mirror of https://github.com/QMCPACK/qmcpack.git
313 lines
11 KiB
Plaintext
313 lines
11 KiB
Plaintext
Rank = 0 Free Memory = 61188 MB
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Rank = 1 Free Memory = 61188 MB
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Rank = 2 Free Memory = 61188 MB
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Rank = 3 Free Memory = 61188 MB
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Rank = 4 Free Memory = 61188 MB
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Rank = 5 Free Memory = 61188 MB
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Rank = 6 Free Memory = 61188 MB
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Rank = 7 Free Memory = 61188 MB
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Rank = 8 Free Memory = 61188 MB
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Rank = 9 Free Memory = 61188 MB
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Rank = 10 Free Memory = 61188 MB
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Rank = 11 Free Memory = 61188 MB
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Rank = 12 Free Memory = 61188 MB
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Rank = 13 Free Memory = 61188 MB
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Rank = 14 Free Memory = 61188 MB
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Rank = 15 Free Memory = 61188 MB
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Input file(s): heg-NI-dmc.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-NI-dmc.xml
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Project = heg_NI_dmc
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date = 2017-09-26 16:04:16 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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Random number offset = 11 seeds = 41-109
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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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FermionWF=SlaterDet
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QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
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QMCHamiltonian::add2WalkerProperty added
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1 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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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 4.8743543152e+00 1.3220567374e+01 8.9544127235e-01
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u 6.2351166205e+00 1.3147595254e+01 3.0179561717e+00
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u 8.4442299933e-01 1.1666408865e+01 2.2616060435e+00
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u 1.7956259333e+01 1.1730483337e+01 1.5304778078e+01
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u 3.7089521139e+00 1.4837908848e+01 1.2986352047e+01
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u 1.3655726661e+01 1.7822020481e+01 1.6199809238e+01
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u 8.1350752223e+00 1.5578941597e+01 6.4543635265e+00
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d 3.4777494684e+00 5.4981122213e+00 8.9422103149e+00
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d 3.6186540956e+00 1.3537310929e+01 6.1600768358e+00
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d 1.6972707396e+01 9.3470140181e+00 9.9699780400e+00
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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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=========================================================
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Start VMCSingleOMP
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File Root heg_NI_dmc.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 10
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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 = 100
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steps = 10
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substeps = 1
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current = 0
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target samples = 1.0000000000e+02
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walkers/mpi = 1
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stepsbetweensamples = 142
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<parameter name="blocks" condition="int">100</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">7.0000000000e+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">142</parameter>
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<parameter name="recordconfigs" condition="int">0</parameter>
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<parameter name="recordwalkers" condition="int">142</parameter>
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<parameter name="rewind" condition="int">0</parameter>
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<parameter name="samples" condition="real">1.0000000000e+02</parameter>
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<parameter name="samplesperthread" condition="real">7.0000000000e+00</parameter>
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<parameter name="steps" condition="int">10</parameter>
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<parameter name="stepsbetweensamples" condition="int">142</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">100</parameter>
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<parameter name="warmupsteps" condition="int">100</parameter>
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DumpConfig==false Nothing (configurations, state) will be saved.
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Walker Samples are dumped every 142 steps.
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</vmc>
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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 =112
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Walker distribution on root = 0 1
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Anonymous Buffer size per walker : 664 in base precision, in total 5312 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 = 0.627711
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reference variance = -5.55112e-17
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====================================================
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QMC Execution time = 6.1738e-02 secs
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Creating DMCMP for the qmc driver
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=========================================================
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Start DMCOMP
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File Root heg_NI_dmc.s001 append = no
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=========================================================
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Using existing walkers
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Resetting Properties of the walkers 1 x 10
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Cannot make clones again. Use existing 1 clones
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Total number of walkers: 1.1200e+02
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Total weight: 1.1200e+02
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Creating WalkerController: target number of walkers = 100
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Using WalkerControlMPI for dynamic population control.
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START ALL OVER
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WalkerControlBase parameters
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maxCopy = 2
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Max Walkers per node 13
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Min Walkers per node 2
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QMC counter = 1
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time step = 1.2500e-01
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effective time step = 1.2500e-01
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trial energy = 6.2771e-01
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reference energy = 6.2771e-01
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Feedback = 1.0000e+00
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reference variance = -5.5511e-17
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target walkers = 100
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branching cutoff scheme classic
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branch cutoff = 2.0000e+01 3.0000e+01
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Max and mimum walkers per node= 13 2
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QMC Status (BranchMode) = 0000001101
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Initial partition of walkers on a node: 0 7
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Updates by particle-by-particle moves using fast gradient version
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DMC moves are rejected when a node crossing is detected
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SimpleFixedNodeBranch::checkParameters
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Average Energy of a population = 0.627711
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Energy Variance = -2.22045e-16
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Fluctuating population
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Persistent walkers are killed after 1 MC sweeps
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BranchInterval = 1
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Steps per block = 10
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Number of blocks = 40
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DMC Engine Initialization = 1.3452e-03 secs
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Warmup is completed after 100
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TauEff = 1.2471e-01
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TauEff/Tau = 9.9766e-01
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Etrial = 6.2771e-01
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Running average of energy = 6.2771e-01
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Variance = -3.8473e-17
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branch cutoff = 1.0000e+01 1.5000e+01
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====================================================
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SimpleFixedNodeBranch::finalize after a DMC block
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QMC counter = 1
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time step = 0.125
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effective time step = 0.12472
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trial energy = 0.627711
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reference energy = 0.627711
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reference variance = -3.84731e-17
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target walkers = 100
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branch cutoff = 10 15
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Max and mimum walkers per node= 13 2
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Feedback = 1
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QMC Status (BranchMode) = 0000001111
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====================================================
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QMC Execution time = 1.0014e-01 secs
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Total Execution time = 1.6594e-01 secs
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_pmiu_daemon(SIGCHLD): [NID 00301] [c1-0c1s11n1] [Tue Sep 26 16:04:16 2017] PE RANK 0 exit signal Segmentation fault
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[NID 00301] 2017-09-26 16:04:16 Apid 3700748: initiated application termination
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Application 3700748 exit codes: 139
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Application 3700748 resources: utime ~0s, stime ~1s, Rss ~18684, inblocks ~12933, outblocks ~29541
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