mirror of https://github.com/QMCPACK/qmcpack.git
2372 lines
101 KiB
Plaintext
2372 lines
101 KiB
Plaintext
Input file(s): batched-hybrid_ref.xml
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=====================================================
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QMCPACK 3.14.9
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(c) Copyright 2003- QMCPACK developers
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Please cite:
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J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
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https://doi.org/10.1088/1361-648X/aab9c3
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Git branch: part_two_param_filter
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Last git commit: fb1d696324be11967ee4a07c887cbe1c6dc64bbd-dirty
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Last git commit date: Thu Aug 11 15:09:14 2022 -0700
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Last git commit subject: Add ifdef to unit test for build cases without LMYEngine
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=====================================================
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Global options
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Total number of MPI ranks = 1
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Number of MPI groups = 1
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MPI group ID = 0
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Number of ranks in group = 1
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MPI ranks per node = 1
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OMP 1st level threads = 16
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OMP nested threading disabled or only 1 thread on the 2nd level
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Precision used in this calculation, see definitions in the manual:
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Base precision = double
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Full precision = double
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CPU only build
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Timer build option is enabled. Current timer level is coarse
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=================================================
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--- Memory usage report : when QMCPACK starts ---
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=================================================
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Available memory on node 0, free + buffers : 86677 MiB
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Memory footprint by rank 0 on node 0 : 45 MiB
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=================================================
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Input XML = batched-hybrid_ref.xml
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Project = hybrid_ref
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date = 2022-08-12 09:47:32 PDT
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host = n0266.lr6
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Random Number
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-------------
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Offset for the random number seeds based on time: 36
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Range of prime numbers to use as seeds over processors and threads = 163-251
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Particle Set
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------------
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Name: e Offload : no
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All the species have the same mass 1
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Particle set size: 4 Groups : 2
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Particle Set
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------------
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Name: ion0 Offload : no
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All the species have the same mass 1
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Particle set size: 4 Groups : 1
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Many-body wavefunction
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-------------------
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Name: psi0 Tasking: no
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WARNING !!!!!!! Deprecated input style: creating SPO set inside determinantset. Support for this usage will soon be removed. SPO sets should be built outside using sposet_collection.
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WARNING Radial orbital type cannot be determined based on the attributes of basisset line. Trying the parent element.
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LCAO: SoaAtomicBasisSet<MultiQuintic,0>
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AO BasisSet for H
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Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
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Using log grid with default values: ri = 1e-06 rf = 100 npts = 1001
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R(n,l,m,s) 0 0 0 0
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Expanding Ylm (angular function) according to Gamess using cartesian gaussians
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Adding 1 cartesian gaussian orbitals for l= 0
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Setting cutoff radius 8.62979
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Maximum Angular Momentum = 0
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Number of Radial functors = 1
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Basis size = 1
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Created SPOSet builder named 'LCAOBSet' of type molecularorbital
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WARNING !!!!!!! Deprecated input style: creating SPO set inside determinantset. Support for this usage will soon be removed. SPO sets should be built outside using sposet_collection.
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Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).
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Single particle orbitals (SPO)
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------------------------------
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Name: spo-up Type: LCAO Builder class name: LCAOrbitalBuilder
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WARNING !!!!!!! Deprecated input style: creating SPO set inside determinantset. Support for this usage will soon be removed. SPO sets should be built outside using sposet_collection.
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Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).
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Single particle orbitals (SPO)
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------------------------------
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Name: spo-dn Type: LCAO Builder class name: LCAOrbitalBuilder
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Multi Slater determinants
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-------------------------
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Using Bryan's table method.
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Using the table method with precomputing. Faster
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Found determinant list.
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Reading CSFs.
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Found 2 terms in the MSD expansion.
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Norm of ci vector (sum of ci^2): 0.638005
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Norm of qchem ci vector (sum of qchem_ci^2): 0.990143
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Found 2 unique group0 determinants.
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Found 2 unique group1 determinants.
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max CI coeff at det number 0 with value 0.605818
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Number of terms in pairs array: 1
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Number of terms in pairs array: 1
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CI coefficients are optimizable.
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Added a fermionic WaveFunctionComponent MultiSlaterDetTableMethod
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Jastrow
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-------
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Name: J2 Type: Two-Body Function: Bspline
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Radial function for species: u - u
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Number of parameters: 10
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Cusp: -0.25
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Cutoff radius: 10
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Name Value Type Recompute Use Index
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---- ---------------------------- ---- --------- --- -----
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uu_0 5.680176e-01 1 1 ON 0
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uu_1 3.699138e-01 1 1 ON 1
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uu_2 2.108829e-01 1 1 ON 2
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uu_3 9.267632e-02 1 1 ON 3
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uu_4 5.276940e-03 1 1 ON 4
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uu_5 -3.330962e-02 1 1 ON 5
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uu_6 -2.484192e-02 1 1 ON 6
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uu_7 8.603361e-03 1 1 ON 7
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uu_8 3.763565e-02 1 1 ON 8
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uu_9 2.979626e-02 1 1 ON 9
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Radial function for species: u - d
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Number of parameters: 10
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Cusp: -0.5
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Cutoff radius: 10
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Name Value Type Recompute Use Index
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---- ---------------------------- ---- --------- --- -----
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ud_0 9.168016e-01 1 1 ON 0
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ud_1 5.756625e-01 1 1 ON 1
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ud_2 3.465443e-01 1 1 ON 2
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ud_3 1.896617e-01 1 1 ON 3
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ud_4 8.747532e-02 1 1 ON 4
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ud_5 3.482162e-02 1 1 ON 5
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ud_6 3.708930e-02 1 1 ON 6
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ud_7 6.355172e-02 1 1 ON 7
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ud_8 7.720516e-02 1 1 ON 8
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ud_9 5.828843e-02 1 1 ON 9
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Jastrow
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-------
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Name: J1 Type: One-Body Function: Bspline
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Radial function for element: H - e
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Number of parameters: 10
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Cusp: 1
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Cutoff radius: 5
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Name Value Type Recompute Use Index
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---- ---------------------------- ---- --------- --- -----
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eH_0 1.539994e-02 1 1 ON 0
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eH_1 2.935596e-02 1 1 ON 1
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eH_2 -1.133046e-01 1 1 ON 2
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eH_3 -9.452275e-02 1 1 ON 3
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eH_4 -1.063167e-01 1 1 ON 4
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eH_5 -7.820047e-02 1 1 ON 5
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eH_6 -3.640043e-02 1 1 ON 6
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eH_7 -6.827574e-03 1 1 ON 7
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eH_8 8.345458e-03 1 1 ON 8
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eH_9 4.849582e-03 1 1 ON 9
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Adding psi0 TrialWaveFunction to the pool
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QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
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Hamiltonian and observables
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---------------------------
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Name: h0
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Coulomb Potential
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-----------------
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Name: ElecElec Type: AA PBC: no
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QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
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QMCHamiltonian::addOperatorType added type coulomb named ElecElec
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Coulomb Potential
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-----------------
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Name: IonElec Type: AB PBC: no
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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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Coulomb Potential
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-----------------
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Name: IonIon Type: AA PBC: no
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QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
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QMCHamiltonian::addOperatorType added type coulomb named IonIon
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QMCHamiltonian::add2WalkerProperty added
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4 to P::PropertyList
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0 to P::Collectables
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starting Index of the observables in P::PropertyList = 9
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ParticleSetPool::randomize 0 ParticleSets.
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Initialization Execution time = 0.03583 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 4 particles : u(2) d(2)
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u 1.0958951042e+00 5.1427708436e-01 -1.4428370103e+00
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u 6.0611124208e-01 -1.7216487456e-01 -7.7962973208e-01
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d -6.4575975825e-01 9.9108864642e-01 1.8564835946e-01
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d -7.5318592612e-02 2.7134132518e-01 -1.1765509155e+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 4 particles : H(4)
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H 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
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H 1.8897259877e+00 0.0000000000e+00 0.0000000000e+00
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H 0.0000000000e+00 0.0000000000e+00 2.8345889816e+00
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H 0.0000000000e+00 0.0000000000e+00 5.6691779632e+00
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Distance table for similar particles (A-A):
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source/target: ion0
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Using structure-of-arrays (SoA) data layout
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Distance computations use open boundary conditions in 3D.
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Hamiltonian h0
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KineticKinetic energy
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ElecElecCoulombAB source=e
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IonElecCoulombAA source/target ion0
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IonIonCoulombAA source/target ion0
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Loop execution max-interations = 9
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========================================
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Reading WFOpt driver XML input section
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========================================
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Random walking with drift
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Adding a default LocalEnergyEstimator for the MainEstimator
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EstimatorManager setup for this section:
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Main Estimator: LocalEnergy
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=========================================================
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Start QMCLinearOptimizeBatched
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File Root hybrid_ref.s000
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=========================================================
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HybridEngine saved MinMethod descent num_updates = 6
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HybridEngine saved MinMethod adaptive num_updates = 3
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<estimator> nodes not contained in <estimators>...</estimators> is a deprecated input xml idiom
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Random walking with drift
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EstimatorManager setup for this section:
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Main Estimator: LocalEnergy
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=========================================================
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Start VMCBatched
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File Root hybrid_ref.s000
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=========================================================
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==============================================================
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--- Memory usage report : VMCBatched before initialization ---
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==============================================================
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Available memory on node 0, free + buffers : 86676 MiB
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Memory footprint by rank 0 on node 0 : 49 MiB
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==============================================================
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VMCBatched Driver running with
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total_walkers = 16
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walkers_per_rank = [16]
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num_crowds = 16
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on rank 0, walkers_per_crowd = [1(x16)]
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VMCBatched Driver collecting samples, samples per rank = 32000
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total samples = 32000
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Using QMCCostFunctionBatched::QMCCostFunctionBatched
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Using Default Cost Function: Cost = <|E-E_ff|^2>
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Doing hybrid run
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This is methodName: descent
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entering engine_start function
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<optimization-report>
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===================================================================
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--- Memory usage report : VMCBatched after initialLogEvaluation ---
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===================================================================
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Available memory on node 0, free + buffers : 86654 MiB
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Memory footprint by rank 0 on node 0 : 70 MiB
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===================================================================
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Warm-up is completed!
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=====================================================
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--- Memory usage report : VMCBatched after Warmup ---
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=====================================================
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Available memory on node 0, free + buffers : 86654 MiB
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Memory footprint by rank 0 on node 0 : 70 MiB
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=====================================================
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====================================================
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End of a VMC block
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QMC counter = 0
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time step = 0.05
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reference energy = -1.84998
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reference variance = 0.431039
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====================================================
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=============================================
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--- Memory usage report : VMCBatched ends ---
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=============================================
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Available memory on node 0, free + buffers : 86649 MiB
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Memory footprint by rank 0 on node 0 : 75 MiB
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=============================================
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Execution time = 3.7652e+00
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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
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Using Nonlocal PP in Opt: no
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VMC Eavg = -1.8500e+00
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VMC Evar = 4.3104e-01
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Total weights = 3.2000e+04
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Energy Average: -1.850032825e+00
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Energy Variance: 4.310902713e-01
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Weight Total: 3.200000000e+04
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Energy Standard Deviation: 6.565746502e-01
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Energy Standard Error: 3.670363875e-03
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Norm of gradient vector is: 9.395756488e-01
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Execution time = 9.6134e-01
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</log>
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</opt>
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<opt stage="main" walkers="32000">
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<log>
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This is num_params_: 31
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Number of Parameters: 31
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Descent Number: 0
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Finalization Descent Num (should be zero if not on last section): 0
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Parameter Type step sizes: TJF_2Body_eta=1.0000e-02 TJF_1Body_eta=1.0000e-02 F_eta=1.0000e-03 CI_eta=1.0000e-02 Orb_eta=1.0000e-03
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Using RMSprop
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Execution time = 4.7267e+00
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</log>
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<optVariables href="hybrid_ref.s000.opt.xml">
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CSFcoeff_1 -5.145546e-01 3 1 ON 0
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uu_0 5.680033e-01 1 1 ON 1
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uu_1 3.701539e-01 1 1 ON 2
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uu_2 2.120348e-01 1 1 ON 3
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uu_3 9.341751e-02 1 1 ON 4
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uu_4 6.402903e-03 1 1 ON 5
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uu_5 -3.392381e-02 1 1 ON 6
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uu_6 -2.561524e-02 1 1 ON 7
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uu_7 7.783056e-03 1 1 ON 8
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uu_8 3.711511e-02 1 1 ON 9
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uu_9 2.932277e-02 1 1 ON 10
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ud_0 9.168679e-01 1 1 ON 11
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ud_1 5.764444e-01 1 1 ON 12
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ud_2 3.471098e-01 1 1 ON 13
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ud_3 1.908503e-01 1 1 ON 14
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ud_4 8.809504e-02 1 1 ON 15
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ud_5 3.485953e-02 1 1 ON 16
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ud_6 3.643819e-02 1 1 ON 17
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ud_7 6.210355e-02 1 1 ON 18
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ud_8 7.650378e-02 1 1 ON 19
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ud_9 5.799470e-02 1 1 ON 20
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eH_0 1.468658e-02 1 1 ON 21
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eH_1 3.146028e-02 1 1 ON 22
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eH_2 -1.107579e-01 1 1 ON 23
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eH_3 -9.708088e-02 1 1 ON 24
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eH_4 -1.063899e-01 1 1 ON 25
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eH_5 -7.764690e-02 1 1 ON 26
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eH_6 -3.821623e-02 1 1 ON 27
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eH_7 -2.587325e-03 1 1 ON 28
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eH_8 9.528438e-03 1 1 ON 29
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eH_9 4.916683e-03 1 1 ON 30
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</optVariables>
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</opt>
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</optimization-report>
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Finished a hybrid step
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QMC Execution time = 4.733 secs
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=========================================================
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Start QMCLinearOptimizeBatched
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File Root hybrid_ref.s001
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=========================================================
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<estimator> nodes not contained in <estimators>...</estimators> is a deprecated input xml idiom
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Random walking with drift
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EstimatorManager setup for this section:
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Main Estimator: LocalEnergy
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=========================================================
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Start VMCBatched
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File Root hybrid_ref.s001
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=========================================================
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==============================================================
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--- Memory usage report : VMCBatched before initialization ---
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==============================================================
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Available memory on node 0, free + buffers : 86612 MiB
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Memory footprint by rank 0 on node 0 : 111 MiB
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==============================================================
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VMCBatched Driver running with
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total_walkers = 16
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walkers_per_rank = [16]
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num_crowds = 16
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on rank 0, walkers_per_crowd = [1(x16)]
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VMCBatched Driver collecting samples, samples per rank = 32000
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total samples = 32000
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Using QMCCostFunctionBatched::QMCCostFunctionBatched
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Using Default Cost Function: Cost = <|E-E_ff|^2>
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Doing hybrid run
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This is methodName: descent
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entering engine_start function
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<optimization-report>
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===================================================================
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--- Memory usage report : VMCBatched after initialLogEvaluation ---
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===================================================================
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Available memory on node 0, free + buffers : 86630 MiB
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Memory footprint by rank 0 on node 0 : 111 MiB
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===================================================================
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Warm-up is completed!
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=====================================================
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--- Memory usage report : VMCBatched after Warmup ---
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=====================================================
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Available memory on node 0, free + buffers : 86630 MiB
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Memory footprint by rank 0 on node 0 : 111 MiB
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=====================================================
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====================================================
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End of a VMC block
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QMC counter = 1
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time step = 0.05
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reference energy = -2.05083
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reference variance = 0.183159
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====================================================
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=============================================
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--- Memory usage report : VMCBatched ends ---
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=============================================
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Available memory on node 0, free + buffers : 86630 MiB
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Memory footprint by rank 0 on node 0 : 111 MiB
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=============================================
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Execution time = 3.7846e+00
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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
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Using Nonlocal PP in Opt: no
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VMC Eavg = -2.0508e+00
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VMC Evar = 1.8316e-01
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Total weights = 3.2000e+04
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Energy Average: -2.050829065e+00
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Energy Variance: 1.831643361e-01
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Weight Total: 3.200000000e+04
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Energy Standard Deviation: 4.279770275e-01
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Energy Standard Error: 2.392464316e-03
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Norm of gradient vector is: 5.540895026e-01
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Execution time = 9.5449e-01
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</log>
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</opt>
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<opt stage="main" walkers="32000">
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<log>
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Number of Parameters: 31
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Descent Number: 1
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Finalization Descent Num (should be zero if not on last section): 0
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Parameter Type step sizes: TJF_2Body_eta=1.0000e-02 TJF_1Body_eta=1.0000e-02 F_eta=1.0000e-03 CI_eta=1.0000e-02 Orb_eta=1.0000e-03
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Using RMSprop
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Execution time = 4.7392e+00
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</log>
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<optVariables href="hybrid_ref.s001.opt.xml">
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CSFcoeff_1 -5.100703e-01 3 1 ON 0
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uu_0 5.866993e-01 1 1 ON 1
|
|
uu_1 3.799694e-01 1 1 ON 2
|
|
uu_2 2.130188e-01 1 1 ON 3
|
|
uu_3 1.072280e-01 1 1 ON 4
|
|
uu_4 7.293428e-03 1 1 ON 5
|
|
uu_5 -4.149739e-02 1 1 ON 6
|
|
uu_6 -3.369164e-02 1 1 ON 7
|
|
uu_7 8.755095e-03 1 1 ON 8
|
|
uu_8 2.973021e-02 1 1 ON 9
|
|
uu_9 2.555703e-02 1 1 ON 10
|
|
ud_0 9.315211e-01 1 1 ON 11
|
|
ud_1 5.742105e-01 1 1 ON 12
|
|
ud_2 3.306161e-01 1 1 ON 13
|
|
ud_3 1.996733e-01 1 1 ON 14
|
|
ud_4 1.048058e-01 1 1 ON 15
|
|
ud_5 -1.463278e-03 1 1 ON 16
|
|
ud_6 3.827116e-02 1 1 ON 17
|
|
ud_7 5.824414e-02 1 1 ON 18
|
|
ud_8 8.853435e-02 1 1 ON 19
|
|
ud_9 4.750458e-02 1 1 ON 20
|
|
eH_0 1.582415e-02 1 1 ON 21
|
|
eH_1 3.869001e-02 1 1 ON 22
|
|
eH_2 -1.088528e-01 1 1 ON 23
|
|
eH_3 -1.031910e-01 1 1 ON 24
|
|
eH_4 -1.426916e-01 1 1 ON 25
|
|
eH_5 -8.938705e-02 1 1 ON 26
|
|
eH_6 -2.367777e-02 1 1 ON 27
|
|
eH_7 2.300231e-04 1 1 ON 28
|
|
eH_8 1.259154e-02 1 1 ON 29
|
|
eH_9 -3.155034e-02 1 1 ON 30
|
|
</optVariables>
|
|
</opt>
|
|
</optimization-report>
|
|
Finished a hybrid step
|
|
QMC Execution time = 4.775 secs
|
|
|
|
=========================================================
|
|
Start QMCLinearOptimizeBatched
|
|
File Root hybrid_ref.s002
|
|
=========================================================
|
|
<estimator> nodes not contained in <estimators>...</estimators> is a deprecated input xml idiom
|
|
Random walking with drift
|
|
EstimatorManager setup for this section:
|
|
Main Estimator: LocalEnergy
|
|
|
|
=========================================================
|
|
Start VMCBatched
|
|
File Root hybrid_ref.s002
|
|
=========================================================
|
|
==============================================================
|
|
--- Memory usage report : VMCBatched before initialization ---
|
|
==============================================================
|
|
Available memory on node 0, free + buffers : 86611 MiB
|
|
Memory footprint by rank 0 on node 0 : 115 MiB
|
|
==============================================================
|
|
VMCBatched Driver running with
|
|
total_walkers = 16
|
|
walkers_per_rank = [16]
|
|
num_crowds = 16
|
|
on rank 0, walkers_per_crowd = [1(x16)]
|
|
|
|
VMCBatched Driver collecting samples, samples per rank = 32000
|
|
total samples = 32000
|
|
Using QMCCostFunctionBatched::QMCCostFunctionBatched
|
|
Using Default Cost Function: Cost = <|E-E_ff|^2>
|
|
Doing hybrid run
|
|
This is methodName: descent
|
|
entering engine_start function
|
|
<optimization-report>
|
|
===================================================================
|
|
--- Memory usage report : VMCBatched after initialLogEvaluation ---
|
|
===================================================================
|
|
Available memory on node 0, free + buffers : 86611 MiB
|
|
Memory footprint by rank 0 on node 0 : 115 MiB
|
|
===================================================================
|
|
Warm-up is completed!
|
|
=====================================================
|
|
--- Memory usage report : VMCBatched after Warmup ---
|
|
=====================================================
|
|
Available memory on node 0, free + buffers : 86611 MiB
|
|
Memory footprint by rank 0 on node 0 : 115 MiB
|
|
=====================================================
|
|
====================================================
|
|
End of a VMC block
|
|
QMC counter = 2
|
|
time step = 0.05
|
|
reference energy = -2.06305
|
|
reference variance = 0.232642
|
|
====================================================
|
|
=============================================
|
|
--- Memory usage report : VMCBatched ends ---
|
|
=============================================
|
|
Available memory on node 0, free + buffers : 86610 MiB
|
|
Memory footprint by rank 0 on node 0 : 115 MiB
|
|
=============================================
|
|
Execution time = 4.3804e+00
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot
|
|
Using Nonlocal PP in Opt: no
|
|
VMC Eavg = -2.0631e+00
|
|
VMC Evar = 2.3264e-01
|
|
Total weights = 3.2000e+04
|
|
Energy Average: -2.063029385e+00
|
|
Energy Variance: 2.326591487e-01
|
|
Weight Total: 3.200000000e+04
|
|
Energy Standard Deviation: 4.823475393e-01
|
|
Energy Standard Error: 2.696404717e-03
|
|
Norm of gradient vector is: 5.586941487e-01
|
|
Execution time = 9.5005e-01
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="32000">
|
|
<log>
|
|
Number of Parameters: 31
|
|
Descent Number: 2
|
|
Finalization Descent Num (should be zero if not on last section): 0
|
|
Parameter Type step sizes: TJF_2Body_eta=1.0000e-02 TJF_1Body_eta=1.0000e-02 F_eta=1.0000e-03 CI_eta=1.0000e-02 Orb_eta=1.0000e-03
|
|
Using RMSprop
|
|
Execution time = 5.3305e+00
|
|
</log>
|
|
<optVariables href="hybrid_ref.s002.opt.xml">
|
|
CSFcoeff_1 -5.062909e-01 3 1 ON 0
|
|
uu_0 5.811927e-01 1 1 ON 1
|
|
uu_1 3.768932e-01 1 1 ON 2
|
|
uu_2 2.140311e-01 1 1 ON 3
|
|
uu_3 9.648201e-02 1 1 ON 4
|
|
uu_4 1.017635e-02 1 1 ON 5
|
|
uu_5 -3.797068e-02 1 1 ON 6
|
|
uu_6 -2.638805e-02 1 1 ON 7
|
|
uu_7 9.995624e-03 1 1 ON 8
|
|
uu_8 2.575512e-02 1 1 ON 9
|
|
uu_9 2.350988e-02 1 1 ON 10
|
|
ud_0 9.336050e-01 1 1 ON 11
|
|
ud_1 5.683879e-01 1 1 ON 12
|
|
ud_2 3.508894e-01 1 1 ON 13
|
|
ud_3 1.971094e-01 1 1 ON 14
|
|
ud_4 9.245568e-02 1 1 ON 15
|
|
ud_5 1.987602e-02 1 1 ON 16
|
|
ud_6 3.779064e-02 1 1 ON 17
|
|
ud_7 5.475925e-02 1 1 ON 18
|
|
ud_8 8.525625e-02 1 1 ON 19
|
|
ud_9 5.889373e-02 1 1 ON 20
|
|
eH_0 2.259386e-02 1 1 ON 21
|
|
eH_1 3.486776e-02 1 1 ON 22
|
|
eH_2 -1.147913e-01 1 1 ON 23
|
|
eH_3 -9.896561e-02 1 1 ON 24
|
|
eH_4 -9.613839e-02 1 1 ON 25
|
|
eH_5 -1.128703e-01 1 1 ON 26
|
|
eH_6 -3.800454e-02 1 1 ON 27
|
|
eH_7 -1.183472e-03 1 1 ON 28
|
|
eH_8 1.393758e-02 1 1 ON 29
|
|
eH_9 1.274991e-02 1 1 ON 30
|
|
</optVariables>
|
|
</opt>
|
|
</optimization-report>
|
|
Finished a hybrid step
|
|
QMC Execution time = 5.336 secs
|
|
|
|
=========================================================
|
|
Start QMCLinearOptimizeBatched
|
|
File Root hybrid_ref.s003
|
|
=========================================================
|
|
<estimator> nodes not contained in <estimators>...</estimators> is a deprecated input xml idiom
|
|
Random walking with drift
|
|
EstimatorManager setup for this section:
|
|
Main Estimator: LocalEnergy
|
|
|
|
=========================================================
|
|
Start VMCBatched
|
|
File Root hybrid_ref.s003
|
|
=========================================================
|
|
==============================================================
|
|
--- Memory usage report : VMCBatched before initialization ---
|
|
==============================================================
|
|
Available memory on node 0, free + buffers : 86610 MiB
|
|
Memory footprint by rank 0 on node 0 : 116 MiB
|
|
==============================================================
|
|
VMCBatched Driver running with
|
|
total_walkers = 16
|
|
walkers_per_rank = [16]
|
|
num_crowds = 16
|
|
on rank 0, walkers_per_crowd = [1(x16)]
|
|
|
|
VMCBatched Driver collecting samples, samples per rank = 32000
|
|
total samples = 32000
|
|
Using QMCCostFunctionBatched::QMCCostFunctionBatched
|
|
Using Default Cost Function: Cost = <|E-E_ff|^2>
|
|
Doing hybrid run
|
|
This is methodName: descent
|
|
entering engine_start function
|
|
<optimization-report>
|
|
===================================================================
|
|
--- Memory usage report : VMCBatched after initialLogEvaluation ---
|
|
===================================================================
|
|
Available memory on node 0, free + buffers : 86610 MiB
|
|
Memory footprint by rank 0 on node 0 : 116 MiB
|
|
===================================================================
|
|
Warm-up is completed!
|
|
=====================================================
|
|
--- Memory usage report : VMCBatched after Warmup ---
|
|
=====================================================
|
|
Available memory on node 0, free + buffers : 86610 MiB
|
|
Memory footprint by rank 0 on node 0 : 116 MiB
|
|
=====================================================
|
|
====================================================
|
|
End of a VMC block
|
|
QMC counter = 3
|
|
time step = 0.05
|
|
reference energy = -2.06337
|
|
reference variance = 0.241343
|
|
====================================================
|
|
=============================================
|
|
--- Memory usage report : VMCBatched ends ---
|
|
=============================================
|
|
Available memory on node 0, free + buffers : 86609 MiB
|
|
Memory footprint by rank 0 on node 0 : 116 MiB
|
|
=============================================
|
|
Execution time = 4.1405e+00
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot
|
|
Using Nonlocal PP in Opt: no
|
|
VMC Eavg = -2.0634e+00
|
|
VMC Evar = 2.4134e-01
|
|
Total weights = 3.2000e+04
|
|
Energy Average: -2.063369319e+00
|
|
Energy Variance: 2.413505480e-01
|
|
Weight Total: 3.200000000e+04
|
|
Energy Standard Deviation: 4.912744121e-01
|
|
Energy Standard Error: 2.746307452e-03
|
|
Norm of gradient vector is: 5.681301980e-01
|
|
Execution time = 9.4207e-01
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="32000">
|
|
<log>
|
|
Number of Parameters: 31
|
|
Descent Number: 3
|
|
Finalization Descent Num (should be zero if not on last section): 0
|
|
Parameter Type step sizes: TJF_2Body_eta=1.0000e-02 TJF_1Body_eta=1.0000e-02 F_eta=1.0000e-03 CI_eta=1.0000e-02 Orb_eta=1.0000e-03
|
|
Using RMSprop
|
|
Execution time = 5.0827e+00
|
|
</log>
|
|
<optVariables href="hybrid_ref.s003.opt.xml">
|
|
CSFcoeff_1 -5.018847e-01 3 1 ON 0
|
|
uu_0 5.779504e-01 1 1 ON 1
|
|
uu_1 3.744487e-01 1 1 ON 2
|
|
uu_2 2.110565e-01 1 1 ON 3
|
|
uu_3 1.044146e-01 1 1 ON 4
|
|
uu_4 2.061501e-02 1 1 ON 5
|
|
uu_5 -4.666479e-02 1 1 ON 6
|
|
uu_6 -4.032499e-02 1 1 ON 7
|
|
uu_7 1.085995e-02 1 1 ON 8
|
|
uu_8 2.963016e-02 1 1 ON 9
|
|
uu_9 2.659656e-02 1 1 ON 10
|
|
ud_0 9.026875e-01 1 1 ON 11
|
|
ud_1 5.694503e-01 1 1 ON 12
|
|
ud_2 3.500965e-01 1 1 ON 13
|
|
ud_3 1.952334e-01 1 1 ON 14
|
|
ud_4 8.772362e-02 1 1 ON 15
|
|
ud_5 4.491456e-02 1 1 ON 16
|
|
ud_6 3.404281e-02 1 1 ON 17
|
|
ud_7 5.597955e-02 1 1 ON 18
|
|
ud_8 8.285104e-02 1 1 ON 19
|
|
ud_9 6.543078e-02 1 1 ON 20
|
|
eH_0 1.569403e-02 1 1 ON 21
|
|
eH_1 2.963467e-02 1 1 ON 22
|
|
eH_2 -1.064396e-01 1 1 ON 23
|
|
eH_3 -1.014288e-01 1 1 ON 24
|
|
eH_4 -1.189138e-01 1 1 ON 25
|
|
eH_5 -7.820269e-02 1 1 ON 26
|
|
eH_6 -4.393639e-02 1 1 ON 27
|
|
eH_7 -6.821090e-03 1 1 ON 28
|
|
eH_8 2.903185e-02 1 1 ON 29
|
|
eH_9 2.455347e-02 1 1 ON 30
|
|
</optVariables>
|
|
</opt>
|
|
</optimization-report>
|
|
Finished a hybrid step
|
|
QMC Execution time = 5.088 secs
|
|
|
|
=========================================================
|
|
Start QMCLinearOptimizeBatched
|
|
File Root hybrid_ref.s004
|
|
=========================================================
|
|
<estimator> nodes not contained in <estimators>...</estimators> is a deprecated input xml idiom
|
|
Random walking with drift
|
|
EstimatorManager setup for this section:
|
|
Main Estimator: LocalEnergy
|
|
|
|
=========================================================
|
|
Start VMCBatched
|
|
File Root hybrid_ref.s004
|
|
=========================================================
|
|
==============================================================
|
|
--- Memory usage report : VMCBatched before initialization ---
|
|
==============================================================
|
|
Available memory on node 0, free + buffers : 86609 MiB
|
|
Memory footprint by rank 0 on node 0 : 116 MiB
|
|
==============================================================
|
|
VMCBatched Driver running with
|
|
total_walkers = 16
|
|
walkers_per_rank = [16]
|
|
num_crowds = 16
|
|
on rank 0, walkers_per_crowd = [1(x16)]
|
|
|
|
VMCBatched Driver collecting samples, samples per rank = 32000
|
|
total samples = 32000
|
|
Using QMCCostFunctionBatched::QMCCostFunctionBatched
|
|
Using Default Cost Function: Cost = <|E-E_ff|^2>
|
|
Doing hybrid run
|
|
This is methodName: descent
|
|
entering engine_start function
|
|
<optimization-report>
|
|
===================================================================
|
|
--- Memory usage report : VMCBatched after initialLogEvaluation ---
|
|
===================================================================
|
|
Available memory on node 0, free + buffers : 86609 MiB
|
|
Memory footprint by rank 0 on node 0 : 116 MiB
|
|
===================================================================
|
|
Warm-up is completed!
|
|
=====================================================
|
|
--- Memory usage report : VMCBatched after Warmup ---
|
|
=====================================================
|
|
Available memory on node 0, free + buffers : 86609 MiB
|
|
Memory footprint by rank 0 on node 0 : 116 MiB
|
|
=====================================================
|
|
====================================================
|
|
End of a VMC block
|
|
QMC counter = 4
|
|
time step = 0.05
|
|
reference energy = -2.06473
|
|
reference variance = 0.255869
|
|
====================================================
|
|
=============================================
|
|
--- Memory usage report : VMCBatched ends ---
|
|
=============================================
|
|
Available memory on node 0, free + buffers : 86608 MiB
|
|
Memory footprint by rank 0 on node 0 : 116 MiB
|
|
=============================================
|
|
Execution time = 4.1526e+00
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot
|
|
Using Nonlocal PP in Opt: no
|
|
VMC Eavg = -2.0647e+00
|
|
VMC Evar = 2.5587e-01
|
|
Total weights = 3.2000e+04
|
|
Energy Average: -2.064729805e+00
|
|
Energy Variance: 2.558765696e-01
|
|
Weight Total: 3.200000000e+04
|
|
Energy Standard Deviation: 5.058424356e-01
|
|
Energy Standard Error: 2.827745180e-03
|
|
Norm of gradient vector is: 7.405668239e-01
|
|
Execution time = 9.5359e-01
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="32000">
|
|
<log>
|
|
Number of Parameters: 31
|
|
Descent Number: 4
|
|
Finalization Descent Num (should be zero if not on last section): 0
|
|
Parameter Type step sizes: TJF_2Body_eta=1.0000e-02 TJF_1Body_eta=1.0000e-02 F_eta=1.0000e-03 CI_eta=1.0000e-02 Orb_eta=1.0000e-03
|
|
Using RMSprop
|
|
Execution time = 5.1063e+00
|
|
</log>
|
|
<optVariables href="hybrid_ref.s004.opt.xml">
|
|
CSFcoeff_1 -4.973867e-01 3 1 ON 0
|
|
uu_0 5.781638e-01 1 1 ON 1
|
|
uu_1 3.830447e-01 1 1 ON 2
|
|
uu_2 2.116876e-01 1 1 ON 3
|
|
uu_3 1.084940e-01 1 1 ON 4
|
|
uu_4 2.428444e-02 1 1 ON 5
|
|
uu_5 -4.140623e-02 1 1 ON 6
|
|
uu_6 -3.709518e-02 1 1 ON 7
|
|
uu_7 -1.217331e-03 1 1 ON 8
|
|
uu_8 2.105655e-02 1 1 ON 9
|
|
uu_9 2.264942e-02 1 1 ON 10
|
|
ud_0 9.188921e-01 1 1 ON 11
|
|
ud_1 5.764718e-01 1 1 ON 12
|
|
ud_2 3.411976e-01 1 1 ON 13
|
|
ud_3 2.057467e-01 1 1 ON 14
|
|
ud_4 8.911741e-02 1 1 ON 15
|
|
ud_5 2.143044e-02 1 1 ON 16
|
|
ud_6 3.767907e-02 1 1 ON 17
|
|
ud_7 5.726056e-02 1 1 ON 18
|
|
ud_8 7.794075e-02 1 1 ON 19
|
|
ud_9 4.760895e-02 1 1 ON 20
|
|
eH_0 1.717450e-02 1 1 ON 21
|
|
eH_1 3.393349e-02 1 1 ON 22
|
|
eH_2 -9.976932e-02 1 1 ON 23
|
|
eH_3 -1.017037e-01 1 1 ON 24
|
|
eH_4 -1.436993e-01 1 1 ON 25
|
|
eH_5 -8.476306e-02 1 1 ON 26
|
|
eH_6 -2.023801e-02 1 1 ON 27
|
|
eH_7 2.186073e-03 1 1 ON 28
|
|
eH_8 1.879354e-02 1 1 ON 29
|
|
eH_9 4.701175e-03 1 1 ON 30
|
|
</optVariables>
|
|
</opt>
|
|
</optimization-report>
|
|
Finished a hybrid step
|
|
QMC Execution time = 5.112 secs
|
|
|
|
=========================================================
|
|
Start QMCLinearOptimizeBatched
|
|
File Root hybrid_ref.s005
|
|
=========================================================
|
|
<estimator> nodes not contained in <estimators>...</estimators> is a deprecated input xml idiom
|
|
Random walking with drift
|
|
EstimatorManager setup for this section:
|
|
Main Estimator: LocalEnergy
|
|
|
|
=========================================================
|
|
Start VMCBatched
|
|
File Root hybrid_ref.s005
|
|
=========================================================
|
|
==============================================================
|
|
--- Memory usage report : VMCBatched before initialization ---
|
|
==============================================================
|
|
Available memory on node 0, free + buffers : 86608 MiB
|
|
Memory footprint by rank 0 on node 0 : 116 MiB
|
|
==============================================================
|
|
VMCBatched Driver running with
|
|
total_walkers = 16
|
|
walkers_per_rank = [16]
|
|
num_crowds = 16
|
|
on rank 0, walkers_per_crowd = [1(x16)]
|
|
|
|
VMCBatched Driver collecting samples, samples per rank = 32000
|
|
total samples = 32000
|
|
Using QMCCostFunctionBatched::QMCCostFunctionBatched
|
|
Using Default Cost Function: Cost = <|E-E_ff|^2>
|
|
Doing hybrid run
|
|
This is methodName: descent
|
|
entering engine_start function
|
|
<optimization-report>
|
|
===================================================================
|
|
--- Memory usage report : VMCBatched after initialLogEvaluation ---
|
|
===================================================================
|
|
Available memory on node 0, free + buffers : 86608 MiB
|
|
Memory footprint by rank 0 on node 0 : 116 MiB
|
|
===================================================================
|
|
Warm-up is completed!
|
|
=====================================================
|
|
--- Memory usage report : VMCBatched after Warmup ---
|
|
=====================================================
|
|
Available memory on node 0, free + buffers : 86608 MiB
|
|
Memory footprint by rank 0 on node 0 : 116 MiB
|
|
=====================================================
|
|
====================================================
|
|
End of a VMC block
|
|
QMC counter = 5
|
|
time step = 0.05
|
|
reference energy = -2.03362
|
|
reference variance = 0.245445
|
|
====================================================
|
|
=============================================
|
|
--- Memory usage report : VMCBatched ends ---
|
|
=============================================
|
|
Available memory on node 0, free + buffers : 86607 MiB
|
|
Memory footprint by rank 0 on node 0 : 117 MiB
|
|
=============================================
|
|
Execution time = 4.2083e+00
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot
|
|
Using Nonlocal PP in Opt: no
|
|
VMC Eavg = -2.0336e+00
|
|
VMC Evar = 2.4544e-01
|
|
Total weights = 3.2000e+04
|
|
Energy Average: -2.033617339e+00
|
|
Energy Variance: 2.454523155e-01
|
|
Weight Total: 3.200000000e+04
|
|
Energy Standard Deviation: 4.954314438e-01
|
|
Energy Standard Error: 2.769545966e-03
|
|
Norm of gradient vector is: 5.839903482e-01
|
|
Execution time = 9.5812e-01
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="32000">
|
|
<log>
|
|
Number of Parameters: 31
|
|
Descent Number: 5
|
|
Finalization Descent Num (should be zero if not on last section): 0
|
|
Parameter Type step sizes: TJF_2Body_eta=1.0000e-02 TJF_1Body_eta=1.0000e-02 F_eta=1.0000e-03 CI_eta=1.0000e-02 Orb_eta=1.0000e-03
|
|
Using RMSprop
|
|
Stored Vector: 0.027613,0.022814,0.012162,0.007676,0.020029,0.011920,0.000867,-0.014223,-0.017520,-0.017534,-0.005532,-0.025430,-0.009055,0.008865,0.014988,0.002376,0.001999,-0.008608,-0.010980,0.006875,-0.005431,0.003810,-0.006093,0.003450,-0.000363,-0.006697,-0.018481,0.010174,0.006415,0.005703,0.012288,
|
|
Execution time = 5.1666e+00
|
|
</log>
|
|
<optVariables href="hybrid_ref.s005.opt.xml">
|
|
CSFcoeff_1 -4.929533e-01 3 1 ON 0
|
|
uu_0 5.908314e-01 1 1 ON 1
|
|
uu_1 3.820756e-01 1 1 ON 2
|
|
uu_2 2.185587e-01 1 1 ON 3
|
|
uu_3 1.127054e-01 1 1 ON 4
|
|
uu_4 1.719672e-02 1 1 ON 5
|
|
uu_5 -3.244270e-02 1 1 ON 6
|
|
uu_6 -3.906489e-02 1 1 ON 7
|
|
uu_7 -8.916334e-03 1 1 ON 8
|
|
uu_8 2.010178e-02 1 1 ON 9
|
|
uu_9 2.426380e-02 1 1 ON 10
|
|
ud_0 8.913719e-01 1 1 ON 11
|
|
ud_1 5.666073e-01 1 1 ON 12
|
|
ud_2 3.554088e-01 1 1 ON 13
|
|
ud_3 2.046493e-01 1 1 ON 14
|
|
ud_4 8.985167e-02 1 1 ON 15
|
|
ud_5 3.682092e-02 1 1 ON 16
|
|
ud_6 2.848155e-02 1 1 ON 17
|
|
ud_7 5.257187e-02 1 1 ON 18
|
|
ud_8 8.408024e-02 1 1 ON 19
|
|
ud_9 5.285745e-02 1 1 ON 20
|
|
eH_0 1.921029e-02 1 1 ON 21
|
|
eH_1 2.326307e-02 1 1 ON 22
|
|
eH_2 -1.098543e-01 1 1 ON 23
|
|
eH_3 -9.488528e-02 1 1 ON 24
|
|
eH_4 -1.130135e-01 1 1 ON 25
|
|
eH_5 -9.668122e-02 1 1 ON 26
|
|
eH_6 -2.622643e-02 1 1 ON 27
|
|
eH_7 -4.125627e-04 1 1 ON 28
|
|
eH_8 1.404879e-02 1 1 ON 29
|
|
eH_9 1.713771e-02 1 1 ON 30
|
|
</optVariables>
|
|
</opt>
|
|
</optimization-report>
|
|
Finished a hybrid step
|
|
QMC Execution time = 5.219 secs
|
|
|
|
=========================================================
|
|
Start QMCLinearOptimizeBatched
|
|
File Root hybrid_ref.s006
|
|
=========================================================
|
|
test version of OpenMP threading with AdaptiveThreeShift optimizer
|
|
<estimator> nodes not contained in <estimators>...</estimators> is a deprecated input xml idiom
|
|
Random walking with drift
|
|
EstimatorManager setup for this section:
|
|
Main Estimator: LocalEnergy
|
|
|
|
=========================================================
|
|
Start VMCBatched
|
|
File Root hybrid_ref.s006
|
|
=========================================================
|
|
==============================================================
|
|
--- Memory usage report : VMCBatched before initialization ---
|
|
==============================================================
|
|
Available memory on node 0, free + buffers : 86607 MiB
|
|
Memory footprint by rank 0 on node 0 : 117 MiB
|
|
==============================================================
|
|
VMCBatched Driver running with
|
|
total_walkers = 16
|
|
walkers_per_rank = [16]
|
|
num_crowds = 16
|
|
on rank 0, walkers_per_crowd = [1(x16)]
|
|
|
|
VMCBatched Driver collecting samples, samples per rank = 32000
|
|
total samples = 32000
|
|
Using QMCCostFunctionBatched::QMCCostFunctionBatched
|
|
Using Default Cost Function: Cost = <|E-E_ff|^2>
|
|
Doing hybrid run
|
|
This is methodName: adaptive
|
|
entering engine_start function
|
|
<optimization-report>
|
|
===================================================================
|
|
--- Memory usage report : VMCBatched after initialLogEvaluation ---
|
|
===================================================================
|
|
Available memory on node 0, free + buffers : 86607 MiB
|
|
Memory footprint by rank 0 on node 0 : 117 MiB
|
|
===================================================================
|
|
Warm-up is completed!
|
|
=====================================================
|
|
--- Memory usage report : VMCBatched after Warmup ---
|
|
=====================================================
|
|
Available memory on node 0, free + buffers : 86607 MiB
|
|
Memory footprint by rank 0 on node 0 : 117 MiB
|
|
=====================================================
|
|
====================================================
|
|
End of a VMC block
|
|
QMC counter = 6
|
|
time step = 0.05
|
|
reference energy = -2.06863
|
|
reference variance = 0.1842
|
|
====================================================
|
|
=============================================
|
|
--- Memory usage report : VMCBatched ends ---
|
|
=============================================
|
|
Available memory on node 0, free + buffers : 86607 MiB
|
|
Memory footprint by rank 0 on node 0 : 117 MiB
|
|
=============================================
|
|
Execution time = 4.1593e+00
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot
|
|
Using Nonlocal PP in Opt: no
|
|
VMC Eavg = -2.0686e+00
|
|
VMC Evar = 1.8420e-01
|
|
Total weights = 3.2000e+04
|
|
Execution time = 1.3134e+00
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="32000">
|
|
<log>
|
|
energy and target function accumulation statistics:
|
|
|
|
|
|
|
|
Crude block analysis of variance gives: variance = 0.179451906892
|
|
uncertainty = 0.003642062540
|
|
|
|
Now for a blocking analysis of energy uncertainty:
|
|
|
|
error estimate for blocks of size 2^( 1) = 0.002399258110
|
|
error estimate for blocks of size 2^( 2) = 0.002383714275
|
|
error estimate for blocks of size 2^( 3) = 0.002377667120
|
|
error estimate for blocks of size 2^( 4) = 0.002423392157
|
|
error estimate for blocks of size 2^( 5) = 0.002485026221
|
|
error estimate for blocks of size 2^( 6) = 0.003204264225
|
|
error estimate for blocks of size 2^( 7) = 0.004076921180
|
|
error estimate for blocks of size 2^( 8) = 0.005195524826
|
|
|
|
target function = N/A
|
|
le_mean = -2.068629531537
|
|
les_mean = 4.463428445671
|
|
stat err = 0.003740434113
|
|
autocorr = 2.430544893409
|
|
std dev = 0.429185632241
|
|
variance = 0.184200306922
|
|
|
|
|
|
*************************************************************************************************
|
|
Solving the linear method equations on the initial sample with initial energy -2.068629531537e+00
|
|
*************************************************************************************************
|
|
|
|
shift_s 2.50e-01 vec 0 target = -2.117058687167 + 0.00 i delta = -0.048449041707
|
|
shift_s 1.00e+00 vec 0 target = -2.090199722636 + 0.00 i delta = -0.021590077175
|
|
shift_s 4.00e+00 vec 0 target = -2.075422274538 + 0.00 i delta = -0.006812629077
|
|
shift_s 2.50e-01 vec 0 target = -2.088492348569 + 0.00 i delta = -0.019882703108
|
|
shift_s 1.00e+00 vec 0 target = -2.081573170514 + 0.00 i delta = -0.012963525054
|
|
shift_s 4.00e+00 vec 0 target = -2.074388666249 + 0.00 i delta = -0.005779020788
|
|
Execution time = 6.1633e+00
|
|
</log>
|
|
<optVariables href="hybrid_ref.s006.opt.xml">
|
|
CSFcoeff_1 -4.929533e-01 3 1 ON 0
|
|
uu_0 5.908314e-01 1 1 ON 1
|
|
uu_1 3.820756e-01 1 1 ON 2
|
|
uu_2 2.185587e-01 1 1 ON 3
|
|
uu_3 1.127054e-01 1 1 ON 4
|
|
uu_4 1.719672e-02 1 1 ON 5
|
|
uu_5 -3.244270e-02 1 1 ON 6
|
|
uu_6 -3.906489e-02 1 1 ON 7
|
|
uu_7 -8.916334e-03 1 1 ON 8
|
|
uu_8 2.010178e-02 1 1 ON 9
|
|
uu_9 2.426380e-02 1 1 ON 10
|
|
ud_0 8.913719e-01 1 1 ON 11
|
|
ud_1 5.666073e-01 1 1 ON 12
|
|
ud_2 3.554088e-01 1 1 ON 13
|
|
ud_3 2.046493e-01 1 1 ON 14
|
|
ud_4 8.985167e-02 1 1 ON 15
|
|
ud_5 3.682092e-02 1 1 ON 16
|
|
ud_6 2.848155e-02 1 1 ON 17
|
|
ud_7 5.257187e-02 1 1 ON 18
|
|
ud_8 8.408024e-02 1 1 ON 19
|
|
ud_9 5.285745e-02 1 1 ON 20
|
|
eH_0 1.921029e-02 1 1 ON 21
|
|
eH_1 2.326307e-02 1 1 ON 22
|
|
eH_2 -1.098543e-01 1 1 ON 23
|
|
eH_3 -9.488528e-02 1 1 ON 24
|
|
eH_4 -1.130135e-01 1 1 ON 25
|
|
eH_5 -9.668122e-02 1 1 ON 26
|
|
eH_6 -2.622643e-02 1 1 ON 27
|
|
eH_7 -4.125627e-04 1 1 ON 28
|
|
eH_8 1.404879e-02 1 1 ON 29
|
|
eH_9 1.713771e-02 1 1 ON 30
|
|
</optVariables>
|
|
</opt>
|
|
</optimization-report>
|
|
entering engine_start function
|
|
<optimization-report>
|
|
===================================================================
|
|
--- Memory usage report : VMCBatched after initialLogEvaluation ---
|
|
===================================================================
|
|
Available memory on node 0, free + buffers : 86598 MiB
|
|
Memory footprint by rank 0 on node 0 : 124 MiB
|
|
===================================================================
|
|
Warm-up is completed!
|
|
=====================================================
|
|
--- Memory usage report : VMCBatched after Warmup ---
|
|
=====================================================
|
|
Available memory on node 0, free + buffers : 86598 MiB
|
|
Memory footprint by rank 0 on node 0 : 124 MiB
|
|
=====================================================
|
|
====================================================
|
|
End of a VMC block
|
|
QMC counter = 6
|
|
time step = 0.05
|
|
reference energy = -1.99798
|
|
reference variance = 0.274165
|
|
====================================================
|
|
=============================================
|
|
--- Memory usage report : VMCBatched ends ---
|
|
=============================================
|
|
Available memory on node 0, free + buffers : 86598 MiB
|
|
Memory footprint by rank 0 on node 0 : 124 MiB
|
|
=============================================
|
|
Execution time = 4.084
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot
|
|
Using Nonlocal PP in Opt: no
|
|
VMC Eavg = -1.998
|
|
VMC Evar = 0.2742
|
|
Total weights = 3.2e+04
|
|
Execution time = 1.956
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="32000">
|
|
<log>
|
|
|
|
*********************************************************
|
|
Solving the linear method equations on the initial sample
|
|
*********************************************************
|
|
|
|
shift_s 2.50e-01 vec 0 target = -2.085614384642 + 0.00 i delta = -0.016984853105
|
|
shift_s 1.00e+00 vec 0 target = -2.041228689081 + 0.00 i delta = 0.027400842457
|
|
shift_s 4.00e+00 vec 0 target = -2.011796998671 + 0.00 i delta = 0.056832532867
|
|
|
|
|
|
************************************************************
|
|
Updating the guiding function with the middle shift's update
|
|
************************************************************
|
|
|
|
Execution time = 6.041
|
|
</log>
|
|
<optVariables href="hybrid_ref.s006.opt.xml">
|
|
CSFcoeff_1 -3.318909e-01 3 1 ON 0
|
|
uu_0 6.238632e-01 1 1 ON 1
|
|
uu_1 3.584416e-01 1 1 ON 2
|
|
uu_2 2.214577e-01 1 1 ON 3
|
|
uu_3 9.060913e-02 1 1 ON 4
|
|
uu_4 8.281863e-02 1 1 ON 5
|
|
uu_5 1.063952e-02 1 1 ON 6
|
|
uu_6 -6.275739e-03 1 1 ON 7
|
|
uu_7 -1.387984e-02 1 1 ON 8
|
|
uu_8 -6.832568e-03 1 1 ON 9
|
|
uu_9 -2.427802e-02 1 1 ON 10
|
|
ud_0 9.287205e-01 1 1 ON 11
|
|
ud_1 5.928305e-01 1 1 ON 12
|
|
ud_2 3.368868e-01 1 1 ON 13
|
|
ud_3 1.585698e-01 1 1 ON 14
|
|
ud_4 5.945198e-02 1 1 ON 15
|
|
ud_5 2.463779e-02 1 1 ON 16
|
|
ud_6 2.429217e-03 1 1 ON 17
|
|
ud_7 7.796062e-02 1 1 ON 18
|
|
ud_8 1.107507e-01 1 1 ON 19
|
|
ud_9 1.778131e-02 1 1 ON 20
|
|
eH_0 5.079133e-02 1 1 ON 21
|
|
eH_1 5.283934e-02 1 1 ON 22
|
|
eH_2 -7.028135e-02 1 1 ON 23
|
|
eH_3 -1.141565e-01 1 1 ON 24
|
|
eH_4 -1.377088e-01 1 1 ON 25
|
|
eH_5 -1.216735e-01 1 1 ON 26
|
|
eH_6 -2.290390e-02 1 1 ON 27
|
|
eH_7 -3.841846e-03 1 1 ON 28
|
|
eH_8 1.602402e-02 1 1 ON 29
|
|
eH_9 4.847416e-02 1 1 ON 30
|
|
</optVariables>
|
|
</opt>
|
|
</optimization-report>
|
|
|
|
*************************************************************
|
|
Generating a new sample based on the updated guiding function
|
|
*************************************************************
|
|
|
|
|
|
******************************************************************
|
|
Comparing different shifts' cost function values on updated sample
|
|
******************************************************************
|
|
|
|
Effective weight of all the samples measured by correlated sampling is 1
|
|
energy and target function accumulation statistics:
|
|
|
|
|
|
|
|
Crude block analysis of variance gives: variance = 0.273321190825
|
|
uncertainty = 0.003644501831
|
|
|
|
Now for a blocking analysis of energy uncertainty:
|
|
|
|
error estimate for blocks of size 2^( 1) = 0.000731765226
|
|
error estimate for blocks of size 2^( 2) = 0.000725342420
|
|
error estimate for blocks of size 2^( 3) = 0.000730748311
|
|
error estimate for blocks of size 2^( 4) = 0.000692590118
|
|
error estimate for blocks of size 2^( 5) = 0.000648338371
|
|
error estimate for blocks of size 2^( 6) = 0.000828768012
|
|
error estimate for blocks of size 2^( 7) = 0.001061035604
|
|
error estimate for blocks of size 2^( 8) = 0.001386866846
|
|
error estimate for blocks of size 2^( 9) = 0.001735090468
|
|
error estimate for blocks of size 2^(10) = 0.002150547531
|
|
error estimate for blocks of size 2^(11) = 0.002509084263
|
|
error estimate for blocks of size 2^(12) = 0.002747748496
|
|
|
|
target function = N/A
|
|
le_mean = -1.997983082817
|
|
les_mean = 4.266101801220
|
|
stat err = 0.002285617689
|
|
autocorr = 9.755835966068
|
|
std dev = 0.523608061432
|
|
variance = 0.274165401997
|
|
|
|
Effective weight of all the samples measured by correlated sampling is 0.450447
|
|
energy and target function accumulation statistics:
|
|
|
|
|
|
|
|
Crude block analysis of variance gives: variance = 0.430026449638
|
|
uncertainty = 0.001394181139
|
|
|
|
Now for a blocking analysis of energy uncertainty:
|
|
|
|
error estimate for blocks of size 2^( 1) = 0.000917098236
|
|
error estimate for blocks of size 2^( 2) = 0.000964247126
|
|
error estimate for blocks of size 2^( 3) = 0.001018177267
|
|
error estimate for blocks of size 2^( 4) = 0.001067668760
|
|
error estimate for blocks of size 2^( 5) = 0.001120327571
|
|
error estimate for blocks of size 2^( 6) = 0.001409969598
|
|
error estimate for blocks of size 2^( 7) = 0.001760419906
|
|
error estimate for blocks of size 2^( 8) = 0.002168197346
|
|
error estimate for blocks of size 2^( 9) = 0.002587219947
|
|
error estimate for blocks of size 2^(10) = 0.002902343780
|
|
error estimate for blocks of size 2^(11) = 0.003059611431
|
|
error estimate for blocks of size 2^(12) = 0.003177904943
|
|
|
|
target function = N/A
|
|
le_mean = -2.096069873287
|
|
les_mean = 4.824135489541
|
|
stat err = 0.002931770026
|
|
autocorr = 10.219483176729
|
|
std dev = 0.656221438113
|
|
variance = 0.430626575839
|
|
|
|
Effective weight of all the samples measured by correlated sampling is 0.857601
|
|
energy and target function accumulation statistics:
|
|
|
|
|
|
|
|
Crude block analysis of variance gives: variance = 0.314027084805
|
|
uncertainty = 0.001808484920
|
|
|
|
Now for a blocking analysis of energy uncertainty:
|
|
|
|
error estimate for blocks of size 2^( 1) = 0.000783262055
|
|
error estimate for blocks of size 2^( 2) = 0.000775477587
|
|
error estimate for blocks of size 2^( 3) = 0.000797737017
|
|
error estimate for blocks of size 2^( 4) = 0.000811663960
|
|
error estimate for blocks of size 2^( 5) = 0.000835908261
|
|
error estimate for blocks of size 2^( 6) = 0.001059012845
|
|
error estimate for blocks of size 2^( 7) = 0.001337236551
|
|
error estimate for blocks of size 2^( 8) = 0.001671848610
|
|
error estimate for blocks of size 2^( 9) = 0.001988591735
|
|
error estimate for blocks of size 2^(10) = 0.002260176858
|
|
error estimate for blocks of size 2^(11) = 0.002328518031
|
|
error estimate for blocks of size 2^(12) = 0.002375225878
|
|
|
|
target function = N/A
|
|
le_mean = -2.073992123419
|
|
les_mean = 4.615554430868
|
|
stat err = 0.002238128126
|
|
autocorr = 8.165007030354
|
|
std dev = 0.560456156058
|
|
variance = 0.314111102864
|
|
|
|
Effective weight of all the samples measured by correlated sampling is 0.983778
|
|
energy and target function accumulation statistics:
|
|
|
|
|
|
|
|
Crude block analysis of variance gives: variance = 0.274468332827
|
|
uncertainty = 0.002933478654
|
|
|
|
Now for a blocking analysis of energy uncertainty:
|
|
|
|
error estimate for blocks of size 2^( 1) = 0.000732412706
|
|
error estimate for blocks of size 2^( 2) = 0.000700085641
|
|
error estimate for blocks of size 2^( 3) = 0.000704225408
|
|
error estimate for blocks of size 2^( 4) = 0.000679135867
|
|
error estimate for blocks of size 2^( 5) = 0.000653956507
|
|
error estimate for blocks of size 2^( 6) = 0.000826875354
|
|
error estimate for blocks of size 2^( 7) = 0.001050948346
|
|
error estimate for blocks of size 2^( 8) = 0.001340953959
|
|
error estimate for blocks of size 2^( 9) = 0.001647868976
|
|
error estimate for blocks of size 2^(10) = 0.001957600854
|
|
error estimate for blocks of size 2^(11) = 0.002162323392
|
|
error estimate for blocks of size 2^(12) = 0.002270148585
|
|
|
|
target function = N/A
|
|
le_mean = -2.029119171196
|
|
les_mean = 4.391975401066
|
|
stat err = 0.002009485452
|
|
autocorr = 7.527639991168
|
|
std dev = 0.524071359789
|
|
variance = 0.274650790151
|
|
|
|
|
|
shift_i shift_s max param change cost function value
|
|
------------ ------------ -------------------- --------------------
|
|
N/A N/A N/A -1.997983082817 initial
|
|
2.5000e-03 2.5000e-01 2.8302e-01 -2.096069873287 <--
|
|
1.0000e-02 1.0000e+00 1.6106e-01 -2.073992123419
|
|
4.0000e-02 4.0000e+00 5.7267e-02 -2.029119171196
|
|
|
|
*****************************************************************************
|
|
Applying the update for shift_i = 2.5000e-03 and shift_s = 2.5000e-01
|
|
*****************************************************************************
|
|
|
|
Execution time = 8.6329e+00
|
|
</log>
|
|
<optVariables href="hybrid_ref.s006.opt.xml">
|
|
CSFcoeff_1 -2.099372e-01 3 1 ON 0
|
|
uu_0 6.488744e-01 1 1 ON 1
|
|
uu_1 3.405463e-01 1 1 ON 2
|
|
uu_2 2.236527e-01 1 1 ON 3
|
|
uu_3 7.387820e-02 1 1 ON 4
|
|
uu_4 1.325064e-01 1 1 ON 5
|
|
uu_5 4.326061e-02 1 1 ON 6
|
|
uu_6 1.855163e-02 1 1 ON 7
|
|
uu_7 -1.763812e-02 1 1 ON 8
|
|
uu_8 -2.722678e-02 1 1 ON 9
|
|
uu_9 -6.103302e-02 1 1 ON 10
|
|
ud_0 9.570003e-01 1 1 ON 11
|
|
ud_1 6.126863e-01 1 1 ON 12
|
|
ud_2 3.228622e-01 1 1 ON 13
|
|
ud_3 1.236792e-01 1 1 ON 14
|
|
ud_4 3.643387e-02 1 1 ON 15
|
|
ud_5 1.541295e-02 1 1 ON 16
|
|
ud_6 -1.729715e-02 1 1 ON 17
|
|
ud_7 9.718453e-02 1 1 ON 18
|
|
ud_8 1.309451e-01 1 1 ON 19
|
|
ud_9 -8.777730e-03 1 1 ON 20
|
|
eH_0 7.470394e-02 1 1 ON 21
|
|
eH_1 7.523397e-02 1 1 ON 22
|
|
eH_2 -4.031740e-02 1 1 ON 23
|
|
eH_3 -1.287483e-01 1 1 ON 24
|
|
eH_4 -1.564077e-01 1 1 ON 25
|
|
eH_5 -1.405972e-01 1 1 ON 26
|
|
eH_6 -2.038814e-02 1 1 ON 27
|
|
eH_7 -6.438438e-03 1 1 ON 28
|
|
eH_8 1.751964e-02 1 1 ON 29
|
|
eH_9 7.220157e-02 1 1 ON 30
|
|
</optVariables>
|
|
</opt>
|
|
</optimization-report>
|
|
Finished a hybrid step
|
|
QMC Execution time = 14.83 secs
|
|
|
|
=========================================================
|
|
Start QMCLinearOptimizeBatched
|
|
File Root hybrid_ref.s007
|
|
=========================================================
|
|
test version of OpenMP threading with AdaptiveThreeShift optimizer
|
|
<estimator> nodes not contained in <estimators>...</estimators> is a deprecated input xml idiom
|
|
Random walking with drift
|
|
EstimatorManager setup for this section:
|
|
Main Estimator: LocalEnergy
|
|
|
|
=========================================================
|
|
Start VMCBatched
|
|
File Root hybrid_ref.s007
|
|
=========================================================
|
|
==============================================================
|
|
--- Memory usage report : VMCBatched before initialization ---
|
|
==============================================================
|
|
Available memory on node 0, free + buffers : 86562 MiB
|
|
Memory footprint by rank 0 on node 0 : 191 MiB
|
|
==============================================================
|
|
VMCBatched Driver running with
|
|
total_walkers = 16
|
|
walkers_per_rank = [16]
|
|
num_crowds = 16
|
|
on rank 0, walkers_per_crowd = [1(x16)]
|
|
|
|
VMCBatched Driver collecting samples, samples per rank = 32000
|
|
total samples = 32000
|
|
Using QMCCostFunctionBatched::QMCCostFunctionBatched
|
|
Using Default Cost Function: Cost = <|E-E_ff|^2>
|
|
Doing hybrid run
|
|
This is methodName: adaptive
|
|
entering engine_start function
|
|
<optimization-report>
|
|
===================================================================
|
|
--- Memory usage report : VMCBatched after initialLogEvaluation ---
|
|
===================================================================
|
|
Available memory on node 0, free + buffers : 86563 MiB
|
|
Memory footprint by rank 0 on node 0 : 191 MiB
|
|
===================================================================
|
|
Warm-up is completed!
|
|
=====================================================
|
|
--- Memory usage report : VMCBatched after Warmup ---
|
|
=====================================================
|
|
Available memory on node 0, free + buffers : 86563 MiB
|
|
Memory footprint by rank 0 on node 0 : 191 MiB
|
|
=====================================================
|
|
====================================================
|
|
End of a VMC block
|
|
QMC counter = 7
|
|
time step = 0.05
|
|
reference energy = -2.08284
|
|
reference variance = 0.441432
|
|
====================================================
|
|
=============================================
|
|
--- Memory usage report : VMCBatched ends ---
|
|
=============================================
|
|
Available memory on node 0, free + buffers : 86563 MiB
|
|
Memory footprint by rank 0 on node 0 : 191 MiB
|
|
=============================================
|
|
Execution time = 4.1366e+00
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot
|
|
Using Nonlocal PP in Opt: no
|
|
VMC Eavg = -2.0828e+00
|
|
VMC Evar = 4.4143e-01
|
|
Total weights = 3.2000e+04
|
|
Execution time = 1.3139e+00
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="32000">
|
|
<log>
|
|
energy and target function accumulation statistics:
|
|
|
|
|
|
|
|
Crude block analysis of variance gives: variance = 0.433539082806
|
|
uncertainty = 0.009466306682
|
|
|
|
Now for a blocking analysis of energy uncertainty:
|
|
|
|
error estimate for blocks of size 2^( 1) = 0.003714213183
|
|
error estimate for blocks of size 2^( 2) = 0.003717944939
|
|
error estimate for blocks of size 2^( 3) = 0.003699412086
|
|
error estimate for blocks of size 2^( 4) = 0.003688809562
|
|
error estimate for blocks of size 2^( 5) = 0.003725543767
|
|
error estimate for blocks of size 2^( 6) = 0.004736981981
|
|
error estimate for blocks of size 2^( 7) = 0.005924142133
|
|
error estimate for blocks of size 2^( 8) = 0.007158994151
|
|
|
|
target function = N/A
|
|
le_mean = -2.082867732917
|
|
les_mean = 4.779776343763
|
|
stat err = 0.005386415508
|
|
autocorr = 2.103195390415
|
|
std dev = 0.664408271274
|
|
variance = 0.441438350938
|
|
|
|
|
|
*************************************************************************************************
|
|
Solving the linear method equations on the initial sample with initial energy -2.082867732917e+00
|
|
*************************************************************************************************
|
|
|
|
shift_s 6.25e-02 vec 0 target = -2.139628368229 + 0.00 i delta = -0.056707413976
|
|
shift_s 2.50e-01 vec 0 target = -2.134840914721 + 0.00 i delta = -0.051919960467
|
|
shift_s 1.00e+00 vec 0 target = -2.123477355111 + 0.00 i delta = -0.040556400857
|
|
shift_s 6.25e-02 vec 0 target = -2.127988976947 + 0.00 i delta = -0.045068022694
|
|
shift_s 2.50e-01 vec 0 target = -2.125281567368 + 0.00 i delta = -0.042360613114
|
|
shift_s 1.00e+00 vec 0 target = -2.118313048115 + 0.00 i delta = -0.035392093862
|
|
Execution time = 5.4553e+00
|
|
</log>
|
|
<optVariables href="hybrid_ref.s007.opt.xml">
|
|
CSFcoeff_1 -2.099372e-01 3 1 ON 0
|
|
uu_0 6.488744e-01 1 1 ON 1
|
|
uu_1 3.405463e-01 1 1 ON 2
|
|
uu_2 2.236527e-01 1 1 ON 3
|
|
uu_3 7.387820e-02 1 1 ON 4
|
|
uu_4 1.325064e-01 1 1 ON 5
|
|
uu_5 4.326061e-02 1 1 ON 6
|
|
uu_6 1.855163e-02 1 1 ON 7
|
|
uu_7 -1.763812e-02 1 1 ON 8
|
|
uu_8 -2.722678e-02 1 1 ON 9
|
|
uu_9 -6.103302e-02 1 1 ON 10
|
|
ud_0 9.570003e-01 1 1 ON 11
|
|
ud_1 6.126863e-01 1 1 ON 12
|
|
ud_2 3.228622e-01 1 1 ON 13
|
|
ud_3 1.236792e-01 1 1 ON 14
|
|
ud_4 3.643387e-02 1 1 ON 15
|
|
ud_5 1.541295e-02 1 1 ON 16
|
|
ud_6 -1.729715e-02 1 1 ON 17
|
|
ud_7 9.718453e-02 1 1 ON 18
|
|
ud_8 1.309451e-01 1 1 ON 19
|
|
ud_9 -8.777730e-03 1 1 ON 20
|
|
eH_0 7.470394e-02 1 1 ON 21
|
|
eH_1 7.523397e-02 1 1 ON 22
|
|
eH_2 -4.031740e-02 1 1 ON 23
|
|
eH_3 -1.287483e-01 1 1 ON 24
|
|
eH_4 -1.564077e-01 1 1 ON 25
|
|
eH_5 -1.405972e-01 1 1 ON 26
|
|
eH_6 -2.038814e-02 1 1 ON 27
|
|
eH_7 -6.438438e-03 1 1 ON 28
|
|
eH_8 1.751964e-02 1 1 ON 29
|
|
eH_9 7.220157e-02 1 1 ON 30
|
|
</optVariables>
|
|
</opt>
|
|
</optimization-report>
|
|
entering engine_start function
|
|
<optimization-report>
|
|
===================================================================
|
|
--- Memory usage report : VMCBatched after initialLogEvaluation ---
|
|
===================================================================
|
|
Available memory on node 0, free + buffers : 86563 MiB
|
|
Memory footprint by rank 0 on node 0 : 191 MiB
|
|
===================================================================
|
|
Warm-up is completed!
|
|
=====================================================
|
|
--- Memory usage report : VMCBatched after Warmup ---
|
|
=====================================================
|
|
Available memory on node 0, free + buffers : 86563 MiB
|
|
Memory footprint by rank 0 on node 0 : 191 MiB
|
|
=====================================================
|
|
====================================================
|
|
End of a VMC block
|
|
QMC counter = 7
|
|
time step = 0.05
|
|
reference energy = -2.10536
|
|
reference variance = 0.411227
|
|
====================================================
|
|
=============================================
|
|
--- Memory usage report : VMCBatched ends ---
|
|
=============================================
|
|
Available memory on node 0, free + buffers : 86563 MiB
|
|
Memory footprint by rank 0 on node 0 : 191 MiB
|
|
=============================================
|
|
Execution time = 4.092
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot
|
|
Using Nonlocal PP in Opt: no
|
|
VMC Eavg = -2.105
|
|
VMC Evar = 0.4112
|
|
Total weights = 3.2e+04
|
|
Execution time = 1.961
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="32000">
|
|
<log>
|
|
|
|
*********************************************************
|
|
Solving the linear method equations on the initial sample
|
|
*********************************************************
|
|
|
|
shift_s 6.25e-02 vec 0 target = -2.107809391355 + 0.00 i delta = -0.024941658439
|
|
shift_s 2.50e-01 vec 0 target = -2.107212943604 + 0.00 i delta = -0.024345210688
|
|
shift_s 1.00e+00 vec 0 target = -2.106305454927 + 0.00 i delta = -0.023437722011
|
|
|
|
|
|
************************************************************
|
|
Updating the guiding function with the middle shift's update
|
|
************************************************************
|
|
|
|
Execution time = 6.053
|
|
</log>
|
|
<optVariables href="hybrid_ref.s007.opt.xml">
|
|
CSFcoeff_1 -1.701938e-01 3 1 ON 0
|
|
uu_0 6.484917e-01 1 1 ON 1
|
|
uu_1 3.260998e-01 1 1 ON 2
|
|
uu_2 2.072206e-01 1 1 ON 3
|
|
uu_3 4.975418e-02 1 1 ON 4
|
|
uu_4 1.207067e-01 1 1 ON 5
|
|
uu_5 4.382554e-02 1 1 ON 6
|
|
uu_6 2.494395e-02 1 1 ON 7
|
|
uu_7 1.988531e-03 1 1 ON 8
|
|
uu_8 -2.914733e-03 1 1 ON 9
|
|
uu_9 -3.486319e-02 1 1 ON 10
|
|
ud_0 9.612503e-01 1 1 ON 11
|
|
ud_1 6.146963e-01 1 1 ON 12
|
|
ud_2 3.324133e-01 1 1 ON 13
|
|
ud_3 1.382832e-01 1 1 ON 14
|
|
ud_4 4.373935e-02 1 1 ON 15
|
|
ud_5 1.513778e-02 1 1 ON 16
|
|
ud_6 -1.788556e-02 1 1 ON 17
|
|
ud_7 9.775796e-02 1 1 ON 18
|
|
ud_8 1.315474e-01 1 1 ON 19
|
|
ud_9 -9.569953e-03 1 1 ON 20
|
|
eH_0 7.541722e-02 1 1 ON 21
|
|
eH_1 7.590197e-02 1 1 ON 22
|
|
eH_2 -3.942361e-02 1 1 ON 23
|
|
eH_3 -1.291835e-01 1 1 ON 24
|
|
eH_4 -1.569654e-01 1 1 ON 25
|
|
eH_5 -1.411617e-01 1 1 ON 26
|
|
eH_6 -2.031310e-02 1 1 ON 27
|
|
eH_7 -6.515892e-03 1 1 ON 28
|
|
eH_8 1.756425e-02 1 1 ON 29
|
|
eH_9 7.290933e-02 1 1 ON 30
|
|
</optVariables>
|
|
</opt>
|
|
</optimization-report>
|
|
|
|
*************************************************************
|
|
Generating a new sample based on the updated guiding function
|
|
*************************************************************
|
|
|
|
|
|
******************************************************************
|
|
Comparing different shifts' cost function values on updated sample
|
|
******************************************************************
|
|
|
|
Effective weight of all the samples measured by correlated sampling is 1
|
|
energy and target function accumulation statistics:
|
|
|
|
|
|
|
|
Crude block analysis of variance gives: variance = 0.410511663523
|
|
uncertainty = 0.001975488897
|
|
|
|
Now for a blocking analysis of energy uncertainty:
|
|
|
|
error estimate for blocks of size 2^( 1) = 0.000896203216
|
|
error estimate for blocks of size 2^( 2) = 0.000893033787
|
|
error estimate for blocks of size 2^( 3) = 0.000871760702
|
|
error estimate for blocks of size 2^( 4) = 0.000889931655
|
|
error estimate for blocks of size 2^( 5) = 0.000910898465
|
|
error estimate for blocks of size 2^( 6) = 0.001146907040
|
|
error estimate for blocks of size 2^( 7) = 0.001422152294
|
|
error estimate for blocks of size 2^( 8) = 0.001658506775
|
|
error estimate for blocks of size 2^( 9) = 0.001894877779
|
|
error estimate for blocks of size 2^(10) = 0.002106439310
|
|
error estimate for blocks of size 2^(11) = 0.002111825622
|
|
error estimate for blocks of size 2^(12) = 0.002200645295
|
|
|
|
target function = N/A
|
|
le_mean = -2.105361357305
|
|
les_mean = 4.843773906368
|
|
stat err = 0.002078447002
|
|
autocorr = 5.378556831412
|
|
std dev = 0.641270193861
|
|
variance = 0.411227461535
|
|
|
|
Effective weight of all the samples measured by correlated sampling is 0.985151
|
|
energy and target function accumulation statistics:
|
|
|
|
|
|
|
|
Crude block analysis of variance gives: variance = 0.411456647140
|
|
uncertainty = 0.002050002795
|
|
|
|
Now for a blocking analysis of energy uncertainty:
|
|
|
|
error estimate for blocks of size 2^( 1) = 0.000897110296
|
|
error estimate for blocks of size 2^( 2) = 0.000897387323
|
|
error estimate for blocks of size 2^( 3) = 0.000879177023
|
|
error estimate for blocks of size 2^( 4) = 0.000900998461
|
|
error estimate for blocks of size 2^( 5) = 0.000922728028
|
|
error estimate for blocks of size 2^( 6) = 0.001163330162
|
|
error estimate for blocks of size 2^( 7) = 0.001439473977
|
|
error estimate for blocks of size 2^( 8) = 0.001679109353
|
|
error estimate for blocks of size 2^( 9) = 0.001929057283
|
|
error estimate for blocks of size 2^(10) = 0.002138978341
|
|
error estimate for blocks of size 2^(11) = 0.002147009972
|
|
error estimate for blocks of size 2^(12) = 0.002213913723
|
|
|
|
target function = N/A
|
|
le_mean = -2.107847854050
|
|
les_mean = 4.855082895520
|
|
stat err = 0.002107239830
|
|
autocorr = 5.517433389369
|
|
std dev = 0.641919247023
|
|
variance = 0.412060319698
|
|
|
|
Effective weight of all the samples measured by correlated sampling is 0.991745
|
|
energy and target function accumulation statistics:
|
|
|
|
|
|
|
|
Crude block analysis of variance gives: variance = 0.410850468773
|
|
uncertainty = 0.002032559551
|
|
|
|
Now for a blocking analysis of energy uncertainty:
|
|
|
|
error estimate for blocks of size 2^( 1) = 0.000896482418
|
|
error estimate for blocks of size 2^( 2) = 0.000895428864
|
|
error estimate for blocks of size 2^( 3) = 0.000876084981
|
|
error estimate for blocks of size 2^( 4) = 0.000896936547
|
|
error estimate for blocks of size 2^( 5) = 0.000918478412
|
|
error estimate for blocks of size 2^( 6) = 0.001157642608
|
|
error estimate for blocks of size 2^( 7) = 0.001433186878
|
|
error estimate for blocks of size 2^( 8) = 0.001671616555
|
|
error estimate for blocks of size 2^( 9) = 0.001917743421
|
|
error estimate for blocks of size 2^(10) = 0.002128238700
|
|
error estimate for blocks of size 2^(11) = 0.002136231895
|
|
error estimate for blocks of size 2^(12) = 0.002209230157
|
|
|
|
target function = N/A
|
|
le_mean = -2.107604374513
|
|
les_mean = 4.853479927261
|
|
stat err = 0.002097861043
|
|
autocorr = 5.476091950573
|
|
std dev = 0.641469974195
|
|
variance = 0.411483727794
|
|
|
|
Effective weight of all the samples measured by correlated sampling is 0.997985
|
|
energy and target function accumulation statistics:
|
|
|
|
|
|
|
|
Crude block analysis of variance gives: variance = 0.410393971555
|
|
uncertainty = 0.002005210456
|
|
|
|
Now for a blocking analysis of energy uncertainty:
|
|
|
|
error estimate for blocks of size 2^( 1) = 0.000896031714
|
|
error estimate for blocks of size 2^( 2) = 0.000893574263
|
|
error estimate for blocks of size 2^( 3) = 0.000873006011
|
|
error estimate for blocks of size 2^( 4) = 0.000892491018
|
|
error estimate for blocks of size 2^( 5) = 0.000913753986
|
|
error estimate for blocks of size 2^( 6) = 0.001151126540
|
|
error estimate for blocks of size 2^( 7) = 0.001426253498
|
|
error estimate for blocks of size 2^( 8) = 0.001663383387
|
|
error estimate for blocks of size 2^( 9) = 0.001904314433
|
|
error estimate for blocks of size 2^(10) = 0.002115496425
|
|
error estimate for blocks of size 2^(11) = 0.002122715430
|
|
error estimate for blocks of size 2^(12) = 0.002204158266
|
|
|
|
target function = N/A
|
|
le_mean = -2.106772017318
|
|
les_mean = 4.849558420437
|
|
stat err = 0.002086671139
|
|
autocorr = 5.423280958079
|
|
std dev = 0.641147477171
|
|
variance = 0.411070087483
|
|
|
|
|
|
shift_i shift_s max param change cost function value
|
|
------------ ------------ -------------------- --------------------
|
|
N/A N/A N/A -2.105361357305 initial
|
|
6.2500e-04 6.2500e-02 5.2358e-02 -2.107847854050 <--
|
|
2.5000e-03 2.5000e-01 3.9743e-02 -2.107604374513
|
|
1.0000e-02 1.0000e+00 2.0219e-02 -2.106772017318
|
|
|
|
*****************************************************************************
|
|
Applying the update for shift_i = 6.2500e-04 and shift_s = 6.2500e-02
|
|
*****************************************************************************
|
|
|
|
Execution time = 8.6136e+00
|
|
</log>
|
|
<optVariables href="hybrid_ref.s007.opt.xml">
|
|
CSFcoeff_1 -1.575788e-01 3 1 ON 0
|
|
uu_0 6.483703e-01 1 1 ON 1
|
|
uu_1 3.215144e-01 1 1 ON 2
|
|
uu_2 2.020048e-01 1 1 ON 3
|
|
uu_3 4.209693e-02 1 1 ON 4
|
|
uu_4 1.169614e-01 1 1 ON 5
|
|
uu_5 4.400486e-02 1 1 ON 6
|
|
uu_6 2.697294e-02 1 1 ON 7
|
|
uu_7 8.218259e-03 1 1 ON 8
|
|
uu_8 4.802196e-03 1 1 ON 9
|
|
uu_9 -2.655658e-02 1 1 ON 10
|
|
ud_0 9.625993e-01 1 1 ON 11
|
|
ud_1 6.153343e-01 1 1 ON 12
|
|
ud_2 3.354449e-01 1 1 ON 13
|
|
ud_3 1.429187e-01 1 1 ON 14
|
|
ud_4 4.605819e-02 1 1 ON 15
|
|
ud_5 1.505044e-02 1 1 ON 16
|
|
ud_6 -1.807233e-02 1 1 ON 17
|
|
ud_7 9.793997e-02 1 1 ON 18
|
|
ud_8 1.317386e-01 1 1 ON 19
|
|
ud_9 -9.821414e-03 1 1 ON 20
|
|
eH_0 7.564363e-02 1 1 ON 21
|
|
eH_1 7.611401e-02 1 1 ON 22
|
|
eH_2 -3.913991e-02 1 1 ON 23
|
|
eH_3 -1.293217e-01 1 1 ON 24
|
|
eH_4 -1.571425e-01 1 1 ON 25
|
|
eH_5 -1.413409e-01 1 1 ON 26
|
|
eH_6 -2.028928e-02 1 1 ON 27
|
|
eH_7 -6.540476e-03 1 1 ON 28
|
|
eH_8 1.757841e-02 1 1 ON 29
|
|
eH_9 7.313398e-02 1 1 ON 30
|
|
</optVariables>
|
|
</opt>
|
|
</optimization-report>
|
|
Finished a hybrid step
|
|
QMC Execution time = 14.16 secs
|
|
|
|
=========================================================
|
|
Start QMCLinearOptimizeBatched
|
|
File Root hybrid_ref.s008
|
|
=========================================================
|
|
test version of OpenMP threading with AdaptiveThreeShift optimizer
|
|
<estimator> nodes not contained in <estimators>...</estimators> is a deprecated input xml idiom
|
|
Random walking with drift
|
|
EstimatorManager setup for this section:
|
|
Main Estimator: LocalEnergy
|
|
|
|
=========================================================
|
|
Start VMCBatched
|
|
File Root hybrid_ref.s008
|
|
=========================================================
|
|
==============================================================
|
|
--- Memory usage report : VMCBatched before initialization ---
|
|
==============================================================
|
|
Available memory on node 0, free + buffers : 86561 MiB
|
|
Memory footprint by rank 0 on node 0 : 194 MiB
|
|
==============================================================
|
|
VMCBatched Driver running with
|
|
total_walkers = 16
|
|
walkers_per_rank = [16]
|
|
num_crowds = 16
|
|
on rank 0, walkers_per_crowd = [1(x16)]
|
|
|
|
VMCBatched Driver collecting samples, samples per rank = 32000
|
|
total samples = 32000
|
|
Using QMCCostFunctionBatched::QMCCostFunctionBatched
|
|
Using Default Cost Function: Cost = <|E-E_ff|^2>
|
|
Doing hybrid run
|
|
This is methodName: adaptive
|
|
entering engine_start function
|
|
<optimization-report>
|
|
===================================================================
|
|
--- Memory usage report : VMCBatched after initialLogEvaluation ---
|
|
===================================================================
|
|
Available memory on node 0, free + buffers : 86561 MiB
|
|
Memory footprint by rank 0 on node 0 : 194 MiB
|
|
===================================================================
|
|
Warm-up is completed!
|
|
=====================================================
|
|
--- Memory usage report : VMCBatched after Warmup ---
|
|
=====================================================
|
|
Available memory on node 0, free + buffers : 86561 MiB
|
|
Memory footprint by rank 0 on node 0 : 194 MiB
|
|
=====================================================
|
|
====================================================
|
|
End of a VMC block
|
|
QMC counter = 8
|
|
time step = 0.05
|
|
reference energy = -2.11149
|
|
reference variance = 0.426169
|
|
====================================================
|
|
=============================================
|
|
--- Memory usage report : VMCBatched ends ---
|
|
=============================================
|
|
Available memory on node 0, free + buffers : 86561 MiB
|
|
Memory footprint by rank 0 on node 0 : 194 MiB
|
|
=============================================
|
|
Execution time = 4.1693e+00
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot
|
|
Using Nonlocal PP in Opt: no
|
|
VMC Eavg = -2.1115e+00
|
|
VMC Evar = 4.2617e-01
|
|
Total weights = 3.2000e+04
|
|
Execution time = 1.3195e+00
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="32000">
|
|
<log>
|
|
energy and target function accumulation statistics:
|
|
|
|
|
|
|
|
Crude block analysis of variance gives: variance = 0.419337635004
|
|
uncertainty = 0.005729984250
|
|
|
|
Now for a blocking analysis of energy uncertainty:
|
|
|
|
error estimate for blocks of size 2^( 1) = 0.003649410647
|
|
error estimate for blocks of size 2^( 2) = 0.003665055480
|
|
error estimate for blocks of size 2^( 3) = 0.003692768665
|
|
error estimate for blocks of size 2^( 4) = 0.003663348357
|
|
error estimate for blocks of size 2^( 5) = 0.003733061905
|
|
error estimate for blocks of size 2^( 6) = 0.004741251625
|
|
error estimate for blocks of size 2^( 7) = 0.005933679365
|
|
error estimate for blocks of size 2^( 8) = 0.007239988517
|
|
|
|
target function = N/A
|
|
le_mean = -2.111492014296
|
|
les_mean = 4.884567546383
|
|
stat err = 0.005411995353
|
|
autocorr = 2.199292192762
|
|
std dev = 0.652816222186
|
|
variance = 0.426169019949
|
|
|
|
|
|
*************************************************************************************************
|
|
Solving the linear method equations on the initial sample with initial energy -2.111492014296e+00
|
|
*************************************************************************************************
|
|
|
|
shift_s 1.56e-02 vec 0 target = -2.121169695834 + 0.00 i delta = -0.009596459895
|
|
shift_s 6.25e-02 vec 0 target = -2.120647409618 + 0.00 i delta = -0.009074173679
|
|
shift_s 2.50e-01 vec 0 target = -2.119094632562 + 0.00 i delta = -0.007521396623
|
|
shift_s 1.56e-02 vec 0 target = -2.153117600673 + 0.00 i delta = -0.041544364734
|
|
shift_s 6.25e-02 vec 0 target = -2.152413390509 + 0.00 i delta = -0.040840154570
|
|
shift_s 2.50e-01 vec 0 target = -2.150001222470 + 0.00 i delta = -0.038427986532
|
|
Execution time = 5.4934e+00
|
|
</log>
|
|
<optVariables href="hybrid_ref.s008.opt.xml">
|
|
CSFcoeff_1 -1.575788e-01 3 1 ON 0
|
|
uu_0 6.483703e-01 1 1 ON 1
|
|
uu_1 3.215144e-01 1 1 ON 2
|
|
uu_2 2.020048e-01 1 1 ON 3
|
|
uu_3 4.209693e-02 1 1 ON 4
|
|
uu_4 1.169614e-01 1 1 ON 5
|
|
uu_5 4.400486e-02 1 1 ON 6
|
|
uu_6 2.697294e-02 1 1 ON 7
|
|
uu_7 8.218259e-03 1 1 ON 8
|
|
uu_8 4.802196e-03 1 1 ON 9
|
|
uu_9 -2.655658e-02 1 1 ON 10
|
|
ud_0 9.625993e-01 1 1 ON 11
|
|
ud_1 6.153343e-01 1 1 ON 12
|
|
ud_2 3.354449e-01 1 1 ON 13
|
|
ud_3 1.429187e-01 1 1 ON 14
|
|
ud_4 4.605819e-02 1 1 ON 15
|
|
ud_5 1.505044e-02 1 1 ON 16
|
|
ud_6 -1.807233e-02 1 1 ON 17
|
|
ud_7 9.793997e-02 1 1 ON 18
|
|
ud_8 1.317386e-01 1 1 ON 19
|
|
ud_9 -9.821414e-03 1 1 ON 20
|
|
eH_0 7.564363e-02 1 1 ON 21
|
|
eH_1 7.611401e-02 1 1 ON 22
|
|
eH_2 -3.913991e-02 1 1 ON 23
|
|
eH_3 -1.293217e-01 1 1 ON 24
|
|
eH_4 -1.571425e-01 1 1 ON 25
|
|
eH_5 -1.413409e-01 1 1 ON 26
|
|
eH_6 -2.028928e-02 1 1 ON 27
|
|
eH_7 -6.540476e-03 1 1 ON 28
|
|
eH_8 1.757841e-02 1 1 ON 29
|
|
eH_9 7.313398e-02 1 1 ON 30
|
|
</optVariables>
|
|
</opt>
|
|
</optimization-report>
|
|
entering engine_start function
|
|
<optimization-report>
|
|
===================================================================
|
|
--- Memory usage report : VMCBatched after initialLogEvaluation ---
|
|
===================================================================
|
|
Available memory on node 0, free + buffers : 86561 MiB
|
|
Memory footprint by rank 0 on node 0 : 194 MiB
|
|
===================================================================
|
|
Warm-up is completed!
|
|
=====================================================
|
|
--- Memory usage report : VMCBatched after Warmup ---
|
|
=====================================================
|
|
Available memory on node 0, free + buffers : 86561 MiB
|
|
Memory footprint by rank 0 on node 0 : 194 MiB
|
|
=====================================================
|
|
====================================================
|
|
End of a VMC block
|
|
QMC counter = 8
|
|
time step = 0.05
|
|
reference energy = -2.10534
|
|
reference variance = 0.437265
|
|
====================================================
|
|
=============================================
|
|
--- Memory usage report : VMCBatched ends ---
|
|
=============================================
|
|
Available memory on node 0, free + buffers : 86561 MiB
|
|
Memory footprint by rank 0 on node 0 : 194 MiB
|
|
=============================================
|
|
Execution time = 4.115
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot
|
|
Using Nonlocal PP in Opt: no
|
|
VMC Eavg = -2.105
|
|
VMC Evar = 0.4373
|
|
Total weights = 3.2e+04
|
|
Execution time = 1.97
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="32000">
|
|
<log>
|
|
|
|
*********************************************************
|
|
Solving the linear method equations on the initial sample
|
|
*********************************************************
|
|
|
|
shift_s 1.56e-02 vec 0 target = -2.105178742336 + 0.00 i delta = 0.006313271959
|
|
shift_s 6.25e-02 vec 0 target = -2.105194762791 + 0.00 i delta = 0.006297251504
|
|
shift_s 2.50e-01 vec 0 target = -2.105240039020 + 0.00 i delta = 0.006251975275
|
|
|
|
|
|
************************************************************
|
|
Updating the guiding function with the middle shift's update
|
|
************************************************************
|
|
|
|
Execution time = 6.086
|
|
</log>
|
|
<optVariables href="hybrid_ref.s008.opt.xml">
|
|
CSFcoeff_1 -1.385224e-01 3 1 ON 0
|
|
uu_0 6.479003e-01 1 1 ON 1
|
|
uu_1 3.173474e-01 1 1 ON 2
|
|
uu_2 1.990696e-01 1 1 ON 3
|
|
uu_3 3.923592e-02 1 1 ON 4
|
|
uu_4 1.149543e-01 1 1 ON 5
|
|
uu_5 4.482229e-02 1 1 ON 6
|
|
uu_6 2.795471e-02 1 1 ON 7
|
|
uu_7 1.040878e-02 1 1 ON 8
|
|
uu_8 9.377060e-03 1 1 ON 9
|
|
uu_9 -2.052498e-02 1 1 ON 10
|
|
ud_0 9.584316e-01 1 1 ON 11
|
|
ud_1 6.108332e-01 1 1 ON 12
|
|
ud_2 3.357614e-01 1 1 ON 13
|
|
ud_3 1.449010e-01 1 1 ON 14
|
|
ud_4 4.681052e-02 1 1 ON 15
|
|
ud_5 1.505027e-02 1 1 ON 16
|
|
ud_6 -1.807270e-02 1 1 ON 17
|
|
ud_7 9.794032e-02 1 1 ON 18
|
|
ud_8 1.317390e-01 1 1 ON 19
|
|
ud_9 -9.821903e-03 1 1 ON 20
|
|
eH_0 7.564407e-02 1 1 ON 21
|
|
eH_1 7.611442e-02 1 1 ON 22
|
|
eH_2 -3.913936e-02 1 1 ON 23
|
|
eH_3 -1.293219e-01 1 1 ON 24
|
|
eH_4 -1.571428e-01 1 1 ON 25
|
|
eH_5 -1.413412e-01 1 1 ON 26
|
|
eH_6 -2.028924e-02 1 1 ON 27
|
|
eH_7 -6.540524e-03 1 1 ON 28
|
|
eH_8 1.757844e-02 1 1 ON 29
|
|
eH_9 7.313442e-02 1 1 ON 30
|
|
</optVariables>
|
|
</opt>
|
|
</optimization-report>
|
|
|
|
*************************************************************
|
|
Generating a new sample based on the updated guiding function
|
|
*************************************************************
|
|
|
|
|
|
******************************************************************
|
|
Comparing different shifts' cost function values on updated sample
|
|
******************************************************************
|
|
|
|
Effective weight of all the samples measured by correlated sampling is 1
|
|
energy and target function accumulation statistics:
|
|
|
|
|
|
|
|
Crude block analysis of variance gives: variance = 0.436401236047
|
|
uncertainty = 0.002517519207
|
|
|
|
Now for a blocking analysis of energy uncertainty:
|
|
|
|
error estimate for blocks of size 2^( 1) = 0.000924139733
|
|
error estimate for blocks of size 2^( 2) = 0.000921516463
|
|
error estimate for blocks of size 2^( 3) = 0.000914571052
|
|
error estimate for blocks of size 2^( 4) = 0.000908038497
|
|
error estimate for blocks of size 2^( 5) = 0.000912559397
|
|
error estimate for blocks of size 2^( 6) = 0.001154371332
|
|
error estimate for blocks of size 2^( 7) = 0.001431836365
|
|
error estimate for blocks of size 2^( 8) = 0.001724474371
|
|
error estimate for blocks of size 2^( 9) = 0.001863675262
|
|
error estimate for blocks of size 2^(10) = 0.002135640252
|
|
error estimate for blocks of size 2^(11) = 0.002394011563
|
|
error estimate for blocks of size 2^(12) = 0.002635090020
|
|
|
|
target function = N/A
|
|
le_mean = -2.105342796598
|
|
les_mean = 4.869732971568
|
|
stat err = 0.002257104274
|
|
autocorr = 5.965252183109
|
|
std dev = 0.661259918929
|
|
variance = 0.437264680382
|
|
|
|
Effective weight of all the samples measured by correlated sampling is 0.996826
|
|
energy and target function accumulation statistics:
|
|
|
|
|
|
|
|
Crude block analysis of variance gives: variance = 0.433936295231
|
|
uncertainty = 0.002474348525
|
|
|
|
Now for a blocking analysis of energy uncertainty:
|
|
|
|
error estimate for blocks of size 2^( 1) = 0.000921478870
|
|
error estimate for blocks of size 2^( 2) = 0.000918914100
|
|
error estimate for blocks of size 2^( 3) = 0.000911629361
|
|
error estimate for blocks of size 2^( 4) = 0.000904197526
|
|
error estimate for blocks of size 2^( 5) = 0.000912546339
|
|
error estimate for blocks of size 2^( 6) = 0.001154414133
|
|
error estimate for blocks of size 2^( 7) = 0.001433124732
|
|
error estimate for blocks of size 2^( 8) = 0.001729638458
|
|
error estimate for blocks of size 2^( 9) = 0.001866680054
|
|
error estimate for blocks of size 2^(10) = 0.002140302357
|
|
error estimate for blocks of size 2^(11) = 0.002410699313
|
|
error estimate for blocks of size 2^(12) = 0.002636253992
|
|
|
|
target function = N/A
|
|
le_mean = -2.105451100969
|
|
les_mean = 4.867674623049
|
|
stat err = 0.002263483929
|
|
autocorr = 6.033716724546
|
|
std dev = 0.659355961888
|
|
variance = 0.434750284477
|
|
|
|
Effective weight of all the samples measured by correlated sampling is 0.997304
|
|
energy and target function accumulation statistics:
|
|
|
|
|
|
|
|
Crude block analysis of variance gives: variance = 0.434098189676
|
|
uncertainty = 0.002477303316
|
|
|
|
Now for a blocking analysis of energy uncertainty:
|
|
|
|
error estimate for blocks of size 2^( 1) = 0.000921654181
|
|
error estimate for blocks of size 2^( 2) = 0.000919032807
|
|
error estimate for blocks of size 2^( 3) = 0.000911742086
|
|
error estimate for blocks of size 2^( 4) = 0.000904358508
|
|
error estimate for blocks of size 2^( 5) = 0.000912402971
|
|
error estimate for blocks of size 2^( 6) = 0.001154221480
|
|
error estimate for blocks of size 2^( 7) = 0.001432779166
|
|
error estimate for blocks of size 2^( 8) = 0.001728924188
|
|
error estimate for blocks of size 2^( 9) = 0.001866053498
|
|
error estimate for blocks of size 2^(10) = 0.002139396590
|
|
error estimate for blocks of size 2^(11) = 0.002408658562
|
|
error estimate for blocks of size 2^(12) = 0.002635367171
|
|
|
|
target function = N/A
|
|
le_mean = -2.105473480533
|
|
les_mean = 4.867934299913
|
|
stat err = 0.002262368955
|
|
autocorr = 6.025480955119
|
|
std dev = 0.659481404352
|
|
variance = 0.434915722687
|
|
|
|
Effective weight of all the samples measured by correlated sampling is 0.998437
|
|
energy and target function accumulation statistics:
|
|
|
|
|
|
|
|
Crude block analysis of variance gives: variance = 0.434580100266
|
|
uncertainty = 0.002485983867
|
|
|
|
Now for a blocking analysis of energy uncertainty:
|
|
|
|
error estimate for blocks of size 2^( 1) = 0.000922175555
|
|
error estimate for blocks of size 2^( 2) = 0.000919441919
|
|
error estimate for blocks of size 2^( 3) = 0.000912164950
|
|
error estimate for blocks of size 2^( 4) = 0.000904938175
|
|
error estimate for blocks of size 2^( 5) = 0.000912132659
|
|
error estimate for blocks of size 2^( 6) = 0.001153854162
|
|
error estimate for blocks of size 2^( 7) = 0.001432034265
|
|
error estimate for blocks of size 2^( 8) = 0.001727205117
|
|
error estimate for blocks of size 2^( 9) = 0.001864659130
|
|
error estimate for blocks of size 2^(10) = 0.002137358410
|
|
error estimate for blocks of size 2^(11) = 0.002403609835
|
|
error estimate for blocks of size 2^(12) = 0.002633621361
|
|
|
|
target function = N/A
|
|
le_mean = -2.105509145090
|
|
les_mean = 4.868576679751
|
|
stat err = 0.002259812184
|
|
autocorr = 6.005073514566
|
|
std dev = 0.659854468571
|
|
variance = 0.435407919693
|
|
|
|
|
|
shift_i shift_s max param change cost function value
|
|
------------ ------------ -------------------- --------------------
|
|
N/A N/A N/A -2.105342796598 initial
|
|
1.5625e-04 1.5625e-02 2.0624e-02 -2.105451100969
|
|
6.2500e-04 6.2500e-02 1.9056e-02 -2.105473480533
|
|
2.5000e-03 2.5000e-01 1.4615e-02 -2.105509145090 <--
|
|
|
|
*****************************************************************************
|
|
Applying the update for shift_i = 2.5000e-03 and shift_s = 2.5000e-01
|
|
*****************************************************************************
|
|
|
|
Execution time = 8.6566e+00
|
|
</log>
|
|
<optVariables href="hybrid_ref.s008.opt.xml">
|
|
CSFcoeff_1 -1.429642e-01 3 1 ON 0
|
|
uu_0 6.480098e-01 1 1 ON 1
|
|
uu_1 3.183187e-01 1 1 ON 2
|
|
uu_2 1.997537e-01 1 1 ON 3
|
|
uu_3 3.990279e-02 1 1 ON 4
|
|
uu_4 1.154222e-01 1 1 ON 5
|
|
uu_5 4.463176e-02 1 1 ON 6
|
|
uu_6 2.772587e-02 1 1 ON 7
|
|
uu_7 9.898199e-03 1 1 ON 8
|
|
uu_8 8.310721e-03 1 1 ON 9
|
|
uu_9 -2.193086e-02 1 1 ON 10
|
|
ud_0 9.594030e-01 1 1 ON 11
|
|
ud_1 6.118824e-01 1 1 ON 12
|
|
ud_2 3.356876e-01 1 1 ON 13
|
|
ud_3 1.444389e-01 1 1 ON 14
|
|
ud_4 4.663516e-02 1 1 ON 15
|
|
ud_5 1.505031e-02 1 1 ON 16
|
|
ud_6 -1.807261e-02 1 1 ON 17
|
|
ud_7 9.794024e-02 1 1 ON 18
|
|
ud_8 1.317389e-01 1 1 ON 19
|
|
ud_9 -9.821789e-03 1 1 ON 20
|
|
eH_0 7.564397e-02 1 1 ON 21
|
|
eH_1 7.611432e-02 1 1 ON 22
|
|
eH_2 -3.913949e-02 1 1 ON 23
|
|
eH_3 -1.293219e-01 1 1 ON 24
|
|
eH_4 -1.571427e-01 1 1 ON 25
|
|
eH_5 -1.413411e-01 1 1 ON 26
|
|
eH_6 -2.028925e-02 1 1 ON 27
|
|
eH_7 -6.540513e-03 1 1 ON 28
|
|
eH_8 1.757843e-02 1 1 ON 29
|
|
eH_9 7.313432e-02 1 1 ON 30
|
|
</optVariables>
|
|
</opt>
|
|
</optimization-report>
|
|
Finished a hybrid step
|
|
QMC Execution time = 14.16 secs
|
|
|
|
========================================
|
|
Reading VMC driver XML input section
|
|
========================================
|
|
Random walking with drift
|
|
Adding a default LocalEnergyEstimator for the MainEstimator
|
|
EstimatorManager setup for this section:
|
|
Main Estimator: LocalEnergy
|
|
|
|
=========================================================
|
|
Start VMCBatched
|
|
File Root hybrid_ref.s009
|
|
=========================================================
|
|
==============================================================
|
|
--- Memory usage report : VMCBatched before initialization ---
|
|
==============================================================
|
|
Available memory on node 0, free + buffers : 86583 MiB
|
|
Memory footprint by rank 0 on node 0 : 194 MiB
|
|
==============================================================
|
|
VMCBatched Driver running with
|
|
total_walkers = 16
|
|
walkers_per_rank = [16]
|
|
num_crowds = 16
|
|
on rank 0, walkers_per_crowd = [1(x16)]
|
|
|
|
===================================================================
|
|
--- Memory usage report : VMCBatched after initialLogEvaluation ---
|
|
===================================================================
|
|
Available memory on node 0, free + buffers : 86583 MiB
|
|
Memory footprint by rank 0 on node 0 : 194 MiB
|
|
===================================================================
|
|
Warm-up is completed!
|
|
=====================================================
|
|
--- Memory usage report : VMCBatched after Warmup ---
|
|
=====================================================
|
|
Available memory on node 0, free + buffers : 86583 MiB
|
|
Memory footprint by rank 0 on node 0 : 194 MiB
|
|
=====================================================
|
|
====================================================
|
|
End of a VMC block
|
|
QMC counter = 9
|
|
time step = 0.05
|
|
reference energy = -2.10456
|
|
reference variance = 0.426941
|
|
====================================================
|
|
=============================================
|
|
--- Memory usage report : VMCBatched ends ---
|
|
=============================================
|
|
Available memory on node 0, free + buffers : 86882 MiB
|
|
Memory footprint by rank 0 on node 0 : 194 MiB
|
|
=============================================
|
|
QMC Execution time = 1212 secs
|
|
Total Execution time = 1285 secs
|
|
|
|
=========================================================
|
|
A new xml input file : hybrid_ref.s009.cont.xml
|
|
|
|
Use --enable-timers=<value> command line option to increase or decrease level of timing information
|
|
Stack timer profile
|
|
Timer Inclusive_time Exclusive_time Calls Time_per_call
|
|
Total 1285.5208 0.0012 1 1285.520808296
|
|
QMCLinearOptimizeBatched 73.5442 0.0198 1 73.544200217
|
|
VMCBatched 73.5244 73.5244 9 8.169376226
|
|
Startup 0.0360 0.0360 1 0.035980882
|
|
VMCBatched 1211.9394 1211.9394 1 1211.939401675
|
|
|
|
QMCPACK execution completed successfully
|