mirror of https://github.com/QMCPACK/qmcpack.git
508 lines
20 KiB
Plaintext
508 lines
20 KiB
Plaintext
Input file(s): vmc.fast.in.xml
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=====================================================
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QMCPACK 3.15.9
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(c) Copyright 2003- QMCPACK developers
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Please cite:
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J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
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https://doi.org/10.1088/1361-648X/aab9c3
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Git branch: HEAD
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Last git commit: d149ef72ed1c88087a89aae46a1f10833998eb20
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Last git commit date: Mon Jan 9 17:41:53 2023 -0600
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Last git commit subject: Move NLPP parsing at the beginning of the Hamiltonian after KE.
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=====================================================
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Global options
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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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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 : 91415 MiB
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Memory footprint by rank 0 on node 0 : 26 MiB
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=================================================
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Input XML = vmc.fast.in.xml
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Project = vmc
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date = 2024-07-11 12:55:52 CDT
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host = bora
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Random Number
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-------------
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Offset for the random number seeds from input file (mod 1024): 1
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Range of prime numbers to use as seeds over processors and threads = 5-67
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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 = 5000000000.000000 bohr
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Wigner-Seitz cell radius = 5000000000.000000 bohr
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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 1.000000
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Particle set size: 2 Groups : 2
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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 1.000000
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Particle set size: 9 Groups : 2
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Many-body wavefunction
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-------------------
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Name: psi0 Tasking: no
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WARNING !!!!!!! Deprecated input style: creating SPO set inside determinantset. Support for this usage will soon be removed. SPO sets should be built outside using sposet_collection.
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WARNING Radial orbital type cannot be determined based on the attributes of basisset line. Trying the parent element.
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LCAO: SoaAtomicBasisSet<MultiQuintic,0>
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AO BasisSet for C
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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 1 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 2 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 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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Setting cutoff radius 12.705741
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Maximum Angular Momentum = 2
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Number of Radial functors = 5
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Basis size = 14
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AO BasisSet for N
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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 1 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 2 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 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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Setting cutoff radius 10.568175
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Maximum Angular Momentum = 2
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Number of Radial functors = 5
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Basis size = 14
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Created SPOSet builder named 'LCAOBSet' of type molecularorbital
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WARNING !!!!!!! Deprecated input style: creating SPO set inside determinantset. Support for this usage will soon be removed. SPO sets should be built outside using sposet_collection.
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Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).
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Single particle orbitals (SPO)
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------------------------------
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Name: spo-up Type: LCAO Builder class name: LCAOrbitalBuilder
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WARNING !!!!!!! Deprecated input style: creating SPO set inside determinantset. Support for this usage will soon be removed. SPO sets should be built outside using sposet_collection.
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Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).
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Single particle orbitals (SPO)
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------------------------------
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Name: spo-dn Type: LCAO Builder class name: LCAOrbitalBuilder
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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: det_up Spin group: 0 SPO name: spo-up
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Setting delay_rank to default value 1
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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: det_down Spin group: 1 SPO name: spo-dn
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Setting delay_rank to default value 1
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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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Jastrow
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-------
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Name: J2 Type: Two-Body Function: Bspline
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Radial function for species: u - u
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Number of parameters: 10
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Cusp: -0.250000
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Cutoff radius: 10.000000
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Name Value Type Recompute Use Index
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---- ---------------------------- ---- --------- --- -----
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uu_0 3.376320e-01 1 1 ON 0
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uu_1 1.624732e-01 1 1 ON 1
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uu_2 4.351991e-02 1 1 ON 2
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uu_3 -4.035807e-02 1 1 ON 3
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uu_4 -9.603443e-02 1 1 ON 4
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uu_5 -1.304825e-01 1 1 ON 5
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uu_6 -1.519115e-01 1 1 ON 6
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uu_7 -1.581844e-01 1 1 ON 7
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uu_8 -1.434888e-01 1 1 ON 8
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uu_9 -8.433161e-02 1 1 ON 9
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Radial function for species: u - d
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Number of parameters: 10
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Cusp: -0.5
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Cutoff radius: 10
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Name Value Type Recompute Use Index
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---- ---------------------------- ---- --------- --- -----
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ud_0 5.214319e-01 1 1 ON 0
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ud_1 2.176056e-01 1 1 ON 1
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ud_2 5.294951e-02 1 1 ON 2
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ud_3 -5.134927e-02 1 1 ON 3
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ud_4 -1.203809e-01 1 1 ON 4
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ud_5 -1.636808e-01 1 1 ON 5
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ud_6 -1.874756e-01 1 1 ON 6
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ud_7 -1.933985e-01 1 1 ON 7
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ud_8 -1.696532e-01 1 1 ON 8
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ud_9 -1.025787e-01 1 1 ON 9
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Jastrow
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-------
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Name: J1 Type: One-Body Function: Bspline
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Radial function for element: C - e
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Number of parameters: 10
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Cusp: 0
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Cutoff radius: 10
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Name Value Type Recompute Use Index
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---- ---------------------------- ---- --------- --- -----
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eC_0 -6.838408e-01 1 1 ON 0
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eC_1 -5.121351e-01 1 1 ON 1
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eC_2 -2.169132e-01 1 1 ON 2
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eC_3 2.112267e-02 1 1 ON 3
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eC_4 1.632960e-01 1 1 ON 4
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eC_5 2.996529e-01 1 1 ON 5
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eC_6 3.618872e-01 1 1 ON 6
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eC_7 3.632020e-01 1 1 ON 7
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eC_8 1.806446e-01 1 1 ON 8
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eC_9 2.469864e-02 1 1 ON 9
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Radial function for element: N - e
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Number of parameters: 10
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Cusp: 0
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Cutoff radius: 10
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Name Value Type Recompute Use Index
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---- ---------------------------- ---- --------- --- -----
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eN_0 -1.130653e+00 1 1 ON 0
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eN_1 -8.410557e-01 1 1 ON 1
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eN_2 -3.885257e-01 1 1 ON 2
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eN_3 -2.958499e-02 1 1 ON 3
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eN_4 1.927348e-01 1 1 ON 4
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eN_5 3.788962e-01 1 1 ON 5
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eN_6 5.181950e-01 1 1 ON 6
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eN_7 6.060955e-01 1 1 ON 7
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eN_8 4.846685e-01 1 1 ON 8
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eN_9 1.689172e-01 1 1 ON 9
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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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Pseudo Potential
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----------------
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Name: PseudoPot Wavefunction : psi0
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Adding pseudopotential for C
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Linear grid ri=0 rf=10 npts = 10001
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ECPComponentBuilder::buildSemiLocalAndLocal
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WARNING Nrule was not determined from qmcpack input or pseudopotential file. Setting sensible default.
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Assuming Hartree unit
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l-local setting found in pseudopotential file and used.
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Number of angular momentum channels 2
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Maximum angular momentum channel (Lmax) 1
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Creating a Linear Grid Rmax=1.405
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Using global grid with delta = 0.001
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Making L=1 a local potential with a radial cutoff of 9.999
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Quadrature Nrule: 4
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Non-local pseudopotential parameters
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Maximum angular momentum = 0
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Number of non-local channels = 1
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l(0)=0
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Cutoff radius = 1.405
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Number of spherical integration grid points = 12
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Spherical grid and weights:
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1 0 0 0.08333333333
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-1 1.224646799e-16 0 0.08333333333
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0.4472135955 0.894427191 0 0.08333333333
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-0.4472135955 0.7236067977 0.5257311121 0.08333333333
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0.4472135955 0.2763932023 0.8506508084 0.08333333333
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-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
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0.4472135955 -0.7236067977 0.5257311121 0.08333333333
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-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
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0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
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-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
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0.4472135955 0.2763932023 -0.8506508084 0.08333333333
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-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
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Maximum cutoff radius 1.405
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Adding pseudopotential for N
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Linear grid ri=0 rf=10 npts = 10001
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ECPComponentBuilder::buildSemiLocalAndLocal
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WARNING Nrule was not determined from qmcpack input or pseudopotential file. Setting sensible default.
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Assuming Hartree unit
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l-local setting found in pseudopotential file and used.
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Number of angular momentum channels 2
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Maximum angular momentum channel (Lmax) 1
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Creating a Linear Grid Rmax=1.325
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Using global grid with delta = 0.001
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Making L=1 a local potential with a radial cutoff of 9.999
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Quadrature Nrule: 4
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Non-local pseudopotential parameters
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Maximum angular momentum = 0
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Number of non-local channels = 1
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l(0)=0
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Cutoff radius = 1.325
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Number of spherical integration grid points = 12
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Spherical grid and weights:
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1 0 0 0.08333333333
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-1 1.224646799e-16 0 0.08333333333
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0.4472135955 0.894427191 0 0.08333333333
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-0.4472135955 0.7236067977 0.5257311121 0.08333333333
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0.4472135955 0.2763932023 0.8506508084 0.08333333333
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-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
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0.4472135955 -0.7236067977 0.5257311121 0.08333333333
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-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
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0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
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-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
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0.4472135955 0.2763932023 -0.8506508084 0.08333333333
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-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
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Maximum cutoff radius 1.325
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QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
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Using NonLocalECP potential
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Maximum grid on a sphere for NonLocalECPotential: 12
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QMCHamiltonian::addOperator NonLocalECP 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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QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
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QMCHamiltonian::addOperatorType added type coulomb named IonIon
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HamFac forceBase mode acforce
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Adding Assaraf-Caffarel total force.
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ACForce is using the fast force algorithm
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ACForce is not using space warp
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QMCHamiltonian::addOperator ac to auxH
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QMCHamiltonian::addOperatorType added type Force named ac
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QMCHamiltonian::add2WalkerProperty added
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29 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 0 ParticleSets.
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Initialization Execution time = 0.06092 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 9 particles : u(5) d(4)
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u -5.5936725000e-01 -2.6942464000e-01 1.4459603000e-01
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u 1.9146719000e-01 1.4028798300e+00 6.3931251000e-01
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u 1.1480591500e+00 -5.2057335000e-01 3.4962110700e+00
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u 2.8293870000e-01 -1.0273952000e-01 1.7070210000e-02
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u 6.0626935000e-01 -2.5538121000e-01 1.7575074000e+00
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d -4.7405939000e-01 5.9523171000e-01 -5.9778601000e-01
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d 3.1506610000e-02 -2.7343474000e-01 5.6279442000e-01
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d -1.3264802500e+00 9.7022600000e-03 2.2694424200e+00
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d 2.4294428600e+00 6.4884151000e-01 1.8750528800e+00
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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 2 particles : C(1) N(1)
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C 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
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N 0.0000000000e+00 0.0000000000e+00 2.0786985865e+00
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Distance table for similar particles (A-A):
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source/target: ion0
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Using structure-of-arrays (SoA) data layout
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Distance computations use open boundary conditions in 3D.
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Hamiltonian h0
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Kinetic Kinetic energy
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LocalECP LocalECPotential: ion0
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NonLocalECP NonLocalECPotential: ion0
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ElecElec CoulombAB source=e
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IonIon CoulombAA source/target ion0
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=========================================================
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Start VMC
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File Root vmc.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: 1.6000000000e+01
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Total weight: 1.6000000000e+01
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Resetting Properties of the walkers 1 x 38
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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 = 5
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steps = 1
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substeps = 5
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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 = 6
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<parameter name="blocks">5</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">6</parameter>
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<parameter name="recordconfigs">0</parameter>
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<parameter name="recordwalkers">6</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">1</parameter>
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<parameter name="stepsbetweensamples">6</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">5</parameter>
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<parameter name="substeps">5</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">yes</parameter>
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<parameter name="usedrift">yes</parameter>
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<parameter name="walkers">16</parameter>
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<parameter name="warmup_steps">10</parameter>
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<parameter name="warmupsteps">10</parameter>
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DumpConfig==true Configurations are dumped to config.h5 with a period of 5 blocks
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Walker Samples are dumped every 6 steps.
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</vmc>
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Set drift_modifier UNR parameter a = 1.0000000000e+00
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Adding a default LocalEnergyEstimator for the MainEstimator
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CloneManager::makeClones makes 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 : 91371 MiB
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Memory footprint by rank 0 on node 0 : 35 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 : 91363 MiB
|
|
Memory footprint by rank 0 on node 0 : 43 MiB
|
|
========================================================
|
|
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 with drift
|
|
Total Sample Size =0
|
|
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
|
Using Locality Approximation
|
|
========================================================================
|
|
--- Memory usage report : Memory Usage after the buffer registration ---
|
|
========================================================================
|
|
Available memory on node 0, free + buffers : 91358 MiB
|
|
Memory footprint by rank 0 on node 0 : 48 MiB
|
|
========================================================================
|
|
Anonymous Buffer size per walker : 20192 Bytes.
|
|
MEMORY increase 0 MB VMC::resetRun
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 0
|
|
time step = 0.5
|
|
reference energy = -15.3675
|
|
reference variance = 0.532558
|
|
====================================================
|
|
QMC Execution time = 5.5031e-02 secs
|
|
Total Execution time = 5.5811e-02 secs
|
|
|
|
=========================================================
|
|
A new xml input file : vmc.s000.cont.xml
|
|
|
|
Use --enable-timers=<value> command line option to increase or decrease level of timing information
|
|
Stack timer profile
|
|
Timer Inclusive_time Exclusive_time Calls Time_per_call
|
|
Total 0.1169 0.0000 1 0.116867037
|
|
Startup 0.0611 0.0611 1 0.061052146
|
|
VMC 0.0558 0.0558 1 0.055783932
|
|
|
|
QMCPACK execution completed successfully
|