mirror of https://github.com/QMCPACK/qmcpack.git
317 lines
11 KiB
Plaintext
317 lines
11 KiB
Plaintext
Input file(s): vmc_long_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-dirty
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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 = 1
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MPI Nodes per group = 1
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MPI Group ID = 0
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OMP_NUM_THREADS = 16
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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 = vmc_long_noj.in.xml
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Project = vmc_long_noj
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date = 2018-07-05 12:57:20 CDT
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host = beboplogin2
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Random Number
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-------------
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Offset for the random number seeds based on time: 0
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Range of prime numbers to use as seeds over processors and threads = 3-61
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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 = 0.0548 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 -1.2764429951e-01 1.0786768198e+00 -5.2303108332e-01
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u 1.1865860969e+00 1.4443538095e-01 1.5668477401e-01
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d -3.2702253335e-02 -2.0933875752e-01 -1.1868050009e+00
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d -4.6087073765e-01 8.7889681620e-01 3.6984216991e+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 vmc_long_noj.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 14
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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 = 30000
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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 = 6030000
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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">6030000</parameter>
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<parameter name="recordconfigs" condition="int">0</parameter>
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<parameter name="recordwalkers" condition="int">6030000</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">30000</parameter>
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<parameter name="stepsbetweensamples" condition="int">6030000</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 6030000 steps.
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</vmc>
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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 : 119401 MB
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Memory footprint by rank 0 on node 0 : 62 MB
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==================================================
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===== Memory Usage after cloning =====
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Available memory on node 0, free + buffers : 119394 MB
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Memory footprint by rank 0 on node 0 : 68 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 : 119378 MB
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Memory footprint by rank 0 on node 0 : 85 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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====================================================
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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 = -7.78328
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reference variance = 0.894547
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====================================================
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QMC Execution time = 3.1217e+02 secs
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Total Execution time = 3.1217e+02 secs
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=========================================================
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A new xml input file : vmc_long_noj.s000.cont.xml
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