mirror of https://github.com/QMCPACK/qmcpack.git
260 lines
10 KiB
Plaintext
260 lines
10 KiB
Plaintext
Input file(s): qmc-ref.in.xml
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=====================================================
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QMCPACK 3.9.2
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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: 8064ebfec9a8dd88748e8864013168c9aa7e05dd-dirty
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Last git commit date: Tue Apr 28 13:44:48 2020 -0500
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Last git commit subject: Merge pull request #2412 from QMCPACK/rc_392
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=====================================================
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Global options
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Total number of MPI ranks = 128
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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 = 128
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MPI ranks per node = 1
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OMP 1st level threads = 128
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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 = qmc-ref.in.xml
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Project = qmc-ref
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date = 2020-08-25 21:24:45 UTC
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host = nid02749
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Random Number
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-------------
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Offset for the random number seeds based on time: 413
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Range of prime numbers to use as seeds over processors and threads = 2857-185621
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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: 1
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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: 8
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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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Reading BasisSet from HDF5 file:../O-UHF-Triplet.h5
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<input node="atomicBasisSet" name="cc-pcvdz" expandYlm="pyscf" angular="spherical" elementType="O" normalized="no" type="Numerical" expM="0" />
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AO BasisSet for O
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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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R(n,l,m,s) 6 0 0 0
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R(n,l,m,s) 7 1 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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Adding 1 spherical orbitals
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Adding 3 spherical orbitals
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Setting cutoff radius 5.36056e+06
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Maximum Angular Momentum = 2
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Number of Radial functors = 8
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Basis size = 18
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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 with DelayedUpdate engine
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Setting delay_rank by default!
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Using rank-1 Sherman-Morrison Fahy update
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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 with DelayedUpdate engine
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Setting delay_rank by default!
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Using rank-1 Sherman-Morrison Fahy update
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Added a fermionic WaveFunctionComponent SlaterDet
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QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
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QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
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QMCHamiltonian::addOperatorType added type coulomb named ElecElec
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CoulombAA for ion0 is not created. Number of particles == 1 and nonPeriodic
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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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3 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 1 ParticleSet.
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<init source="ion0" target="e">
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</init>
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Initialization Execution time = 0.4639 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 8 particles : u(5) d(3)
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u 3.5805105668e-01 1.2738498874e+00 2.9598736260e+00
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u -3.4516470307e-01 -2.6255194705e-01 9.7135235510e-01
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u -9.6195779554e-01 -3.2158824604e-01 5.3304454552e-01
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u 1.0513600893e+00 1.8645583639e+00 8.2647665167e-01
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u -4.0333505059e-01 1.5380386945e+00 -3.4886659200e-01
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d 1.2669481503e+00 1.6409343376e+00 -8.3350320616e-01
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d -2.6816571456e+00 2.0146360928e+00 -5.1108979306e-01
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d -1.4895366316e+00 6.8386985525e-01 1.8565503426e+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 1 particles : O(1)
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O 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
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Hamiltonian h0
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Kinetic Kinetic energy
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ElecElec CoulombAB source=e
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IonElec CoulombAA source/target ion0
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=========================================================
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Start VMC
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File Root qmc-ref.s000 append = no
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=========================================================
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Resetting walkers
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Adding 128 walkers to 0 existing sets
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Total number of walkers: 1.6384000000e+04
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Total weight: 1.6384000000e+04
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Resetting Properties of the walkers 1 x 12
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<vmc function="put">
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qmc_counter=0 my_counter=0
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time step = 1.0000000000e-01
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blocks = 200
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steps = 30000
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substeps = 3
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current = 0
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target samples = 1.6000000000e+05
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walkers/mpi = 128
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stepsbetweensamples = -2931
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SpinMoves = no
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<parameter name="blocks" condition="int">200</parameter>
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<parameter name="blocks_between_recompute" condition="int">0</parameter>
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<parameter name="check_properties" condition="int">100</parameter>
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<parameter name="checkproperties" condition="int">100</parameter>
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<parameter name="current" condition="int">0</parameter>
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<parameter name="dmcwalkersperthread" condition="real">1.0000000000e+01</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">-2931</parameter>
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<parameter name="recordconfigs" condition="int">0</parameter>
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<parameter name="recordwalkers" condition="int">-2931</parameter>
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<parameter name="rewind" condition="int">0</parameter>
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<parameter name="samples" condition="real">1.6000000000e+05</parameter>
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<parameter name="samplesperthread" condition="real">1.0000000000e+01</parameter>
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<parameter name="spinmass" condition="double">1.0000000000e+00</parameter>
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<parameter name="spinmoves" condition="string">no</parameter>
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<parameter name="steps" condition="int">30000</parameter>
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<parameter name="stepsbetweensamples" condition="int">-2931</parameter>
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<parameter name="store_configs" condition="int">0</parameter>
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<parameter name="storeconfigs" condition="int">0</parameter>
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<parameter name="sub_steps" condition="int">3</parameter>
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<parameter name="substeps" condition="int">3</parameter>
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<parameter name="tau" condition="au">1.0000000000e-01</parameter>
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<parameter name="time_step" condition="au">1.0000000000e-01</parameter>
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<parameter name="timestep" condition="au">1.0000000000e-01</parameter>
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<parameter name="use_drift" condition="string">yes</parameter>
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<parameter name="usedrift" condition="string">yes</parameter>
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<parameter name="walkers" condition="int">128</parameter>
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<parameter name="warmup_steps" condition="int">50</parameter>
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<parameter name="warmupsteps" condition="int">50</parameter>
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DumpConfig==false Nothing (configurations, state) will be saved.
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</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 128 clones for W/Psi/H.
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Cloning methods for both Psi and H are used
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===== Memory Usage before cloning =====
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Available memory on node 0, free + buffers : 189302 MB
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Memory footprint by rank 0 on node 0 : 58 MB
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==================================================
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===== Memory Usage after cloning =====
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Available memory on node 0, free + buffers : 189302 MB
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Memory footprint by rank 0 on node 0 : 58 MB
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==================================================
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Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128
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Using Particle by Particle moves
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Walker moves with drift
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Total Sample Size =163840
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Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128
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===== Memory Usage after the buffer registration =====
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Available memory on node 0, free + buffers : 189185 MB
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Memory footprint by rank 0 on node 0 : 77 MB
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==================================================
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Anonymous Buffer size per walker : 4256 Bytes.
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MEMORY increase 0 MB VMC::resetRun
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====================================================
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SimpleFixedNodeBranch::finalize after a VMC block
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QMC counter = 0
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time step = 0.1
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reference energy = -74.7993
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reference variance = 16.9662
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====================================================
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QMC Execution time = 4.8162e+03 secs
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Total Execution time = 4.8163e+03 secs
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=========================================================
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A new xml input file : qmc-ref.s000.cont.xml
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Application 21533412 resources: utime ~73502637s, stime ~79663s, Rss ~85912, inblocks ~1263984, outblocks ~19456
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