mirror of https://github.com/QMCPACK/qmcpack.git
355 lines
12 KiB
Plaintext
355 lines
12 KiB
Plaintext
Input file(s): qmc_ref-SD-H_Ground.in.xml
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=====================================================
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QMCPACK 3.16.9
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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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=====================================================
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Global options
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Built without MPI. Running in serial or with OMP threads.
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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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CPU only build
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Real build. QMC_COMPLEX=OFF
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Timer build option is enabled. Current timer level is coarse
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=================================================
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--- Memory usage report : when QMCPACK starts ---
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=================================================
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Available memory on node 0, free + buffers : 49549 MiB
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Memory footprint by rank 0 on node 0 : 16 MiB
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=================================================
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Input XML = qmc_ref-SD-H_Ground.in.xml
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Project = qmc_ref-SD-H_Ground
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date = 2023-06-01 16:53:42 CDT
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host = c364566l
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Random Number
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-------------
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Offset for the random number seeds based on time: 870
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Range of prime numbers to use as seeds over processors and threads = 6779-6907
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Particle Set
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------------
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Name: ion0 Offload : no
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All the species have the same mass 1
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Particle set size: 1 Groups : 1
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Particle Set
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------------
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Name: e Offload : no
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All the species have the same mass 1
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Particle set size: 3 Groups : 3
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Many-body wavefunction
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-------------------
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Name: psi0 Tasking: no
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Single particle orbitals (SPO) collection
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-----------------------------------------
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Name: PositronOrbital Type input: MolecularOrbital
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LCAO: SoaAtomicBasisSet<MultiQuintic,1>
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Reading BasisSet from HDF5 file:positron_H_wpos.h5
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<input node="atomicBasisSet" name="H" expandYlm="natural" angular="spherical" elementType="H" normalized="no" type="Numerical" expM="1" />
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AO BasisSet for H
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Spherical Harmonics contain (-1)^m factor
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Angular momentum m expanded as -l, ... ,l
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Grid is created by the input parameters 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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Expanding Ylm as -l,-l+1,...,l-1,l
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Adding 1 spherical orbitals
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Adding 1 spherical orbitals
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Adding 1 spherical orbitals
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Adding 1 spherical orbitals
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Adding 1 spherical orbitals
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Setting cutoff radius 37910.2
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Maximum Angular Momentum = 0
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Number of Radial functors = 5
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Basis size = 5
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Created SPOSet builder named 'PositronOrbital' of type molecularorbital
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Single particle orbitals (SPO)
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------------------------------
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Name: spo2 Type: LCAO Builder class name: LCAOrbitalBuilder
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Using cusp correction.
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Cusp correction file spo2.cuspInfo.xml exits.
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Reading cusp info from : spo2.cuspInfo.xml
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Found precomputed cusp data for spo set: spo2
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Single particle orbitals (SPO) collection
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-----------------------------------------
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Name: ElectronOrbital Type input: MolecularOrbital
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LCAO: SoaAtomicBasisSet<MultiQuintic,1>
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Reading BasisSet from HDF5 file:electron_H_wpos.h5
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<input node="atomicBasisSet" name="H" expandYlm="natural" angular="spherical" elementType="H" normalized="no" type="Numerical" expM="1" />
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AO BasisSet for H
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Spherical Harmonics contain (-1)^m factor
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Angular momentum m expanded as -l, ... ,l
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Grid is created by the input parameters 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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Expanding Ylm as -l,-l+1,...,l-1,l
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Adding 1 spherical orbitals
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Adding 1 spherical orbitals
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Adding 1 spherical orbitals
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Adding 1 spherical orbitals
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Adding 1 spherical orbitals
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Setting cutoff radius 37910.2
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Maximum Angular Momentum = 0
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Number of Radial functors = 5
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Basis size = 5
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Created SPOSet builder named 'ElectronOrbital' of type molecularorbital
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Single particle orbitals (SPO)
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------------------------------
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Name: spo0 Type: LCAO Builder class name: LCAOrbitalBuilder
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Using cusp correction.
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Cusp correction file spo0.cuspInfo.xml exits.
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Reading cusp info from : spo0.cuspInfo.xml
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Found precomputed cusp data for spo set: spo0
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Single Slater determinant
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-------------------------
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Determinant
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-----------
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Name: updet Spin group: 0 SPO name: spo0
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Using rank-1 Sherman-Morrison Fahy update (SM1)
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Running on CPU.
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Determinant
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-----------
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Name: ddet Spin group: 1 SPO name: spo0
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Using rank-1 Sherman-Morrison Fahy update (SM1)
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Running on CPU.
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Determinant
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-----------
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Name: pdet Spin group: 2 SPO name: spo2
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Using rank-1 Sherman-Morrison Fahy update (SM1)
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Running on CPU.
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Added a fermionic WaveFunctionComponent SlaterDet
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Adding psi0 TrialWaveFunction to the pool
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Hamiltonian and observables
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---------------------------
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Name: h0
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QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
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Coulomb Potential
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-----------------
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Name: ElecElec Type: AA PBC: no
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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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Coulomb Potential
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-----------------
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Name: IonIon Type: AA PBC: no
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CoulombAA for ion0 is not created. Number of particles == 1 and nonPeriodic
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Coulomb Potential
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-----------------
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Name: IonElec Type: AB PBC: no
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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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3 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 1 ParticleSet.
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<init source="ion0" target="e">
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</init>
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Initialization Execution time = 0.03502 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 3 particles : ue(1) de(1) up(1)
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ue -1.1186928961e+00 1.9433735871e+00 -9.5557634803e-01
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de 1.8912633219e-01 1.1511584066e+00 -4.2657892126e-01
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up 1.6459111016e-02 -1.3854259771e+00 -1.2263270927e-01
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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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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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ParticleSet 'ion0' contains 1 particles : H(1)
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H 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
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Hamiltonian h0
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Kinetic Kinetic energy
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ElecElec CoulombAB source=e
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IonElec CoulombAA source/target ion0
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=========================================================
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Start VMC
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File Root qmc_ref-SD-H_Ground.s000 append = no
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=========================================================
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Resetting walkers
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Adding 16 walkers to 0 existing sets
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Total number of walkers: 0.0000000000e+00
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Total weight: 0.0000000000e+00
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Resetting Properties of the walkers 1 x 12
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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-01
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blocks = 10000
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steps = 2000
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substeps = 8
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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 = 20002000
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<parameter name="blocks">10000</parameter>
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<parameter name="blocks_between_recompute">10</parameter>
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<parameter name="check_properties">100</parameter>
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<parameter name="checkproperties">100</parameter>
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<parameter name="current">0</parameter>
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<parameter name="dmcwalkersperthread">0.0000000000e+00</parameter>
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<parameter name="max_seconds">360000</parameter>
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<parameter name="maxcpusecs">360000</parameter>
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<parameter name="record_configs">0</parameter>
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<parameter name="record_walkers">20002000</parameter>
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<parameter name="recordconfigs">0</parameter>
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<parameter name="recordwalkers">20002000</parameter>
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<parameter name="samples">0.0000000000e+00</parameter>
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<parameter name="samplesperthread">0.0000000000e+00</parameter>
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<parameter name="spinmass">1.0000000000e+00</parameter>
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<parameter name="steps">2000</parameter>
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<parameter name="stepsbetweensamples">20002000</parameter>
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<parameter name="store_configs">0</parameter>
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<parameter name="storeconfigs">0</parameter>
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<parameter name="sub_steps">8</parameter>
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<parameter name="substeps">8</parameter>
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<parameter name="tau">5.0000000000e-01</parameter>
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<parameter name="time_step">5.0000000000e-01</parameter>
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<parameter name="timestep">5.0000000000e-01</parameter>
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<parameter name="use_drift">no</parameter>
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<parameter name="usedrift">no</parameter>
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<parameter name="walkers">16</parameter>
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<parameter name="warmup_steps">100</parameter>
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<parameter name="warmupsteps">100</parameter>
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DumpConfig==false Nothing (configurations, state) will be saved.
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Walker Samples are dumped every 20002000 steps.
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</vmc>
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Set drift_modifier UNR parameter a = 1.0000000000e+00
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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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=========================================================
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--- Memory usage report : Memory Usage before cloning ---
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=========================================================
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Available memory on node 0, free + buffers : 49546 MiB
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Memory footprint by rank 0 on node 0 : 26 MiB
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=========================================================
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========================================================
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--- Memory usage report : Memory Usage after cloning ---
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========================================================
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Available memory on node 0, free + buffers : 49546 MiB
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Memory footprint by rank 0 on node 0 : 26 MiB
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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 without 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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========================================================================
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--- Memory usage report : Memory Usage after the buffer registration ---
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========================================================================
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Available memory on node 0, free + buffers : 49546 MiB
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Memory footprint by rank 0 on node 0 : 26 MiB
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========================================================================
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Anonymous Buffer size per walker : 17440 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 = 0.5
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reference energy = -0.666108
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reference variance = 0.23778
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====================================================
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QMC Execution time = 6.1600e+02 secs
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Total Execution time = 6.1600e+02 secs
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=========================================================
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A new xml input file : qmc_ref-SD-H_Ground.s000.cont.xml
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Use --enable-timers=<value> command line option to increase or decrease level of timing information
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Stack timer profile
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Timer Inclusive_time Exclusive_time Calls Time_per_call
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Total 616.0356 0.0000 1 616.035628070
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Startup 0.0350 0.0350 1 0.035026961
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VMC 616.0006 616.0006 1 616.000561037
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QMCPACK execution completed successfully
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