mirror of https://github.com/QMCPACK/qmcpack.git
311 lines
12 KiB
Plaintext
311 lines
12 KiB
Plaintext
Input file(s): qmc-ref-vmc-long-noj.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: opt-CI-H5
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Last git commit: 5a8ba8501aa7fba70b3cbdadc4ccc94e2176adca
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Last git commit date: Wed Jun 5 17:35:23 2019 -0500
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Last git commit subject: Fix bug in output opt.xml file
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=====================================================
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Global options
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Total number of MPI ranks = 512
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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 = 512
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MPI ranks per node = 1
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OMP 1st level threads = 32
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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 = qmc-ref-vmc-long-noj.xml
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Project = qmc-long-noj
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date = 2019-06-06 21:38:30 UTC
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host = Q02-I2-J01.vesta.itd
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Random Number
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-------------
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Offset for the random number seeds based on time: 982
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Range of prime numbers to use as seeds over processors and threads = 7757-192497
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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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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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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 1487 terms in the MSD expansion.
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Norm of ci vector (sum of ci^2): 1
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Found 265 unique up determinants.
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Found 265 unique down determinants.
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Number of terms in pairs array: 135
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Number of terms in pairs array: 135
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CI coefficients are optimizable.
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FermionWF = MultiSlaterDeterminantFast
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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 = 6.468 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 7.6967344038e-01 -7.0429743301e-01 -6.0412411958e-01
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u -7.6961528317e-01 3.7451747726e-01 8.4901531551e-01
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d 8.4320910527e-01 -3.1175984520e-01 -8.0324481607e-01
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d -3.5990913075e-02 9.9555143982e-01 2.3349688782e+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 qmc-long-noj.s000 append = no
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=========================================================
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Adding 32 walkers to 0 existing sets
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Total number of walkers: 1.6384000000e+04
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Total weight: 1.6384000000e+04
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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 = 5.0000000000e-02
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blocks = 600
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steps = 300
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substeps = 3
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current = 0
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target samples = 1.6000000000e+05
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walkers/mpi = 32
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stepsbetweensamples = -8214
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<parameter name="blocks" condition="int">600</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">1.0000000000e+01</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">-8214</parameter>
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<parameter name="recordconfigs" condition="int">0</parameter>
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<parameter name="recordwalkers" condition="int">-8214</parameter>
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<parameter name="rewind" condition="int">0</parameter>
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<parameter name="samples" condition="real">1.6000000000e+05</parameter>
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<parameter name="samplesperthread" condition="real">1.0000000000e+01</parameter>
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<parameter name="steps" condition="int">300</parameter>
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<parameter name="stepsbetweensamples" condition="int">-8214</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">5.0000000000e-02</parameter>
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<parameter name="time_step" condition="au">5.0000000000e-02</parameter>
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<parameter name="timestep" condition="au">5.0000000000e-02</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">32</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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</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 32 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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Allocated heap: 512.00 MB, avail. heap: 15743.98 MB
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Allocated stack: 0.02 MB, avail. stack: 15743.98 MB
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==================================================
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===== Memory Usage after cloning =====
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Allocated heap: 512.00 MB, avail. heap: 15743.98 MB
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Allocated stack: 0.02 MB, avail. stack: 15743.98 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
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Using Particle by Particle moves
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Walker moves with drift
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Total Sample Size =163840
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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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
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===== Memory Usage after the buffer registration =====
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Allocated heap: 512.00 MB, avail. heap: 15743.98 MB
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Allocated stack: 0.02 MB, avail. stack: 15743.98 MB
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==================================================
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Anonymous Buffer size per walker : 52456 Bytes.
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MEMORY increase 1 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 = 0.05
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reference energy = -8.05456
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reference variance = 1.05196
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====================================================
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QMC Execution time = 2.4357e+03 secs
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Total Execution time = 2.4357e+03 secs
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=========================================================
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A new xml input file : qmc-long-noj.s000.cont.xml
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