mirror of https://github.com/QMCPACK/qmcpack.git
461 lines
17 KiB
Plaintext
461 lines
17 KiB
Plaintext
Input file(s): det_He_opt.xml
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=====================================================
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QMCPACK 3.6.0
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(c) Copyright 2003- QMCPACK developers
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Please cite:
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J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
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https://doi.org/10.1088/1361-648X/aab9c3
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=====================================================
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Global options
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MPI Nodes = 1
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MPI Nodes per group = 1
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MPI Group ID = 0
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OMP 1st level threads = 1
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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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Input XML = det_He_opt.xml
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Project = det_He_opt
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date = 2019-09-26 12:54:24 CDT
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host = hshin
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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): 509
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Range of prime numbers to use as seeds over processors and threads = 3659-3671
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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: 2
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Wavefunction setup:
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-------------------
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Name: psi0
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Distance table for similar particles (A-A):
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source/target: e
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Using array-of-structure (AoS) data layout (less efficient than SoA)
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Distance computations use open boundary conditions in 3D.
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RadialJastrowBuilder adds a functor with cusp = -0.5
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Created SPOSet builder named 'MO' of type mo
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Distance table for dissimilar particles (A-B):
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source: ion0 target: e
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Using array-of-structure (AoS) data layout (less efficient than SoA)
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Distance computations use open boundary conditions in 3D.
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AO BasisSet for He
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Spherical Harmonics DO NOT contain (-1)^m factor
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Angular momentum m expanded according to Gaussian
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R(n,l,m,s) 1 0 0 0
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Expanding Ylm according to Gaussian98
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Slater Component (n,zeta,c)= 0 2 1
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Adding 1 spherical orbitals for l= 0
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Maximu Angular Momentum = 0
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Number of Radial functors = 1
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Basis size = 1
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Reuse SPOSetBuilder "MO" type MO
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Building SPOSet '' with '' basis set.
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Creating LCOrbitalSet with the Identity coefficient
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Using Identity for the LCOrbitalSet
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Reuse SPOSetBuilder "MO" type MO
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Building SPOSet '' with '' basis set.
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Creating LCOrbitalSet with the Identity coefficient
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Using Identity for the LCOrbitalSet
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Creating a determinant updet group=0 sposet=updet
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Reusing a SPO set updet
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Using DiracDeterminant
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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
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Using rank-1 Sherman-Morrison Fahy update
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FermionWF = 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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QMCHamiltonian::addOperator Coulomb to H, physical Hamiltonian
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QMCHamiltonian::addOperatorType added type coulomb named Coulomb
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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
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<init source="ion0" target="e">
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</init>
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Initialization Execution time = 0.005507 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 : 0 1 2
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2
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u 4.6333976634e-01 3.0608863347e-01 4.9310967804e-01
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d -6.7785341780e-01 5.0185440135e-01 2.4719705737e-01
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ParticleSet ion0 : 0 1
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1
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He 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 CoulombAA source/target e
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Coulomb CoulombAB source=ion0
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Loop execution max-interations = 2
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=========================================================
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Start QMCFixedSampleLinearOptimize
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File Root det_He_opt.s000 append = no
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=========================================================
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Skip QMCDriver::putQMCInfo
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Resetting Properties of the walkers 1 x 12
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Adding 1 walkers to 0 existing sets
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Total number of walkers: 1.0000000000e+00
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Total weight: 1.0000000000e+00
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=========================================================
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Start VMC
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File Root det_He_opt.s000 append = no
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=========================================================
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Using the current 1 walkers.
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Total number of walkers: 1.0000000000e+00
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Total weight: 1.0000000000e+00
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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+00
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blocks = 5
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steps = 1
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substeps = 2
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current = 0
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target samples = 5.0000000000e+00
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walkers/mpi = 1
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stepsbetweensamples = 1
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<parameter name="blocks" condition="int">5</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">5.0000000000e+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">1</parameter>
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<parameter name="recordconfigs" condition="int">0</parameter>
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<parameter name="recordwalkers" condition="int">1</parameter>
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<parameter name="rewind" condition="int">0</parameter>
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<parameter name="samples" condition="real">5.0000000000e+00</parameter>
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<parameter name="samplesperthread" condition="real">5.0000000000e+00</parameter>
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<parameter name="steps" condition="int">1</parameter>
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<parameter name="stepsbetweensamples" condition="int">1</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">2</parameter>
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<parameter name="substeps" condition="int">2</parameter>
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<parameter name="tau" condition="au">1.0000000000e+00</parameter>
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<parameter name="time_step" condition="au">1.0000000000e+00</parameter>
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<parameter name="timestep" condition="au">1.0000000000e+00</parameter>
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<parameter name="use_drift" condition="string">no</parameter>
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<parameter name="usedrift" condition="string">no</parameter>
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<parameter name="walkers" condition="int">1</parameter>
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<parameter name="warmup_steps" condition="int">1</parameter>
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<parameter name="warmupsteps" condition="int">1</parameter>
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DumpConfig==false Nothing (configurations, state) will be saved.
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Walker Samples are dumped every 1 steps.
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</vmc>
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Using QMCCostFunction::QMCCostFunction
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Using Default Cost Function: Cost = <|E-E_ff|^2>
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<optimization-report>
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<vmc stage="main" blocks="5">
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Initial partition of walkers 0 1
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Using Particle by Particle moves
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Walker moves without drift
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Total Sample Size =5
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Walker distribution on root = 0 1
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===== Memory Usage after the buffer registration =====
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Available memory on node 0, free + buffers : 26914 MB
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Memory footprint by rank 0 on node 0 : 14 MB
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==================================================
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Anonymous Buffer size per walker : 736 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 = 1
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reference energy = -3.15245
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reference variance = 4.3192e-16
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====================================================
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Execution time = 1.4246e-02
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</vmc>
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<opt stage="setup">
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<log>
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Reading configurations from h5FileRoot det_He_opt.s000
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QMCCostFunction is created with 1 threads.
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Using Nonlocal PP in Opt: no
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Number of samples loaded to each thread : 5
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VMC Eavg = -3.0577e+00
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VMC Evar = 2.3921e-02
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Total weights = 5.0000e+00
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Execution time = 1.7555e-04
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</log>
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</opt>
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<opt stage="main" walkers="5">
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<log>
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*****************************************
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Building overlap and Hamiltonian matrices
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*****************************************
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Among totally 1 optimized parameters, largest LM parameter change : 4.0057e-01 at parameter 0
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******************************************************************************
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Init Cost = -2.7495e+00 New Cost = -2.6597e+00 Delta Cost = 8.9775e-02
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******************************************************************************
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The new set of parameters is valid. Updating the trial wave function!
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*****************************************************************************
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Applying the update for shift_i = 1.0000e-02 and shift_s = 2.5000e-01
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*****************************************************************************
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Execution time = 1.5065e-02
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</log>
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<optVariables href="det_He_opt.s000.opt.xml">
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jud_b 4.2112e-01 0 1 ON 0
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</optVariables>
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Restore the number of walkers to 1, removing 0 walkers.
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</opt>
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</optimization-report>
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QMC Execution time = 1.7985e-02 secs
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Reusing QMCFixedSampleLinearOptimize
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Using QMCCostFunction::QMCCostFunction
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Using Default Cost Function: Cost = <|E-E_ff|^2>
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=========================================================
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Start QMCFixedSampleLinearOptimize
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File Root det_He_opt.s001 append = no
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=========================================================
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Skip QMCDriver::putQMCInfo
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Resetting Properties of the walkers 1 x 12
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=========================================================
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Start VMC
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File Root det_He_opt.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 12
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<vmc function="put">
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qmc_counter=1 my_counter=1
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time step = 1.0000e+00
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blocks = 5
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steps = 1
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substeps = 2
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current = 0
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target samples = 5.0000e+00
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walkers/mpi = 1
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stepsbetweensamples = 1
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<parameter name="blocks" condition="int">5</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">5.0000e+00</parameter>
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<parameter name="maxcpusecs" condition="real">3.6000e+05</parameter>
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<parameter name="record_configs" condition="int">0</parameter>
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<parameter name="record_walkers" condition="int">1</parameter>
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<parameter name="recordconfigs" condition="int">0</parameter>
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<parameter name="recordwalkers" condition="int">1</parameter>
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<parameter name="rewind" condition="int">0</parameter>
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<parameter name="samples" condition="real">5.0000e+00</parameter>
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<parameter name="samplesperthread" condition="real">5.0000e+00</parameter>
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<parameter name="steps" condition="int">1</parameter>
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<parameter name="stepsbetweensamples" condition="int">1</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">2</parameter>
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<parameter name="substeps" condition="int">2</parameter>
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<parameter name="tau" condition="au">1.0000e+00</parameter>
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<parameter name="time_step" condition="au">1.0000e+00</parameter>
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<parameter name="timestep" condition="au">1.0000e+00</parameter>
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<parameter name="use_drift" condition="string">no</parameter>
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<parameter name="usedrift" condition="string">no</parameter>
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<parameter name="walkers" condition="int">1</parameter>
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<parameter name="warmup_steps" condition="int">1</parameter>
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<parameter name="warmupsteps" condition="int">1</parameter>
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DumpConfig==false Nothing (configurations, state) will be saved.
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Walker Samples are dumped every 1 steps.
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</vmc>
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EstimatorManagerBase::add replace LocalEnergy estimator.
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EstimatorManagerBase::add replace LocalEnergy estimator.
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<optimization-report>
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<vmc stage="main" blocks="5">
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Cannot make clones again. Use existing 1 clones
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Initial partition of walkers 0 1
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Using Particle by Particle moves
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Walker moves without drift
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Total Sample Size =5
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Walker distribution on root = 0 1
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===== Memory Usage after the buffer registration =====
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Available memory on node 0, free + buffers : 26913 MB
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Memory footprint by rank 0 on node 0 : 15 MB
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==================================================
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====================================================
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SimpleFixedNodeBranch::finalize after a VMC block
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QMC counter = 1
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time step = 1
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reference energy = -3.16985
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reference variance = 5.45454e-16
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====================================================
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Execution time = 1.6388e-02
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</vmc>
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<opt stage="setup">
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<log>
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Reading configurations from h5FileRoot det_He_opt.s001
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QMCCostFunction is created with 1 threads.
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Using Nonlocal PP in Opt: no
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Number of samples loaded to each thread : 5
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VMC Eavg = -3.0508e+00
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VMC Evar = 9.4500e-03
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Total weights = 5.0000e+00
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Execution time = 1.2194e-04
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</log>
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</opt>
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<opt stage="main" walkers="5">
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<log>
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*****************************************
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Building overlap and Hamiltonian matrices
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*****************************************
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Among totally 1 optimized parameters, largest LM parameter change : 5.0577e-01 at parameter 0
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******************************************************************************
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Init Cost = -2.7448e+00 New Cost = -2.3147e+00 Delta Cost = 4.3005e-01
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******************************************************************************
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The new set of parameters is valid. Updating the trial wave function!
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*****************************************************************************
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Applying the update for shift_i = 1.0000e-02 and shift_s = 6.2500e-02
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*****************************************************************************
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Execution time = 1.6797e-02
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</log>
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<optVariables href="det_He_opt.s001.opt.xml">
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jud_b -8.4651e-02 0 1 ON 0
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</optVariables>
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Restore the number of walkers to 1, removing 0 walkers.
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</opt>
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</optimization-report>
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QMC Execution time = 1.9497e-02 secs
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=========================================================
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Start VMC
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File Root det_He_opt.s002 append = no
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=========================================================
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Using the current 1 walkers.
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Total number of walkers: 1.0000e+00
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Total weight: 1.0000e+00
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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 = 3.0000e-01
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blocks = 3
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steps = 3
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substeps = 2
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current = 0
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target samples = 0.0000e+00
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walkers/mpi = 1
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stepsbetweensamples = 12
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<parameter name="blocks" condition="int">3</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">0.0000e+00</parameter>
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<parameter name="maxcpusecs" condition="real">3.6000e+05</parameter>
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<parameter name="record_configs" condition="int">0</parameter>
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<parameter name="record_walkers" condition="int">12</parameter>
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<parameter name="recordconfigs" condition="int">0</parameter>
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<parameter name="recordwalkers" condition="int">12</parameter>
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<parameter name="rewind" condition="int">0</parameter>
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<parameter name="samples" condition="real">0.0000e+00</parameter>
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<parameter name="samplesperthread" condition="real">0.0000e+00</parameter>
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<parameter name="steps" condition="int">3</parameter>
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<parameter name="stepsbetweensamples" condition="int">12</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">2</parameter>
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<parameter name="substeps" condition="int">2</parameter>
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<parameter name="tau" condition="au">3.0000e-01</parameter>
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<parameter name="time_step" condition="au">3.0000e-01</parameter>
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<parameter name="timestep" condition="au">3.0000e-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">1</parameter>
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<parameter name="warmup_steps" condition="int">3</parameter>
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<parameter name="warmupsteps" condition="int">3</parameter>
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DumpConfig==false Nothing (configurations, state) will be saved.
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Walker Samples are dumped every 12 steps.
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</vmc>
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EstimatorManagerBase::add replace LocalEnergy estimator.
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Cannot make clones again. Use existing 1 clones
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Initial partition of walkers 0 1
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Using Particle by Particle moves
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Walker moves with drift
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Total Sample Size =0
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Walker distribution on root = 0 1
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===== Memory Usage after the buffer registration =====
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Available memory on node 0, free + buffers : 26913 MB
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Memory footprint by rank 0 on node 0 : 16 MB
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==================================================
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Anonymous Buffer size per walker : 736 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 = 2
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time step = 0.3
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reference energy = -2.99109
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reference variance = 7.11317e-16
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====================================================
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QMC Execution time = 1.0857e-02 secs
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Total Execution time = 7.6159e-02 secs
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=========================================================
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A new xml input file : det_He_opt.s002.cont.xml
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