mirror of https://github.com/QMCPACK/qmcpack.git
304 lines
11 KiB
Plaintext
304 lines
11 KiB
Plaintext
Input file(s): qmc-ref_noj.in.xml
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=====================================================
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QMCPACK 3.4.0
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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: HEAD
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Last git commit: ea23ca60d73178e72bd4639677282e070a3be112
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Last git commit date: Tue Jun 26 14:08:17 2018 -0500
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Last git commit subject: New Converged Pyscf references for FeCO6
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=====================================================
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Global options
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MPI Nodes = 256
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MPI Nodes per group = 256
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MPI Group ID = 0
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OMP_NUM_THREADS = 64
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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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Input XML = qmc-ref_noj.in.xml
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Project = qmc-ref_noj
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date = 2018-07-05 16:57:47 UTC
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host = Q02-I0-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: 523
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Range of prime numbers to use as seeds over processors and threads = 3769-186871
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Lattice
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-------
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Lattice is not specified for the Open BC. Add a huge box.
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Simulation cell radius = 50000.000000 bohr
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Wigner-Seitz cell radius = 50000.000000 bohr
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Particle Set
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------------
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Name: e
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Initializing the lattice by the global supercell
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All the species have the same mass 1.000000
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Particle set size: 4
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Particle Set
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------------
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Name: ion0
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Initializing the lattice by the global supercell
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Distinctive masses for each species
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Particle set size: 2
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Wavefunction setup:
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-------------------
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Name: psi0
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Created SPOSet builder named 'LCAOBSet' of type molecularorbital
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LCAO: SoaAtomicBasisSet<MultiQuintic,0>
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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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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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Using log grid with default values: ri = 0.000001 rf = 100.000000 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 0 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 1 0 0
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R(n,l,m,s) 10 1 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 2 0 0
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R(n,l,m,s) 13 2 0 0
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R(n,l,m,s) 14 2 0 0
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R(n,l,m,s) 15 3 0 0
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R(n,l,m,s) 16 3 0 0
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R(n,l,m,s) 17 3 0 0
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R(n,l,m,s) 18 4 0 0
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R(n,l,m,s) 19 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 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 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 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 10 cartesian gaussian orbitals for l= 3
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Adding 15 cartesian gaussian orbitals for l= 4
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Adding 15 cartesian gaussian orbitals for l= 4
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Maximum Angular Momentum = 4
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Number of Radial functors = 20
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Basis size = 105
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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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Using log grid with default values: ri = 0.000001 rf = 100.000000 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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Maximum Angular Momentum = 4
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Number of Radial functors = 15
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Basis size = 70
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Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
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Building SPOSet '' with '' basis set.
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Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
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Building SPOSet '' with '' basis set.
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Creating a determinant updet group=0 sposet=updet
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Reusing a SPO set updet
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Using DiracDeterminantBase
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Creating a determinant downdet group=1 sposet=downdet
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Reusing a SPO set downdet
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Using DiracDeterminantBase
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FermionWF = SlaterDet
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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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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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QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
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QMCHamiltonian::addOperatorType added type coulomb named IonIon
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QMCHamiltonian::addOperator ElecIon to H, physical Hamiltonian
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QMCHamiltonian::addOperatorType added type coulomb named ElecIon
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QMCHamiltonian::addOperator Flux to auxH
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QMCHamiltonian::addOperatorType added type flux named Flux
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QMCHamiltonian::add2WalkerProperty added
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5 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 = 0.6746 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 : 0 2 4
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4
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u -2.7687376971e-01 9.7192569342e-01 6.5734285202e-01
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u -4.2074838182e-03 1.1007900740e+00 -4.9157072018e-01
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d 3.8401554715e-01 2.9005521770e-01 -1.1053498510e+00
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d -7.9809711880e-01 -6.9879681911e-01 3.5867437781e+00
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ParticleSet ion0 : 0 1 2
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2
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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 3.0139242100e+00
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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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ElecIon CoulombAB source=ion0
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=========================================================
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Start VMCSingleOMP
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File Root qmc-ref_noj.s000 append = no
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=========================================================
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Adding 64 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 14
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<vmc function="put">
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qmc_counter=0 my_counter=0
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time step = 1.0000000000e-01
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blocks = 200
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steps = 30000
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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 = 64
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stepsbetweensamples = -2931
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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">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">-2931</parameter>
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<parameter name="recordconfigs" condition="int">0</parameter>
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<parameter name="recordwalkers" condition="int">-2931</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">30000</parameter>
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<parameter name="stepsbetweensamples" condition="int">-2931</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">1.0000000000e-01</parameter>
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<parameter name="time_step" condition="au">1.0000000000e-01</parameter>
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<parameter name="timestep" condition="au">1.0000000000e-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">64</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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Adding a default LocalEnergyEstimator for the MainEstimator
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CloneManager::makeClones makes 64 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: 18.10 MB, avail. heap: 16237.88 MB
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Allocated stack: 0.02 MB, avail. stack: 16237.88 MB
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==================================================
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===== Memory Usage after cloning =====
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Allocated heap: 1032.00 MB, avail. heap: 15223.98 MB
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Allocated stack: 0.02 MB, avail. stack: 15223.98 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
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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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
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===== Memory Usage after the buffer registration =====
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Allocated heap: 1032.00 MB, avail. heap: 15223.98 MB
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Allocated stack: 0.02 MB, avail. stack: 15223.98 MB
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==================================================
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Anonymous Buffer size per walker : 768 Bytes.
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MEMORY increase 0 MB VMCSingleOMP::resetRun
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