mirror of https://github.com/QMCPACK/qmcpack.git
555 lines
18 KiB
Plaintext
555 lines
18 KiB
Plaintext
Input file(s): vmc_short-ref.in.qmc.xml
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=====================================================
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QMCPACK 3.5.0
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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: CuspCorrection_SOA
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Last git commit: 50ec4acb7ac39d2c9381752892965522b15d3328-dirty
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Last git commit date: Wed Nov 28 17:37:18 2018 -0600
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Last git commit subject: Merge branch CuspCorrection_SOA of https://github.com/anbenali/qmcpack into CuspCorrection_SOA
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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 1st level threads = 16
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OMP nested threading disabled or only 1 thread on the 2nd level
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Precision used in this calculation, see definitions in the manual:
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Base precision = double
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Full precision = double
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Structure-of-arrays (SoA) optimization enabled
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Input XML = vmc_short-ref.in.qmc.xml
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Project = vmc_short-ref
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date = 2018-11-29 12:00:13 CST
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host = abenali
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Random Number
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-------------
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Offset for the random number seeds based on time: 301
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Range of prime numbers to use as seeds over processors and threads = 1999-2113
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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: 3
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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: 14
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Wavefunction setup:
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-------------------
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Name: psi0
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LCAO: SoaAtomicBasisSet<MultiQuintic,1>
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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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Reading BasisSet from HDF5 file:../CHN.h5
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<input node="atomicBasisSet" name="cc-pvtz" expandYlm="pyscf" angular="spherical" elementType="N" normalized="no" type="Numerical" expM="0" />
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AO BasisSet for N
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Spherical Harmonics contain (-1)^m factor
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Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
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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 as L=1 as (1,-1,0) and L>1 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 3 spherical orbitals
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Adding 3 spherical orbitals
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Adding 3 spherical orbitals
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Adding 5 spherical orbitals
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Adding 5 spherical orbitals
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Adding 7 spherical orbitals
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Maximum Angular Momentum = 3
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Number of Radial functors = 10
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Basis size = 30
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<input node="atomicBasisSet" name="cc-pvtz" expandYlm="pyscf" angular="spherical" elementType="H" normalized="no" type="Numerical" expM="0" />
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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, with the exception of L=1 (1,-1,0)
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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 1 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 2 0 0
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Expanding Ylm as L=1 as (1,-1,0) and L>1 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 3 spherical orbitals
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Adding 3 spherical orbitals
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Adding 5 spherical orbitals
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Maximum Angular Momentum = 2
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Number of Radial functors = 6
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Basis size = 14
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<input node="atomicBasisSet" name="cc-pvtz" expandYlm="pyscf" angular="spherical" elementType="C" normalized="no" type="Numerical" expM="0" />
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AO BasisSet for C
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Spherical Harmonics contain (-1)^m factor
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Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
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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 as L=1 as (1,-1,0) and L>1 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 3 spherical orbitals
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Adding 3 spherical orbitals
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Adding 3 spherical orbitals
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Adding 5 spherical orbitals
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Adding 5 spherical orbitals
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Adding 7 spherical orbitals
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Maximum Angular Momentum = 3
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Number of Radial functors = 10
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Basis size = 30
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Created SPOSet builder named 'LCAOBSet' of type molecularorbital
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Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
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Building SPOSet '' with '' basis set.
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Reading cusp info from : updet.cuspInfo.xml
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Found precomputed cusp data for spo set: updet
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Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
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Building SPOSet '' with '' basis set.
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Reading cusp info from : downdet.cuspInfo.xml
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Found precomputed cusp data for spo set: downdet
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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 DiracDeterminant
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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 DiracDeterminant
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FermionWF = SlaterDet
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RadialJastrowBuilder adds a functor with cusp = -0.25
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size = 10 parameters
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cusp = -0.25
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rcut = 10
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Parameter Name Value
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uu_0 0.294122 1 1 ON 0
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uu_1 0.117147 1 1 ON 1
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uu_2 0.0425278 1 1 ON 2
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uu_3 -0.0103775 1 1 ON 3
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uu_4 -0.0535495 1 1 ON 4
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uu_5 -0.0949254 1 1 ON 5
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uu_6 -0.108115 1 1 ON 6
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uu_7 -0.13442 1 1 ON 7
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uu_8 -0.121105 1 1 ON 8
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uu_9 -0.0581075 1 1 ON 9
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RadialJastrowBuilder adds a functor with cusp = -0.5
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size = 10 parameters
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cusp = -0.5
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rcut = 10
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Parameter Name Value
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ud_0 0.511521 1 1 ON 0
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ud_1 0.159726 1 1 ON 1
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ud_2 0.0128303 1 1 ON 2
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ud_3 -0.0386679 1 1 ON 3
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ud_4 -0.0855933 1 1 ON 4
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ud_5 -0.120836 1 1 ON 5
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ud_6 -0.128153 1 1 ON 6
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ud_7 -0.117775 1 1 ON 7
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ud_8 -0.0993797 1 1 ON 8
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ud_9 -0.056155 1 1 ON 9
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size = 10 parameters
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cusp = 0
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rcut = 10
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Parameter Name Value
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eC_0 -1.2931 1 1 ON 0
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eC_1 -0.852096 1 1 ON 1
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eC_2 -0.0947643 1 1 ON 2
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eC_3 0.169954 1 1 ON 3
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eC_4 0.402257 1 1 ON 4
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eC_5 0.588348 1 1 ON 5
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eC_6 0.778071 1 1 ON 6
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eC_7 0.437126 1 1 ON 7
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eC_8 -0.00597941 1 1 ON 8
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eC_9 -0.110744 1 1 ON 9
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size = 10 parameters
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cusp = 0
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rcut = 10
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Parameter Name Value
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eN_0 -1.80613 1 1 ON 0
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eN_1 -1.29857 1 1 ON 1
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eN_2 -0.189213 1 1 ON 2
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eN_3 0.0870198 1 1 ON 3
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eN_4 0.407962 1 1 ON 4
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eN_5 0.644644 1 1 ON 5
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eN_6 0.776403 1 1 ON 6
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eN_7 0.681531 1 1 ON 7
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eN_8 0.379093 1 1 ON 8
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eN_9 0.205927 1 1 ON 9
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size = 10 parameters
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cusp = 0
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rcut = 10
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Parameter Name Value
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eH_0 -0.0542919 1 1 ON 0
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eH_1 -0.0348315 1 1 ON 1
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eH_2 0.0249613 1 1 ON 2
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eH_3 0.019115 1 1 ON 3
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eH_4 0.0437609 1 1 ON 4
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eH_5 0.0645989 1 1 ON 5
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eH_6 0.0803605 1 1 ON 6
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eH_7 0.026873 1 1 ON 7
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eH_8 -0.0902004 1 1 ON 8
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eH_9 0.0276161 1 1 ON 9
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Parameter Name Value
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uuC_0 0.000677588 1 1 ON 0
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uuC_1 0.00153235 1 1 ON 1
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uuC_2 -0.000978886 1 1 ON 2
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uuC_3 -0.0029819 1 1 ON 3
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uuC_4 -0.000545289 1 1 ON 4
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uuC_5 0.000140735 1 1 ON 5
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uuC_6 -0.00142483 1 1 ON 6
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uuC_7 -0.00909782 1 1 ON 7
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uuC_8 -0.00763617 1 1 ON 8
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uuC_9 0.00454399 1 1 ON 9
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uuC_10 -0.00173875 1 1 ON 10
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uuC_11 0.0186327 1 1 ON 11
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uuC_12 -0.00116924 1 1 ON 12
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uuC_13 -0.000280529 1 1 ON 13
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uuC_14 -0.00273776 1 1 ON 14
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uuC_15 0.000872374 1 1 ON 15
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uuC_16 -0.0153747 1 1 ON 16
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uuC_17 0.00846949 1 1 ON 17
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uuC_18 -0.0292129 1 1 ON 18
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uuC_19 0.00957814 1 1 ON 19
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uuC_20 0.00668103 1 1 ON 20
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uuC_21 0.00578375 1 1 ON 21
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uuC_22 -0.00292108 1 1 ON 22
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uuC_23 -0.00125586 1 1 ON 23
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uuC_24 -0.00187425 1 1 ON 24
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uuC_25 0.00093083 1 1 ON 25
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Parameter Name Value
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udC_0 -0.00213485 1 1 ON 0
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udC_1 -0.00324973 1 1 ON 1
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udC_2 0.0057959 1 1 ON 2
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udC_3 -0.00059201 1 1 ON 3
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udC_4 -0.00231864 1 1 ON 4
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udC_5 -0.000132765 1 1 ON 5
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udC_6 -0.00749961 1 1 ON 6
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udC_7 0.00636906 1 1 ON 7
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udC_8 0.000265073 1 1 ON 8
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udC_9 0.0103581 1 1 ON 9
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udC_10 0.0015501 1 1 ON 10
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udC_11 -0.00333302 1 1 ON 11
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udC_12 -0.00132809 1 1 ON 12
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udC_13 -0.0120484 1 1 ON 13
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udC_14 -0.00316586 1 1 ON 14
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udC_15 0.00100023 1 1 ON 15
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udC_16 -0.0124559 1 1 ON 16
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udC_17 -0.0192135 1 1 ON 17
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udC_18 0.00469718 1 1 ON 18
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udC_19 0.00305445 1 1 ON 19
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udC_20 0.0150836 1 1 ON 20
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udC_21 0.000497054 1 1 ON 21
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udC_22 -0.00151651 1 1 ON 22
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udC_23 -0.00808983 1 1 ON 23
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udC_24 0.00069455 1 1 ON 24
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udC_25 0.000380144 1 1 ON 25
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Parameter Name Value
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uuN_0 -0.000393885 1 1 ON 0
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uuN_1 0.000695833 1 1 ON 1
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uuN_2 -0.000315028 1 1 ON 2
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uuN_3 -0.00141963 1 1 ON 3
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uuN_4 0.00130177 1 1 ON 4
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uuN_5 0.000290447 1 1 ON 5
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uuN_6 -0.00377681 1 1 ON 6
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uuN_7 -0.000308751 1 1 ON 7
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uuN_8 -0.011243 1 1 ON 8
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uuN_9 0.00677477 1 1 ON 9
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uuN_10 0.00154558 1 1 ON 10
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uuN_11 0.00701299 1 1 ON 11
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uuN_12 0.00574368 1 1 ON 12
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uuN_13 -0.00721961 1 1 ON 13
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uuN_14 -0.00659356 1 1 ON 14
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uuN_15 0.000141529 1 1 ON 15
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uuN_16 -0.0171953 1 1 ON 16
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uuN_17 -0.0120621 1 1 ON 17
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uuN_18 -0.000215978 1 1 ON 18
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uuN_19 -0.00333692 1 1 ON 19
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uuN_20 0.0138678 1 1 ON 20
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uuN_21 -0.00132763 1 1 ON 21
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uuN_22 0.000955522 1 1 ON 22
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uuN_23 -0.00635131 1 1 ON 23
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uuN_24 0.00231395 1 1 ON 24
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uuN_25 -0.000888624 1 1 ON 25
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Parameter Name Value
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udN_0 -0.000946511 1 1 ON 0
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udN_1 -0.00454476 1 1 ON 1
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udN_2 0.00514598 1 1 ON 2
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udN_3 0.0027488 1 1 ON 3
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udN_4 0.0022955 1 1 ON 4
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udN_5 0.000179077 1 1 ON 5
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udN_6 -0.0119742 1 1 ON 6
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udN_7 0.00734562 1 1 ON 7
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udN_8 -0.000638575 1 1 ON 8
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udN_9 0.0124129 1 1 ON 9
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udN_10 0.00896198 1 1 ON 10
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udN_11 -0.0216152 1 1 ON 11
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udN_12 0.00372252 1 1 ON 12
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udN_13 -0.0176373 1 1 ON 13
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udN_14 -0.00595904 1 1 ON 14
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udN_15 0.000787382 1 1 ON 15
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udN_16 -0.00733595 1 1 ON 16
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udN_17 -0.0455151 1 1 ON 17
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udN_18 0.0520066 1 1 ON 18
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udN_19 -0.00921574 1 1 ON 19
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udN_20 0.0147837 1 1 ON 20
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udN_21 -0.0100763 1 1 ON 21
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udN_22 0.00201888 1 1 ON 22
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udN_23 -0.00800138 1 1 ON 23
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udN_24 0.00442516 1 1 ON 24
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udN_25 -0.000996511 1 1 ON 25
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Parameter Name Value
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uuH_0 -5.7566e-05 1 1 ON 0
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uuH_1 -0.00349249 1 1 ON 1
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uuH_2 -0.00507382 1 1 ON 2
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uuH_3 -0.000113401 1 1 ON 3
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uuH_4 -9.89321e-05 1 1 ON 4
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uuH_5 -0.00074409 1 1 ON 5
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uuH_6 -0.00382063 1 1 ON 6
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uuH_7 -0.0493286 1 1 ON 7
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uuH_8 -0.00178664 1 1 ON 8
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uuH_9 0.0178134 1 1 ON 9
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uuH_10 -0.000772208 1 1 ON 10
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uuH_11 0.0207463 1 1 ON 11
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uuH_12 -0.00913569 1 1 ON 12
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uuH_13 -0.0103909 1 1 ON 13
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uuH_14 -0.0060034 1 1 ON 14
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uuH_15 0.00265376 1 1 ON 15
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uuH_16 -0.00663554 1 1 ON 16
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uuH_17 -0.0241936 1 1 ON 17
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uuH_18 0.0320411 1 1 ON 18
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uuH_19 -0.000993535 1 1 ON 19
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uuH_20 -0.00265649 1 1 ON 20
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uuH_21 -0.00953439 1 1 ON 21
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uuH_22 0.00218342 1 1 ON 22
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uuH_23 0.00703077 1 1 ON 23
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uuH_24 0.00175959 1 1 ON 24
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uuH_25 -0.000952265 1 1 ON 25
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Parameter Name Value
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udH_0 -0.0113349 1 1 ON 0
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udH_1 0.00114214 1 1 ON 1
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udH_2 0.0091271 1 1 ON 2
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udH_3 -0.00367696 1 1 ON 3
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udH_4 -0.00671023 1 1 ON 4
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udH_5 0.000202593 1 1 ON 5
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udH_6 0.00108353 1 1 ON 6
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udH_7 0.0113617 1 1 ON 7
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udH_8 -0.00950669 1 1 ON 8
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udH_9 0.0179134 1 1 ON 9
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udH_10 -0.00606138 1 1 ON 10
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udH_11 0.0126071 1 1 ON 11
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udH_12 -0.00206712 1 1 ON 12
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udH_13 -0.0292216 1 1 ON 13
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udH_14 -0.0104908 1 1 ON 14
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udH_15 0.00253402 1 1 ON 15
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udH_16 -0.0457085 1 1 ON 16
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udH_17 -0.0395685 1 1 ON 17
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udH_18 0.00797582 1 1 ON 18
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udH_19 0.00823624 1 1 ON 19
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udH_20 0.0532575 1 1 ON 20
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udH_21 -0.0107385 1 1 ON 21
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udH_22 -0.00115107 1 1 ON 22
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udH_23 -0.0340411 1 1 ON 23
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udH_24 0.013211 1 1 ON 24
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udH_25 -0.00202791 1 1 ON 25
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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 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
|
|
ParticleSetPool::randomize
|
|
<init source="ion0" target="e">
|
|
</init>
|
|
Initialization Execution time = 0.2698 secs
|
|
=========================================================
|
|
Summary of QMC systems
|
|
=========================================================
|
|
ParticleSetPool has:
|
|
|
|
ParticleSet e : 0 7 14
|
|
|
|
14
|
|
|
|
u 2.4287783890e+00 -5.9482455738e-01 -4.2884736715e-01
|
|
u 1.1357686169e+00 -3.9558929227e-01 1.9231306194e-01
|
|
u 2.0329433376e+00 -8.5572511792e-01 -4.4496763316e-01
|
|
u 5.1659633685e-02 -7.2359819454e-01 2.8737966235e-01
|
|
u 2.1110681233e-01 -7.3885230494e-01 -1.6283760431e-01
|
|
u -3.6481528599e-01 -7.4220264678e-01 -6.6155070642e-01
|
|
u -3.1431168974e-01 4.7536027361e-01 3.9494785526e-01
|
|
d 1.4521533007e+00 -7.3220278235e-01 -5.1918664470e-01
|
|
d 2.3867945314e+00 -6.2153418332e-01 -4.6469832710e-01
|
|
d 2.5777653782e+00 1.6743250737e-01 -8.0589622294e-02
|
|
(... and 4 more particle positions ...)
|
|
|
|
ParticleSet ion0 : 0 1 2 3
|
|
|
|
3
|
|
|
|
C 1.8347707842e+00 -1.4380775084e-01 -1.2169881020e-01
|
|
N -3.3187723932e-01 -1.4380836170e-01 -1.2169813853e-01
|
|
H 3.8512674839e+00 -1.4380836170e-01 -1.2169813853e-01
|
|
|
|
Hamiltonian h0
|
|
Kinetic Kinetic energy
|
|
ElecElec CoulombAA source/target e
|
|
|
|
IonIon CoulombAA source/target ion0
|
|
|
|
IonElec CoulombAB source=ion0
|
|
|
|
|
|
=========================================================
|
|
Start VMCSingleOMP
|
|
File Root vmc_short-ref.s000 append = no
|
|
=========================================================
|
|
Adding 16 walkers to 0 existing sets
|
|
Total number of walkers: 1.6000000000e+01
|
|
Total weight: 1.6000000000e+01
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
<vmc function="put">
|
|
qmc_counter=0 my_counter=0
|
|
time step = 5.0000000000e-01
|
|
blocks = 200
|
|
steps = 50
|
|
substeps = 5
|
|
current = 0
|
|
target samples = 1.6000000000e+05
|
|
walkers/mpi = 16
|
|
|
|
stepsbetweensamples = 1
|
|
<parameter name="blocks" condition="int">200</parameter>
|
|
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
|
<parameter name="check_properties" condition="int">100</parameter>
|
|
<parameter name="checkproperties" condition="int">100</parameter>
|
|
<parameter name="current" condition="int">0</parameter>
|
|
<parameter name="dmcwalkersperthread" condition="real">1.0000000000e+04</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">1</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">1</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">1.6000000000e+05</parameter>
|
|
<parameter name="samplesperthread" condition="real">1.0000000000e+04</parameter>
|
|
<parameter name="steps" condition="int">50</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">1</parameter>
|
|
<parameter name="store_configs" condition="int">0</parameter>
|
|
<parameter name="storeconfigs" condition="int">0</parameter>
|
|
<parameter name="sub_steps" condition="int">5</parameter>
|
|
<parameter name="substeps" condition="int">5</parameter>
|
|
<parameter name="tau" condition="au">5.0000000000e-01</parameter>
|
|
<parameter name="time_step" condition="au">5.0000000000e-01</parameter>
|
|
<parameter name="timestep" condition="au">5.0000000000e-01</parameter>
|
|
<parameter name="use_drift" condition="string">no</parameter>
|
|
<parameter name="usedrift" condition="string">no</parameter>
|
|
<parameter name="walkers" condition="int">16</parameter>
|
|
<parameter name="warmup_steps" condition="int">20</parameter>
|
|
<parameter name="warmupsteps" condition="int">20</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 1 steps.
|
|
</vmc>
|
|
CloneManager::makeClones makes 16 clones for W/Psi/H.
|
|
Cloning methods for both Psi and H are used
|
|
===== Memory Usage before cloning =====
|
|
Available memory on node 0, free + buffers : 21663 MB
|
|
Memory footprint by rank 0 on node 0 : 47 MB
|
|
==================================================
|
|
===== Memory Usage after cloning =====
|
|
Available memory on node 0, free + buffers : 21659 MB
|
|
Memory footprint by rank 0 on node 0 : 51 MB
|
|
==================================================
|
|
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
|
|
Using Particle by Particle moves
|
|
Walker moves without drift
|
|
Total Sample Size =160000
|
|
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
===== Memory Usage after the buffer registration =====
|
|
Available memory on node 0, free + buffers : 21658 MB
|
|
Memory footprint by rank 0 on node 0 : 52 MB
|
|
==================================================
|
|
Anonymous Buffer size per walker : 6976 Bytes.
|
|
MEMORY increase 0 MB VMCSingleOMP::resetRun
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 0
|
|
time step = 0.5
|
|
reference energy = -93.4243
|
|
reference variance = 0.926296
|
|
====================================================
|
|
QMC Execution time = 4.8512e+01 secs
|
|
Total Execution time = 4.8522e+01 secs
|
|
|
|
=========================================================
|
|
A new xml input file : vmc_short-ref.s000.cont.xml
|