mirror of https://github.com/QMCPACK/qmcpack.git
336 lines
12 KiB
Plaintext
336 lines
12 KiB
Plaintext
Rank = 0 Free Memory = 61189 MB
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Rank = 1 Free Memory = 61189 MB
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Rank = 2 Free Memory = 61189 MB
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Rank = 3 Free Memory = 61189 MB
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Rank = 4 Free Memory = 61189 MB
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Rank = 5 Free Memory = 61189 MB
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Rank = 6 Free Memory = 61189 MB
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Rank = 7 Free Memory = 61189 MB
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Rank = 8 Free Memory = 61189 MB
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Rank = 9 Free Memory = 61189 MB
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Rank = 10 Free Memory = 61189 MB
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Rank = 11 Free Memory = 61189 MB
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Rank = 12 Free Memory = 61189 MB
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Rank = 13 Free Memory = 61189 MB
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Rank = 14 Free Memory = 61189 MB
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Rank = 15 Free Memory = 61189 MB
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Input file(s): heg-SJB.xml
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=====================================================
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QMCPACK 3.1.1
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(c) Copyright 2003- QMCPACK developers
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=====================================================
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Global options
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async_swap=0 : using blocking send/recv for walker swaps
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MPI Nodes = 16
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MPI Nodes per group = 16
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MPI Group ID = 0
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OMP_NUM_THREADS = 1
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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 = heg-SJB.xml
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Project = heg_SJB
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date = 2017-09-26 16:38:54 EDT
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host = nid00301
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hamiltonian has MPC. Will read density if it is found.
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Offset for the random number seeds based on time 734
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Random number offset = 734 seeds = 5573-5711
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Create Global SuperCell
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3D HEG system
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rs = 5
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number of up particles = 7
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number of dn particles = 7
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filled kshells = 1
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lattice constant = 19.4256 bohr
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Simulation cell radius = 9.712825
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Wigner-Seitz radius = 9.712825
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<unitcell>
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<parameter name="lattice">
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19.4256496894 0.0000000000 0.0000000000
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0.0000000000 19.4256496894 0.0000000000
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0.0000000000 0.0000000000 19.4256496894
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</parameter>
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<parameter name="bconds"> p p p </parameter>
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<note>
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Volume (A^3) = 7330.3828583762
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Reciprocal vectors without 2*pi.
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g_1 = 0.0514783297 0.0000000000 0.0000000000
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g_2 = 0.0000000000 0.0514783297 0.0000000000
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g_3 = 0.0000000000 0.0000000000 0.0514783297
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Metric tensor in real-space.
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h_1 = 377.3558658564 0.0000000000 0.0000000000
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h_2 = 0.0000000000 377.3558658564 0.0000000000
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h_3 = 0.0000000000 0.0000000000 377.3558658564
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Metric tensor in g-space.
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h_1 = 0.1046185343 0.0000000000 0.0000000000
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h_2 = 0.0000000000 0.1046185343 0.0000000000
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h_3 = 0.0000000000 0.0000000000 0.1046185343
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</note>
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<note>
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Long-range breakup parameters:
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rc*kc = 6.0000000000; rc = 1000000.0000000000; kc = 0.0000000000
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</note>
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</unitcell>
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Creating e particleset
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Initializing the lattice of e by the global supercell
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All the species have the same mass 1.0000000000
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Particles are grouped. Safe to use groups
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Long-range breakup parameters:
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rc*kc = 6.0000000000; rc = 9.7128248447; kc = 0.6177399568
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WignerSeitzRadius = 9.7128248447
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SimulationCellRadius = 9.7128248447
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Long-range breakup parameters:
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rc*kc = 6.0000000000; rc = 9.7128248447; kc = 0.6177399568
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WignerSeitzRadius = 9.7128248447
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SimulationCellRadius = 9.7128248447
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---------------------------------------
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<unitcell>
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<parameter name="lattice">
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19.4256496894 0.0000000000 0.0000000000
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0.0000000000 19.4256496894 0.0000000000
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0.0000000000 0.0000000000 19.4256496894
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</parameter>
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<parameter name="bconds"> p p p </parameter>
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<note>
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Volume (A^3) = 7330.3828583762
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Reciprocal vectors without 2*pi.
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g_1 = 0.0514783297 0.0000000000 0.0000000000
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g_2 = 0.0000000000 0.0514783297 0.0000000000
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g_3 = 0.0000000000 0.0000000000 0.0514783297
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Metric tensor in real-space.
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h_1 = 377.3558658564 0.0000000000 0.0000000000
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h_2 = 0.0000000000 377.3558658564 0.0000000000
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h_3 = 0.0000000000 0.0000000000 377.3558658564
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Metric tensor in g-space.
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h_1 = 0.1046185343 0.0000000000 0.0000000000
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h_2 = 0.0000000000 0.1046185343 0.0000000000
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h_3 = 0.0000000000 0.0000000000 0.1046185343
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</note>
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<note>
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Long-range breakup parameters:
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rc*kc = 6.0000000000; rc = 9.7128248447; kc = 0.6177399568
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</note>
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</unitcell>
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---------------------------------------
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Creating Structure Factor for periodic systems 0.6177399568
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KContainer initialised with cutoff 0.6177399568
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# of K-shell = 4
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# of K points = 26
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e
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Adding WavefunctionFactory for psi0
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List of kpoints (half-sphere)
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0 0.0000000000 0.0000000000 0.3234478850 -0.1046185343
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1 0.0000000000 0.3234478850 0.0000000000 -0.1046185343
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2 0.3234478850 0.0000000000 0.0000000000 -0.1046185343
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Creating Backflow transformation in ElectronGasOrbitalBuilder::put(xmlNodePtr cur).
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Copying a particle set e to e1 groups=2
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Distance table for AA: source/target = e
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PBC=bulk Orthorhombic=yes Using SymmetricDTD<T,DIM,PPPO> 9
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Using bounding box/reduced coordinates with
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... ParticleSet::addTable Create Table #0 e_e
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Adding electron-electron backflow.
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... ParticleSet::addTable Reuse Table #0 e_e
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Using BsplineFunctor type.
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Adding radial component for species: u u 0 0
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Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 9.7128248447.
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size = 5 parameters
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cusp = 0.0000000000
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rcut = 9.7128248447
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Parameter Name Value
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eeuu_0 0.0106298993 1 1 ON 0
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eeuu_1 0.0617367437 1 1 ON 1
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eeuu_2 0.0824605133 1 1 ON 2
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eeuu_3 0.0199315718 1 1 ON 3
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eeuu_4 0.0284214571 1 1 ON 4
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Adding radial component for species: u d 0 1
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Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 9.7128248447.
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size = 5 parameters
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cusp = 0.0000000000
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rcut = 9.7128248447
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Parameter Name Value
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eeud_0 0.5824836964 1 1 ON 0
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eeud_1 0.2722107090 1 1 ON 1
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eeud_2 0.1644887754 1 1 ON 2
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eeud_3 0.0750802261 1 1 ON 3
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eeud_4 0.0388781831 1 1 ON 4
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... ParticleSet::addTable Reuse Table #0 e_e
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... ParticleSet::addTable Reuse Table #0 e_e
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FermionWF=SlaterDet
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BsplineJastrowBuilder adds a functor with cusp = -0.2500000000
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Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 9.7128248447.
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size = 5 parameters
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cusp = -0.2500000000
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rcut = 9.7128248447
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Parameter Name Value
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uu_0 1.0707116050 1 1 ON 0
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uu_1 0.8007940734 1 1 ON 1
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uu_2 0.5536996638 1 1 ON 2
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uu_3 0.2534227771 1 1 ON 3
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uu_4 0.1367602245 1 1 ON 4
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BsplineJastrowBuilder adds a functor with cusp = -0.5000000000
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Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 9.7128248447.
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size = 5 parameters
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cusp = -0.5000000000
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rcut = 9.7128248447
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Parameter Name Value
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ud_0 1.8410494090 1 1 ON 0
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ud_1 1.1563504100 1 1 ON 1
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ud_2 0.6935822234 1 1 ON 2
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ud_3 0.3482003193 1 1 ON 3
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ud_4 0.1525416364 1 1 ON 4
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QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
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... ParticleSet::addTable Reuse Table #0 e_e
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... ParticleSet::addTable Reuse Table #0 e_e
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Creating CoulombHandler with the optimal breakup.
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KContainer initialised with cutoff 9.7034365506
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# of K-shell = 752
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# of K points = 112930
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NUMBER OF OPT_BREAK KVECS = -884272395
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finding kc: 0.6177399568 , -1.0000000000
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LRBreakp parameter Kc =0.6177399568
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Continuum approximation in k = [9.7034365506,617.7399568021)
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LR Breakup chi^2 = 0.0000000135
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PBCAA self-interaction term -1.3581515357
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PBCAA total constant -2.6075623142
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Maximum K shell 3
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Number of k vectors 26
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Fixed Coulomb potential for e
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e-e Madelung Const. =-0.0666581690
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Vtot =0.0000000000
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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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PairCorrEstimator report
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num_species = 2
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Volume = 7330.3828583762
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Dmax = 9.7128250000
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NumBins = 200
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Delta = 0.0485641250
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DeltaInv = 20.5913315642
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end PairCorrEstimator report
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QMCHamiltonian::addOperator gr to auxH
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QMCHamiltonian::addOperatorType added type gofr named gr
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QMCHamiltonian::add2WalkerProperty added
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2 to P::PropertyList
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600 to P::Collectables
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starting Index of the observables in P::PropertyList = 9
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Hamiltonian disables VirtualMoves
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ParticleSetPool::randomize
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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 7 14
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14
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u 1.4663507723e+01 2.9277763184e+00 1.8645866224e+01
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u 5.9951000542e+00 1.1027275361e+00 2.2357386695e+00
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u 1.2916706935e+01 8.0121852747e+00 2.0121246723e+00
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u 2.7546288925e+00 1.5686932885e+01 1.9045071059e+01
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u 1.7740362529e+01 1.2836416844e+01 4.7854892062e+00
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u 1.3849266312e+01 1.2300987990e+01 2.1981952740e+00
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u 1.2792998739e+01 6.0832607056e+00 1.8317118611e+01
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d 6.4160461475e-01 1.8246525010e+01 9.6783151934e+00
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d 1.8454580028e+01 1.3448838972e+01 1.5057016575e+01
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d 1.1426519170e+01 5.5846086222e+00 6.3891631503e-01
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(... and 4 more particle positions ...)
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Hamiltonian h0
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Kinetic Kinetic energy
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ElecElec CoulombPBCAA potential: e_e
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=========================================================
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Start VMCSingleOMP
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File Root heg_SJB.s000 append = no
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=========================================================
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Adding 1 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 11
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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+00
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blocks = 800
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steps = 4000
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substeps = 1
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current = 0
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target samples = 0.0000000000e+00
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walkers/mpi = 1
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stepsbetweensamples = 3204000
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<parameter name="blocks" condition="int">800</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">3204000</parameter>
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<parameter name="recordconfigs" condition="int">0</parameter>
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<parameter name="recordwalkers" condition="int">3204000</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">4000</parameter>
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<parameter name="stepsbetweensamples" condition="int">3204000</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">1</parameter>
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<parameter name="substeps" condition="int">1</parameter>
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<parameter name="tau" condition="au">5.0000000000e+00</parameter>
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<parameter name="time_step" condition="au">5.0000000000e+00</parameter>
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<parameter name="timestep" condition="au">5.0000000000e+00</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">1</parameter>
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<parameter name="warmup_steps" condition="int">0</parameter>
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<parameter name="warmupsteps" condition="int">0</parameter>
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DumpConfig==false Nothing (configurations, state) will be saved.
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Walker Samples are dumped every 3204000 steps.
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</vmc>
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Adding a default LocalEnergyEstimator for the MainEstimator
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Using CollectablesEstimator for collectables, e.g. sk, gofr, density
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Initial partition of walkers 0 1
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PbyP moves with drift, using VMCUpdatePbyPWithDriftFast
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Total Sample Size =0
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Walker distribution on root = 0 1
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Anonymous Buffer size per walker : 7903 in base precision, in total 63224 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 = 5
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reference energy = -1.08219
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reference variance = 0.0210543
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====================================================
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QMC Execution time = 1.6615e+03 secs
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Total Execution time = 1.6615e+03 secs
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_pmiu_daemon(SIGCHLD): [NID 00301] [c1-0c1s11n1] [Tue Sep 26 17:06:37 2017] PE RANK 0 exit signal Segmentation fault
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[NID 00301] 2017-09-26 17:06:37 Apid 3700780: initiated application termination
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Application 3700780 exit codes: 139
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Application 3700780 resources: utime ~1659s, stime ~2s, Rss ~32964, inblocks ~12993, outblocks ~148800
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