mirror of https://github.com/QMCPACK/qmcpack.git
479 lines
17 KiB
Plaintext
479 lines
17 KiB
Plaintext
Input file(s): vmc_long.in.xml
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=====================================================
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QMCPACK 3.7.9
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(c) Copyright 2003- QMCPACK developers
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Please cite:
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J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
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https://doi.org/10.1088/1361-648X/aab9c3
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Git branch: develop
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Last git commit: fea17b416dd98bfd43d55ea165c43ecb9bbcf6aa-dirty
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Last git commit date: Mon May 6 13:16:27 2019 -0500
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Last git commit subject: Merge pull request #1578 from anbenali/LCAO-CMPL-PrePhase
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=====================================================
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Global options
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Total number of MPI ranks = 1
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Number of MPI groups = 1
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MPI group ID = 0
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Number of ranks in group = 1
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MPI ranks per node = 1
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OMP 1st level threads = 16
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OMP nested threading disabled or only 1 thread on the 2nd level
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Precision used in this calculation, see definitions in the manual:
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Base precision = double
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Full precision = double
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Structure-of-arrays (SoA) optimization enabled
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Input XML = vmc_long.in.xml
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Project = vmc_long
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date = 2019-06-06 17:14:30 CDT
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host = abenali
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Random Number
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-------------
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Offset for the random number seeds based on time: 70
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Range of prime numbers to use as seeds over processors and threads = 359-457
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Particle Set
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------------
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Name: ion0
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All the species have the same mass 1
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Particle set size: 2
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Particle Set
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------------
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Name: e
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All the species have the same mass 1
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Particle set size: 4
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Wavefunction setup:
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-------------------
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Name: psi0
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LCAO: SoaAtomicBasisSet<MultiQuintic,0>
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Reading BasisSet from HDF5 file:LiH.orbs.h5
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<input node="atomicBasisSet" name="Gaussian" expandYlm="Gamess" angular="cartesian" elementType="Li" normalized="no" type="Numerical" expM="0" />
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AO BasisSet for Li
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Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
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Grid is created by the input paremters in h5
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Using log grid ri = 1e-06 rf = 100 npts = 1001
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R(n,l,m,s) 0 0 0 0
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R(n,l,m,s) 1 0 0 0
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R(n,l,m,s) 2 0 0 0
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R(n,l,m,s) 3 0 0 0
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R(n,l,m,s) 4 0 0 0
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R(n,l,m,s) 5 1 0 0
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R(n,l,m,s) 6 1 0 0
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R(n,l,m,s) 7 1 0 0
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R(n,l,m,s) 8 1 0 0
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R(n,l,m,s) 9 2 0 0
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R(n,l,m,s) 10 2 0 0
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R(n,l,m,s) 11 2 0 0
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R(n,l,m,s) 12 3 0 0
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R(n,l,m,s) 13 3 0 0
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R(n,l,m,s) 14 4 0 0
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Expanding Ylm (angular function) according to Gamess using cartesian gaussians
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Adding 1 cartesian gaussian orbitals for l= 0
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Adding 1 cartesian gaussian orbitals for l= 0
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Adding 1 cartesian gaussian orbitals for l= 0
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Adding 1 cartesian gaussian orbitals for l= 0
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Adding 1 cartesian gaussian orbitals for l= 0
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Adding 3 cartesian gaussian orbitals for l= 1
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Adding 3 cartesian gaussian orbitals for l= 1
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Adding 3 cartesian gaussian orbitals for l= 1
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Adding 3 cartesian gaussian orbitals for l= 1
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Adding 6 cartesian gaussian orbitals for l= 2
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Adding 6 cartesian gaussian orbitals for l= 2
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Adding 6 cartesian gaussian orbitals for l= 2
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Adding 10 cartesian gaussian orbitals for l= 3
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Adding 10 cartesian gaussian orbitals for l= 3
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Adding 15 cartesian gaussian orbitals for l= 4
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Setting cutoff radius 23.3346
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Maximum Angular Momentum = 4
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Number of Radial functors = 15
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Basis size = 70
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<input node="atomicBasisSet" name="Gaussian" expandYlm="Gamess" angular="cartesian" elementType="H" normalized="no" type="Numerical" expM="0" />
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AO BasisSet for H
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Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
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Grid is created by the input paremters in h5
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Using log grid ri = 1e-06 rf = 100 npts = 1001
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R(n,l,m,s) 0 0 0 0
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R(n,l,m,s) 1 0 0 0
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R(n,l,m,s) 2 0 0 0
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R(n,l,m,s) 3 0 0 0
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R(n,l,m,s) 4 1 0 0
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R(n,l,m,s) 5 1 0 0
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R(n,l,m,s) 6 1 0 0
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R(n,l,m,s) 7 2 0 0
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R(n,l,m,s) 8 2 0 0
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R(n,l,m,s) 9 3 0 0
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Expanding Ylm (angular function) according to Gamess using cartesian gaussians
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Adding 1 cartesian gaussian orbitals for l= 0
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Adding 1 cartesian gaussian orbitals for l= 0
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Adding 1 cartesian gaussian orbitals for l= 0
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Adding 1 cartesian gaussian orbitals for l= 0
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Adding 3 cartesian gaussian orbitals for l= 1
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Adding 3 cartesian gaussian orbitals for l= 1
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Adding 3 cartesian gaussian orbitals for l= 1
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Adding 6 cartesian gaussian orbitals for l= 2
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Adding 6 cartesian gaussian orbitals for l= 2
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Adding 10 cartesian gaussian orbitals for l= 3
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Setting cutoff radius 11.8032
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Maximum Angular Momentum = 3
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Number of Radial functors = 10
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Basis size = 35
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Created SPOSet builder named 'LCAOBSet' of type molecularorbital
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Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).
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spo_name = spo-up
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Building SPOSet 'spo-up' with 'LCAOBSet' basis set.
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Reading cusp info from : spo-up.cuspInfo.xml
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Found precomputed cusp data for spo set: spo-up
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Cloning distance tables. It has 2
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Cloning distance tables. It has 2
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Cloning distance tables. It has 2 Cloning distance tables. It has Cloning distance tables. It has Cloning distance tables. It has 2 Cloning distance tables. It has Cloning distance tables. It has 2 Cloning distance tables. It has
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2
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Cloning distance tables. It has Cloning distance tables. It has 2
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2
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2
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2
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Cloning distance tables. It has 2
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Cloning distance tables. It has 2
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Cloning distance tables. It has 2
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2
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Cloning distance tables. It has 2
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Cloning distance tables. It has 2
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Cloning distance tables. It has Cloning distance tables. It has 22
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Cloning distance tables. It has Cloning distance tables. It has Cloning distance tables. It has 2
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Cloning distance tables. It has Cloning distance tables. It has 2 Cloning distance tables. It has
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2 Cloning distance tables. It has 22
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Cloning distance tables. It has 22
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Cloning distance tables. It has Cloning distance tables. It has 2
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Cloning distance tables. It has 2
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2
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Cloning distance tables. It has 2
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Cloning distance tables. It has 2
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2
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Cloning distance tables. It has 2
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Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).
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spo_name = spo-dn
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Building SPOSet 'spo-dn' with 'LCAOBSet' basis set.
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Reading cusp info from : spo-dn.cuspInfo.xml
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Found precomputed cusp data for spo set: spo-dn
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Cloning distance tables. It has 2
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Cloning distance tables. It has Cloning distance tables. It has 2
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2
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Cloning distance tables. It has Cloning distance tables. It has 2
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Cloning distance tables. It has Cloning distance tables. It has 2
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Cloning distance tables. It has 2
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2 Cloning distance tables. It has
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Cloning distance tables. It has 2
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Cloning distance tables. It has 2
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Cloning distance tables. It has 2
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Cloning distance tables. It has 2
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Cloning distance tables. It has 2
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Cloning distance tables. It has 2
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2
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2
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Cloning distance tables. It has 2
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Cloning distance tables. It has Cloning distance tables. It has Cloning distance tables. It has 22 Cloning distance tables. It has Cloning distance tables. It has 2
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Cloning distance tables. It has 2
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Cloning distance tables. It has 2
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Cloning distance tables. It has Cloning distance tables. It has 22
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Cloning distance tables. It has Cloning distance tables. It has 2 Cloning distance tables. It has
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2 Cloning distance tables. It has 22
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2
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Cloning distance tables. It has 2
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Cloning distance tables. It has 2
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2
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Cloning distance tables. It has 2
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Using Bryan's algorithm for MultiSlaterDeterminant expansion.
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Creating base determinant (up) for MSD expansion.
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Creating base determinant (down) for MSD expansion.
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Found Multideterminants in H5 File
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Found determinant list.
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Reading CI expansion from HDF5:LiH.orbs.h5
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Done reading CIs from H5!!
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Sorting unique CIs
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Done Sorting unique CIs
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Found 185 terms in the MSD expansion.
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Norm of ci vector (sum of ci^2): 0.999824
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Found 70 unique up determinants.
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Found 70 unique down determinants.
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Number of terms in pairs array: 52
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Number of terms in pairs array: 52
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CI coefficients are optimizable.
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FermionWF = MultiSlaterDeterminantFast
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Jastrow
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-------
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Name: J2 Type: Two-Body Function: Bspline
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Radial function for species: u - u
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Number of parameters: 10
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Cusp: -0.25
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Cutoff radius: 10
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Name Value Type Recompute Use Index
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---- ------------- ---- --------- --- -----
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uu_0 1.690231e-01 1 1 OFF
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uu_1 6.260174e-02 1 1 OFF
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uu_2 7.002351e-03 1 1 OFF
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uu_3 -2.450325e-02 1 1 OFF
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uu_4 -3.914573e-02 1 1 OFF
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uu_5 -4.226678e-02 1 1 OFF
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uu_6 -2.788722e-02 1 1 OFF
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uu_7 -1.423216e-02 1 1 OFF
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uu_8 -2.961230e-03 1 1 OFF
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uu_9 1.054520e-02 1 1 OFF
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Radial function for species: u - d
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Number of parameters: 10
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Cusp: -0.5
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Cutoff radius: 10
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Name Value Type Recompute Use Index
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---- ------------- ---- --------- --- -----
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ud_0 6.735085e-01 1 1 OFF
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ud_1 3.452562e-01 1 1 OFF
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ud_2 1.246050e-01 1 1 OFF
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ud_3 2.213375e-02 1 1 OFF
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ud_4 -6.075792e-02 1 1 OFF
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ud_5 -1.223731e-01 1 1 OFF
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ud_6 -1.552963e-01 1 1 OFF
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ud_7 -1.757678e-01 1 1 OFF
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ud_8 -1.698406e-01 1 1 OFF
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ud_9 -1.551640e-01 1 1 OFF
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Jastrow
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-------
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Name: J1 Type: One-Body Function: Bspline
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Radial function for element: Li
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Number of parameters: 10
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Cusp: 0
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Cutoff radius: 5
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Name Value Type Recompute Use Index
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----- ------------- ---- --------- --- -----
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eLi_0 -6.077081e-01 1 1 OFF
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eLi_1 -5.359780e-01 1 1 OFF
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eLi_2 -3.727965e-01 1 1 OFF
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eLi_3 -2.906943e-01 1 1 OFF
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eLi_4 -2.999628e-01 1 1 OFF
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eLi_5 -2.454202e-01 1 1 OFF
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eLi_6 -1.728198e-01 1 1 OFF
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eLi_7 -1.160361e-01 1 1 OFF
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eLi_8 -6.562932e-02 1 1 OFF
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eLi_9 -2.836427e-02 1 1 OFF
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Radial function for element: H
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Number of parameters: 10
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Cusp: 0
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Cutoff radius: 5
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Name Value Type Recompute Use Index
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---- ------------- ---- --------- --- -----
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eH_0 -4.480082e-01 1 1 OFF
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eH_1 -4.176870e-01 1 1 OFF
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eH_2 -3.851086e-01 1 1 OFF
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eH_3 -3.213942e-01 1 1 OFF
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eH_4 -2.478094e-01 1 1 OFF
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eH_5 -1.757067e-01 1 1 OFF
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eH_6 -1.375145e-01 1 1 OFF
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eH_7 -1.014467e-01 1 1 OFF
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eH_8 -6.860089e-02 1 1 OFF
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eH_9 -3.729804e-02 1 1 OFF
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Jastrow
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-------
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Name: J3 Type: eeI Function: polynomial
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Ion: Li electron-electron: u - u
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Number of parameters for e-e: 3, for e-I: 3
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Cutoff radius: 5
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Ion: Li electron-electron: u - d
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Number of parameters for e-e: 3, for e-I: 3
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Cutoff radius: 5
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Ion: H electron-electron: u - u
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Number of parameters for e-e: 3, for e-I: 3
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Cutoff radius: 5
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Ion: H electron-electron: u - d
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Number of parameters for e-e: 3, for e-I: 3
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Cutoff radius: 5
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QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
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QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
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QMCHamiltonian::addOperatorType added type coulomb named ElecElec
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QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
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QMCHamiltonian::addOperatorType added type coulomb named IonIon
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QMCHamiltonian::addOperator IonElec to H, physical Hamiltonian
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QMCHamiltonian::addOperatorType added type coulomb named IonElec
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QMCHamiltonian::add2WalkerProperty added
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4 to P::PropertyList
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0 to P::Collectables
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starting Index of the observables in P::PropertyList = 9
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ParticleSetPool::randomize
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<init source="ion0" target="e">
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</init>
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Initialization Execution time = 0.2894 secs
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=========================================================
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Summary of QMC systems
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=========================================================
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ParticleSetPool has:
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ParticleSet 'e' contains 4 particles : u(2) d(2)
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u -1.0290376291e+00 3.1535160491e-01 -5.4316936026e-01
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u 4.1961638837e-01 1.0593755585e+00 3.9375569007e-01
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d -4.8774806783e-01 1.0214679204e+00 4.1485315560e-01
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d -5.9530518812e-01 -1.6074361887e-01 4.0498637614e+00
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Distance table for similar particles (A-A):
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source/target: e
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Using structure-of-arrays (SoA) data layout
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Distance computations use open boundary conditions in 3D.
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Distance table for dissimilar particles (A-B):
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source: ion0 target: e
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Using structure-of-arrays (SoA) data layout
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Distance computations use open boundary conditions in 3D.
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ParticleSet 'ion0' contains 2 particles : Li(1) H(1)
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Li 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
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H 0.0000000000e+00 0.0000000000e+00 3.0139239693e+00
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Distance table for similar particles (A-A):
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source/target: ion0
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Using structure-of-arrays (SoA) data layout
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Distance computations use open boundary conditions in 3D.
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Hamiltonian h0
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Kinetic Kinetic energy
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ElecElec CoulombAA source/target e
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IonIon CoulombAA source/target ion0
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IonElec CoulombAB source=ion0
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=========================================================
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Start VMC
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File Root vmc_long.s000 append = no
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=========================================================
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Adding 16 walkers to 0 existing sets
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Total number of walkers: 1.6000000000e+01
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Total weight: 1.6000000000e+01
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Resetting Properties of the walkers 1 x 13
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<vmc function="put">
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qmc_counter=0 my_counter=0
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time step = 4.0000000000e-01
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blocks = 200
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steps = 3000
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substeps = 3
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current = 0
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target samples = 0.0000000000e+00
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walkers/mpi = 16
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stepsbetweensamples = 603000
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<parameter name="blocks" condition="int">200</parameter>
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<parameter name="blocks_between_recompute" condition="int">0</parameter>
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<parameter name="check_properties" condition="int">100</parameter>
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<parameter name="checkproperties" condition="int">100</parameter>
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<parameter name="current" condition="int">0</parameter>
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<parameter name="dmcwalkersperthread" condition="real">0.0000000000e+00</parameter>
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<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
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<parameter name="record_configs" condition="int">0</parameter>
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<parameter name="record_walkers" condition="int">603000</parameter>
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<parameter name="recordconfigs" condition="int">0</parameter>
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<parameter name="recordwalkers" condition="int">603000</parameter>
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<parameter name="rewind" condition="int">0</parameter>
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<parameter name="samples" condition="real">0.0000000000e+00</parameter>
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<parameter name="samplesperthread" condition="real">0.0000000000e+00</parameter>
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<parameter name="steps" condition="int">3000</parameter>
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<parameter name="stepsbetweensamples" condition="int">603000</parameter>
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<parameter name="store_configs" condition="int">0</parameter>
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<parameter name="storeconfigs" condition="int">0</parameter>
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<parameter name="sub_steps" condition="int">3</parameter>
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<parameter name="substeps" condition="int">3</parameter>
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<parameter name="tau" condition="au">4.0000000000e-01</parameter>
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<parameter name="time_step" condition="au">4.0000000000e-01</parameter>
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<parameter name="timestep" condition="au">4.0000000000e-01</parameter>
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<parameter name="use_drift" condition="string">yes</parameter>
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<parameter name="usedrift" condition="string">yes</parameter>
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<parameter name="walkers" condition="int">16</parameter>
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<parameter name="warmup_steps" condition="int">50</parameter>
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<parameter name="warmupsteps" condition="int">50</parameter>
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DumpConfig==false Nothing (configurations, state) will be saved.
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Walker Samples are dumped every 603000 steps.
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</vmc>
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Set drift_modifier UNR parameter a = 1.0000000000e+00
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Adding a default LocalEnergyEstimator for the MainEstimator
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CloneManager::makeClones makes 16 clones for W/Psi/H.
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Cloning methods for both Psi and H are used
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===== Memory Usage before cloning =====
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Available memory on node 0, free + buffers : 14095 MB
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Memory footprint by rank 0 on node 0 : 67 MB
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==================================================
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===== Memory Usage after cloning =====
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Available memory on node 0, free + buffers : 14090 MB
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Memory footprint by rank 0 on node 0 : 71 MB
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==================================================
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Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
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Using Particle by Particle moves
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Walker moves with drift
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Total Sample Size =0
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Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
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===== Memory Usage after the buffer registration =====
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Available memory on node 0, free + buffers : 14089 MB
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Memory footprint by rank 0 on node 0 : 72 MB
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==================================================
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Anonymous Buffer size per walker : 24776 Bytes.
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MEMORY increase 0 MB VMC::resetRun
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====================================================
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SimpleFixedNodeBranch::finalize after a VMC block
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QMC counter = 0
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time step = 0.4
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reference energy = -7.94463
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reference variance = 0.220901
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====================================================
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QMC Execution time = 5.0589e+02 secs
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Total Execution time = 5.0589e+02 secs
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=========================================================
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A new xml input file : vmc_long.s000.cont.xml
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