000e+05</parameter>
<parameter name="samplesperthread" condition="real">1.0000000000e+01</parameter>
<parameter name="steps" condition="int">300</parameter>
<parameter name="stepsbetweensamples" condition="int">-8214</parameter>
<parameter name="store_configs" condition="int">0</parameter>
<parameter name="storeconfigs" condition="int">0</parameter>
<parameter name="sub_steps" condition="int">3</parameter>
<parameter name="substeps" condition="int">3</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">32</parameter>
<parameter name="warmup_steps" condition="int">50</parameter>
<parameter name="warmupsteps" condition="int">50</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
</vmc>
Set drift_modifier UNR parameter a = 1.0000000000e+00
Adding a default LocalEnergyEstimator for the MainEstimator
CloneManager::makeClones makes 32 clones for W/Psi/H.
Cloning methods for both Psi and H are used
===== Memory Usage before cloning =====
Allocated heap: 512.00 MB, avail. heap: 15743.98 MB
Allocated stack: 0.02 MB, avail. stack: 15743.98 MB
==================================================
===== Memory Usage after cloning =====
Allocated heap: 512.00 MB, avail. heap: 15743.98 MB
Allocated stack: 0.02 MB, avail. stack: 15743.98 MB
==================================================
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =163840
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
===== Memory Usage after the buffer registration =====
Allocated heap: 512.00 MB, avail. heap: 15743.98 MB
Allocated stack: 0.02 MB, avail. stack: 15743.98 MB
==================================================
Anonymous Buffer size per walker : 24776 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 0
time step = 0.05
reference energy = -8.04345
reference variance = 0.239956
====================================================
QMC Execution time = 1.3088e+03 secs
Total Execution time = 1.3089e+03 secs
=========================================================
A new xml input file : qmc-long.s000.cont.xml
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