mirror of https://github.com/QMCPACK/qmcpack.git
2538 lines
100 KiB
Plaintext
2538 lines
100 KiB
Plaintext
Input file(s): optm-descent.xml
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=====================================================
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QMCPACK 3.8.9
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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: optimization_methods
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Last git commit: 75853c2199b7ed1f0f9e42d6dcf0ad1e38361321-dirty
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Last git commit date: Tue Oct 1 22:39:02 2019 -0700
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Last git commit subject: Fix complex and mixed precision build
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=====================================================
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Global options
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Total number of MPI ranks = 4
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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 = 4
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MPI ranks per node = 4
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OMP 1st level threads = 1
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OMP nested threading disabled or only 1 thread on the 2nd level
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Precision used in this calculation, see definitions in the manual:
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Base precision = double
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Full precision = double
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Structure-of-arrays (SoA) optimization enabled
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Input XML = optm-descent.xml
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Project = descent_ref
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date = 2019-10-02 16:11:26 PDT
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host = airbears2-10-142-8-234.airbears2.1918.berkeley.edu
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Random Number
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-------------
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Offset for the random number seeds based on time: 670
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Range of prime numbers to use as seeds over processors and threads = 5011-5051
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Particle Set
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------------
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Name: e
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All the species have the same mass 1
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Particle set size: 4
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Particle Set
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------------
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Name: ion0
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All the species have the same mass 1
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Particle set size: 4
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Wavefunction setup:
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-------------------
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Name: psi0
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Created SPOSet builder named 'LCAOBSet' of type molecularorbital
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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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Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).
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spo_name = spo-up
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Building SPOSet 'spo-up' with 'LCAOBSet' basis set.
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Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).
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spo_name = spo-dn
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Building SPOSet 'spo-dn' with 'LCAOBSet' basis set.
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Using Bryan's algorithm for MultiSlaterDeterminant expansion.
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Creating base determinant (up) for MSD expansion.
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Creating base determinant (down) for MSD expansion.
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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 up determinants.
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Found 2 unique down determinants.
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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 MultiSlaterDeterminantFast
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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
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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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QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
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QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
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QMCHamiltonian::addOperatorType added type coulomb named ElecElec
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QMCHamiltonian::addOperator IonElec to H, physical Hamiltonian
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QMCHamiltonian::addOperatorType added type coulomb named IonElec
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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
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Initialization Execution time = 0.005841 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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Kinetic Kinetic energy
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ElecElec CoulombAB source=e
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IonElec CoulombAA source/target ion0
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IonIon CoulombAA source/target ion0
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Loop execution max-interations = 9
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=========================================================
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Start QMCFixedSampleLinearOptimize
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File Root descent_ref.s000 append = no
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=========================================================
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Skip QMCDriver::putQMCInfo
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Resetting Properties of the walkers 1 x 13
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Adding 1 walkers to 0 existing sets
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Total number of walkers: 4.0000000000e+00
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Total weight: 4.0000000000e+00
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=========================================================
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Start VMC
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File Root descent_ref.s000 append = no
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=========================================================
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Resetting walkers
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Using the current 1 walkers.
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Total number of walkers: 4.0000000000e+00
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Total weight: 4.0000000000e+00
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Resetting Properties of the walkers 1 x 13
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<vmc function="put">
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qmc_counter=0 my_counter=0
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time step = 5.0000000000e-02
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blocks = 2000
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steps = 3
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substeps = 1
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current = 0
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target samples = 2.0000000000e+04
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walkers/mpi = 1
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stepsbetweensamples = 1
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<parameter name="blocks" condition="int">2000</parameter>
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<parameter name="blocks_between_recompute" condition="int">0</parameter>
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<parameter name="check_properties" condition="int">100</parameter>
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<parameter name="checkproperties" condition="int">100</parameter>
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<parameter name="current" condition="int">0</parameter>
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<parameter name="dmcwalkersperthread" condition="real">5.0000000000e+03</parameter>
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<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
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<parameter name="record_configs" condition="int">0</parameter>
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<parameter name="record_walkers" condition="int">1</parameter>
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<parameter name="recordconfigs" condition="int">0</parameter>
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<parameter name="recordwalkers" condition="int">1</parameter>
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<parameter name="rewind" condition="int">0</parameter>
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<parameter name="samples" condition="real">2.0000000000e+04</parameter>
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<parameter name="samplesperthread" condition="real">5.0000000000e+03</parameter>
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<parameter name="steps" condition="int">3</parameter>
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<parameter name="stepsbetweensamples" condition="int">1</parameter>
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<parameter name="store_configs" condition="int">0</parameter>
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<parameter name="storeconfigs" condition="int">0</parameter>
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<parameter name="sub_steps" condition="int">1</parameter>
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<parameter name="substeps" condition="int">1</parameter>
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<parameter name="tau" condition="au">5.0000000000e-02</parameter>
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<parameter name="time_step" condition="au">5.0000000000e-02</parameter>
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<parameter name="timestep" condition="au">5.0000000000e-02</parameter>
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<parameter name="use_drift" condition="string">no</parameter>
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<parameter name="usedrift" condition="string">no</parameter>
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<parameter name="walkers" condition="int">1</parameter>
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<parameter name="warmup_steps" condition="int">1000</parameter>
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<parameter name="warmupsteps" condition="int">1000</parameter>
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DumpConfig==false Nothing (configurations, state) will be saved.
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Walker Samples are dumped every 1 steps.
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</vmc>
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Set drift_modifier UNR parameter a = 1.0000000000e+00
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Using QMCCostFunction::QMCCostFunction
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Set drift_modifier UNR parameter a = 1.0000000000e+00
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<optimization-report>
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<vmc stage="main" blocks="2000">
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Initial partition of walkers 0 1
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Using Particle by Particle moves
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Walker moves without drift
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Total Sample Size =20000
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Walker distribution on root = 0 1
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===== Memory Usage after the buffer registration =====
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Available memory on node 0, free + buffers : 0 MB
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Memory footprint by rank 0 on node 0 : 0 MB
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==================================================
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Anonymous Buffer size per walker : 1704 Bytes.
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MEMORY increase 0 MB VMC::resetRun
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====================================================
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SimpleFixedNodeBranch::finalize after a VMC block
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QMC counter = 0
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time step = 0.05
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reference energy = -2.56759
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reference variance = 0.0479194
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====================================================
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Execution time = 9.9191e-02
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</vmc>
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<opt stage="setup">
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<log>
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Reading configurations from h5FileRoot descent_ref.s000
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QMCCostFunction is created with 1 threads.
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Using Nonlocal PP in Opt: no
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Number of samples loaded to each thread : 5000
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VMC Eavg = -2.0003e+00
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VMC Evar = 2.1017e-01
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Total weights = 2.0000e+04
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Execution time = 5.2411e-02
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</log>
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</opt>
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<opt stage="main" walkers="20000">
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<log>
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entering engine_start function
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<optimization-report>
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<vmc stage="main" blocks="2000">
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Cannot make clones again. Use existing 1 clones
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Initial partition of walkers 0 1
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Using Particle by Particle moves
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Walker moves without drift
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Total Sample Size =20000
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Walker distribution on root = 0 1
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===== Memory Usage after the buffer registration =====
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Available memory on node 0, free + buffers : 0 MB
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Memory footprint by rank 0 on node 0 : 0 MB
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==================================================
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====================================================
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SimpleFixedNodeBranch::finalize after a VMC block
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QMC counter = 0
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time step = 0.05
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reference energy = -2.98192
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reference variance = 1.20244
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====================================================
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Execution time = 9.1194e-02
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</vmc>
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<opt stage="setup">
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<log>
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Reading configurations from h5FileRoot descent_ref.s000
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Using Nonlocal PP in Opt: no
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Number of samples loaded to each thread : 5000
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VMC Eavg = -2.0787e+00
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VMC Evar = 1.5748e-01
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Total weights = 2.0000e+04
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e_sum: -4.1575e+04
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w_sum: 2.0000e+04
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e_avg: -2.0787e+00
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e_square_sum: 8.9572e+04
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e_square_avg: 4.4786e+00
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e_var: 1.5748e-01
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Parameter # 0 Hamiltonian term: 1.2689e+00
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Parameter # 0 Overlap term: -6.6885e-01
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Parameter # 1 Hamiltonian term: 2.0697e-03
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Parameter # 1 Overlap term: -4.2028e-04
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Parameter # 2 Hamiltonian term: 2.3732e-02
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Parameter # 2 Overlap term: -1.2148e-02
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Parameter # 3 Hamiltonian term: 1.6308e-01
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Parameter # 3 Overlap term: -8.0824e-02
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Parameter # 4 Hamiltonian term: 4.9735e-01
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Parameter # 4 Overlap term: -2.3169e-01
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Parameter # 5 Hamiltonian term: 7.7177e-01
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Parameter # 5 Overlap term: -3.6906e-01
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Parameter # 6 Hamiltonian term: 7.9760e-01
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Parameter # 6 Overlap term: -4.0360e-01
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Parameter # 7 Hamiltonian term: 7.6633e-01
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Parameter # 7 Overlap term: -3.7847e-01
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Parameter # 8 Hamiltonian term: 6.3022e-01
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Parameter # 8 Overlap term: -2.8748e-01
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Parameter # 9 Hamiltonian term: 3.3242e-01
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Parameter # 9 Overlap term: -1.5587e-01
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Parameter # 10 Hamiltonian term: 1.2435e-01
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Parameter # 10 Overlap term: -6.0177e-02
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Parameter # 11 Hamiltonian term: 4.8692e-02
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Parameter # 11 Overlap term: -2.7092e-02
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Parameter # 12 Hamiltonian term: 4.5654e-01
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Parameter # 12 Overlap term: -2.0722e-01
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Parameter # 13 Hamiltonian term: 1.1581e+00
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Parameter # 13 Overlap term: -5.7540e-01
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Parameter # 14 Hamiltonian term: 1.6808e+00
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Parameter # 14 Overlap term: -8.3557e-01
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Parameter # 15 Hamiltonian term: 1.6006e+00
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Parameter # 15 Overlap term: -7.3866e-01
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Parameter # 16 Hamiltonian term: 1.0594e+00
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Parameter # 16 Overlap term: -5.1838e-01
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Parameter # 17 Hamiltonian term: 8.6532e-01
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Parameter # 17 Overlap term: -4.1682e-01
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Parameter # 18 Hamiltonian term: 7.4268e-01
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Parameter # 18 Overlap term: -3.5157e-01
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Parameter # 19 Hamiltonian term: 4.2508e-01
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Parameter # 19 Overlap term: -2.1445e-01
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Parameter # 20 Hamiltonian term: 1.9659e-01
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Parameter # 20 Overlap term: -8.0747e-02
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Parameter # 21 Hamiltonian term: 3.2797e-01
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Parameter # 21 Overlap term: -1.4101e-01
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Parameter # 22 Hamiltonian term: 1.4688e+00
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Parameter # 22 Overlap term: -7.0029e-01
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Parameter # 23 Hamiltonian term: 2.3943e+00
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Parameter # 23 Overlap term: -1.2115e+00
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Parameter # 24 Hamiltonian term: 2.6785e+00
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Parameter # 24 Overlap term: -1.3295e+00
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Parameter # 25 Hamiltonian term: 2.8481e+00
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Parameter # 25 Overlap term: -1.3166e+00
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Parameter # 26 Hamiltonian term: 2.9354e+00
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Parameter # 26 Overlap term: -1.4169e+00
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Parameter # 27 Hamiltonian term: 3.1753e+00
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Parameter # 27 Overlap term: -1.5882e+00
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Parameter # 28 Hamiltonian term: 3.3914e+00
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Parameter # 28 Overlap term: -1.5371e+00
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Parameter # 29 Hamiltonian term: 2.5596e+00
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Parameter # 29 Overlap term: -1.2459e+00
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Parameter # 30 Hamiltonian term: 1.7329e+00
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Parameter # 30 Overlap term: -8.6164e-01
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Execution time = 5.6152e-02
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</log>
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</opt>
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<opt stage="main" walkers="20000">
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<log>
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Number of Parameters: 31
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Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03
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Using RMSprop
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Execution time = 1.4740e-01
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</log>
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<optVariables href="descent_ref.s000.opt.xml">
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CSFcoeff_1 -5.203236e-01 3 1 ON 0
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uu_0 5.680152e-01 1 1 ON 1
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uu_1 3.699168e-01 1 1 ON 2
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uu_2 2.108928e-01 1 1 ON 3
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uu_3 9.264484e-02 1 1 ON 4
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uu_4 5.267766e-03 1 1 ON 5
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uu_5 -3.322686e-02 1 1 ON 6
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uu_6 -2.480111e-02 1 1 ON 7
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uu_7 8.538083e-03 1 1 ON 8
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uu_8 3.761883e-02 1 1 ON 9
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uu_9 2.979774e-02 1 1 ON 10
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ud_0 9.168168e-01 1 1 ON 11
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ud_1 5.756110e-01 1 1 ON 12
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ud_2 3.466202e-01 1 1 ON 13
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ud_3 1.897740e-01 1 1 ON 14
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ud_4 8.734505e-02 1 1 ON 15
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ud_5 3.485802e-02 1 1 ON 16
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ud_6 3.709158e-02 1 1 ON 17
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ud_7 6.352801e-02 1 1 ON 18
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ud_8 7.724658e-02 1 1 ON 19
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ud_9 5.823095e-02 1 1 ON 20
|
|
eH_0 1.533024e-02 1 1 ON 21
|
|
eH_1 2.932980e-02 1 1 ON 22
|
|
eH_2 -1.130565e-01 1 1 ON 23
|
|
eH_3 -9.435235e-02 1 1 ON 24
|
|
eH_4 -1.065392e-01 1 1 ON 25
|
|
eH_5 -7.818052e-02 1 1 ON 26
|
|
eH_6 -3.614792e-02 1 1 ON 27
|
|
eH_7 -7.220061e-03 1 1 ON 28
|
|
eH_8 8.405884e-03 1 1 ON 29
|
|
eH_9 4.966083e-03 1 1 ON 30
|
|
</optVariables>
|
|
Restore the number of walkers to 1, removing 0 walkers.
|
|
</opt>
|
|
</optimization-report>
|
|
QMC Execution time = 0.2998 secs
|
|
|
|
=========================================================
|
|
Start QMCFixedSampleLinearOptimize
|
|
File Root descent_ref.s001 append = no
|
|
=========================================================
|
|
Skip QMCDriver::putQMCInfo
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
=========================================================
|
|
Start VMC
|
|
File Root descent_ref.s001 append = no
|
|
=========================================================
|
|
Using existing walkers
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
<vmc function="put">
|
|
qmc_counter=1 my_counter=0
|
|
time step = 0.05
|
|
blocks = 2000
|
|
steps = 3
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 2e+04
|
|
walkers/mpi = 1
|
|
|
|
stepsbetweensamples = 1
|
|
<parameter name="blocks" condition="int">2000</parameter>
|
|
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
|
<parameter name="check_properties" condition="int">100</parameter>
|
|
<parameter name="checkproperties" condition="int">100</parameter>
|
|
<parameter name="current" condition="int">0</parameter>
|
|
<parameter name="dmcwalkersperthread" condition="real">5000</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">1</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">1</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">2e+04</parameter>
|
|
<parameter name="samplesperthread" condition="real">5000</parameter>
|
|
<parameter name="steps" condition="int">3</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">1</parameter>
|
|
<parameter name="store_configs" condition="int">0</parameter>
|
|
<parameter name="storeconfigs" condition="int">0</parameter>
|
|
<parameter name="sub_steps" condition="int">1</parameter>
|
|
<parameter name="substeps" condition="int">1</parameter>
|
|
<parameter name="tau" condition="au">0.05</parameter>
|
|
<parameter name="time_step" condition="au">0.05</parameter>
|
|
<parameter name="timestep" condition="au">0.05</parameter>
|
|
<parameter name="use_drift" condition="string">no</parameter>
|
|
<parameter name="usedrift" condition="string">no</parameter>
|
|
<parameter name="walkers" condition="int">1</parameter>
|
|
<parameter name="warmup_steps" condition="int">1000</parameter>
|
|
<parameter name="warmupsteps" condition="int">1000</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 1 steps.
|
|
</vmc>
|
|
Restarting, cummulative properties:
|
|
energy = -2.775
|
|
variance = 0
|
|
r2accepted = 1e-10
|
|
r2proposed = 1e-10
|
|
Set drift_modifier UNR parameter a = 1
|
|
Using QMCCostFunction::QMCCostFunction
|
|
Set drift_modifier UNR parameter a = 1.0000e+00
|
|
EstimatorManagerBase::add replace LocalEnergy estimator.
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="2000">
|
|
Cannot make clones again. Use existing 1 clones
|
|
Initial partition of walkers 0 1
|
|
|
|
Using Particle by Particle moves
|
|
Walker moves without drift
|
|
Total Sample Size =20000
|
|
Walker distribution on root = 0 1
|
|
===== Memory Usage after the buffer registration =====
|
|
Available memory on node 0, free + buffers : 0 MB
|
|
Memory footprint by rank 0 on node 0 : 0 MB
|
|
==================================================
|
|
Anonymous Buffer size per walker : 1704 Bytes.
|
|
MEMORY increase 0 MB VMC::resetRun
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 1
|
|
time step = 0.05
|
|
reference energy = -2.14405
|
|
reference variance = 0.0266808
|
|
====================================================
|
|
Execution time = 1.0780e-01
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot descent_ref.s001
|
|
QMCCostFunction is created with 1 threads.
|
|
Using Nonlocal PP in Opt: no
|
|
Number of samples loaded to each thread : 5000
|
|
VMC Eavg = -2.0372e+00
|
|
VMC Evar = 1.6758e-01
|
|
Total weights = 2.0000e+04
|
|
Execution time = 5.5911e-02
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="20000">
|
|
<log>
|
|
entering engine_start function
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="2000">
|
|
Cannot make clones again. Use existing 1 clones
|
|
Initial partition of walkers 0 1
|
|
Using Particle by Particle moves
|
|
Walker moves without drift
|
|
Total Sample Size =20000
|
|
Walker distribution on root = 0 1
|
|
===== Memory Usage after the buffer registration =====
|
|
Available memory on node 0, free + buffers : 0 MB
|
|
Memory footprint by rank 0 on node 0 : 0 MB
|
|
==================================================
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 1
|
|
time step = 0.05
|
|
reference energy = -2.2591
|
|
reference variance = 0.0780753
|
|
====================================================
|
|
Execution time = 1.0179e-01
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot descent_ref.s001
|
|
Using Nonlocal PP in Opt: no
|
|
Number of samples loaded to each thread : 5000
|
|
VMC Eavg = -2.0520e+00
|
|
VMC Evar = 1.9836e-01
|
|
Total weights = 2.0000e+04
|
|
e_sum: -4.1041e+04
|
|
w_sum: 2.0000e+04
|
|
e_avg: -2.0520e+00
|
|
e_square_sum: 8.8185e+04
|
|
e_square_avg: 4.4093e+00
|
|
e_var: 1.9836e-01
|
|
Parameter # 0 Hamiltonian term: 1.4878e+00
|
|
Parameter # 0 Overlap term: -8.0313e-01
|
|
Parameter # 1 Hamiltonian term: 2.3290e-03
|
|
Parameter # 1 Overlap term: -5.5453e-04
|
|
Parameter # 2 Hamiltonian term: 3.3174e-02
|
|
Parameter # 2 Overlap term: -1.4244e-02
|
|
Parameter # 3 Hamiltonian term: 2.1540e-01
|
|
Parameter # 3 Overlap term: -9.2525e-02
|
|
Parameter # 4 Hamiltonian term: 5.1789e-01
|
|
Parameter # 4 Overlap term: -2.6168e-01
|
|
Parameter # 5 Hamiltonian term: 7.7310e-01
|
|
Parameter # 5 Overlap term: -3.8623e-01
|
|
Parameter # 6 Hamiltonian term: 7.7185e-01
|
|
Parameter # 6 Overlap term: -3.9408e-01
|
|
Parameter # 7 Hamiltonian term: 7.4957e-01
|
|
Parameter # 7 Overlap term: -3.5753e-01
|
|
Parameter # 8 Hamiltonian term: 5.7229e-01
|
|
Parameter # 8 Overlap term: -2.7508e-01
|
|
Parameter # 9 Hamiltonian term: 2.9201e-01
|
|
Parameter # 9 Overlap term: -1.4723e-01
|
|
Parameter # 10 Hamiltonian term: 1.2374e-01
|
|
Parameter # 10 Overlap term: -4.9634e-02
|
|
Parameter # 11 Hamiltonian term: 5.1125e-02
|
|
Parameter # 11 Overlap term: -2.8180e-02
|
|
Parameter # 12 Hamiltonian term: 4.2028e-01
|
|
Parameter # 12 Overlap term: -2.0514e-01
|
|
Parameter # 13 Hamiltonian term: 1.1368e+00
|
|
Parameter # 13 Overlap term: -5.3700e-01
|
|
Parameter # 14 Hamiltonian term: 1.6027e+00
|
|
Parameter # 14 Overlap term: -7.9665e-01
|
|
Parameter # 15 Hamiltonian term: 1.4929e+00
|
|
Parameter # 15 Overlap term: -7.4285e-01
|
|
Parameter # 16 Hamiltonian term: 1.1206e+00
|
|
Parameter # 16 Overlap term: -5.1714e-01
|
|
Parameter # 17 Hamiltonian term: 8.9121e-01
|
|
Parameter # 17 Overlap term: -4.2683e-01
|
|
Parameter # 18 Hamiltonian term: 7.5295e-01
|
|
Parameter # 18 Overlap term: -3.7495e-01
|
|
Parameter # 19 Hamiltonian term: 4.5598e-01
|
|
Parameter # 19 Overlap term: -2.3405e-01
|
|
Parameter # 20 Hamiltonian term: 1.9539e-01
|
|
Parameter # 20 Overlap term: -9.7931e-02
|
|
Parameter # 21 Hamiltonian term: 2.1936e-01
|
|
Parameter # 21 Overlap term: -1.5089e-01
|
|
Parameter # 22 Hamiltonian term: 1.4341e+00
|
|
Parameter # 22 Overlap term: -7.0277e-01
|
|
Parameter # 23 Hamiltonian term: 2.3967e+00
|
|
Parameter # 23 Overlap term: -1.1757e+00
|
|
Parameter # 24 Hamiltonian term: 2.6876e+00
|
|
Parameter # 24 Overlap term: -1.2922e+00
|
|
Parameter # 25 Hamiltonian term: 2.8494e+00
|
|
Parameter # 25 Overlap term: -1.3170e+00
|
|
Parameter # 26 Hamiltonian term: 2.8902e+00
|
|
Parameter # 26 Overlap term: -1.4381e+00
|
|
Parameter # 27 Hamiltonian term: 3.2290e+00
|
|
Parameter # 27 Overlap term: -1.6055e+00
|
|
Parameter # 28 Hamiltonian term: 3.1705e+00
|
|
Parameter # 28 Overlap term: -1.5649e+00
|
|
Parameter # 29 Hamiltonian term: 2.5670e+00
|
|
Parameter # 29 Overlap term: -1.2385e+00
|
|
Parameter # 30 Hamiltonian term: 1.7142e+00
|
|
Parameter # 30 Overlap term: -8.4399e-01
|
|
Execution time = 6.0854e-02
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="20000">
|
|
<log>
|
|
Number of Parameters: 31
|
|
Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03
|
|
Using RMSprop
|
|
Execution time = 1.6268e-01
|
|
</log>
|
|
<optVariables href="descent_ref.s001.opt.xml">
|
|
CSFcoeff_1 -5.189112e-01 3 1 ON 0
|
|
uu_0 5.668585e-01 1 1 ON 1
|
|
uu_1 3.675125e-01 1 1 ON 2
|
|
uu_2 2.077087e-01 1 1 ON 3
|
|
uu_3 9.403135e-02 1 1 ON 4
|
|
uu_4 8.272506e-03 1 1 ON 5
|
|
uu_5 -3.220448e-02 1 1 ON 6
|
|
uu_6 -2.573637e-02 1 1 ON 7
|
|
uu_7 8.263630e-03 1 1 ON 8
|
|
uu_8 3.899180e-02 1 1 ON 9
|
|
uu_9 2.613938e-02 1 1 ON 10
|
|
ud_0 9.178463e-01 1 1 ON 11
|
|
ud_1 5.756580e-01 1 1 ON 12
|
|
ud_2 3.455225e-01 1 1 ON 13
|
|
ud_3 1.904302e-01 1 1 ON 14
|
|
ud_4 8.796550e-02 1 1 ON 15
|
|
ud_5 3.214110e-02 1 1 ON 16
|
|
ud_6 3.350231e-02 1 1 ON 17
|
|
ud_7 6.507895e-02 1 1 ON 18
|
|
ud_8 7.857426e-02 1 1 ON 19
|
|
ud_9 5.848393e-02 1 1 ON 20
|
|
eH_0 1.775276e-02 1 1 ON 21
|
|
eH_1 3.007656e-02 1 1 ON 22
|
|
eH_2 -1.129692e-01 1 1 ON 23
|
|
eH_3 -9.491334e-02 1 1 ON 24
|
|
eH_4 -1.079581e-01 1 1 ON 25
|
|
eH_5 -7.488669e-02 1 1 ON 26
|
|
eH_6 -3.559180e-02 1 1 ON 27
|
|
eH_7 -6.857299e-03 1 1 ON 28
|
|
eH_8 7.390757e-03 1 1 ON 29
|
|
eH_9 5.303859e-03 1 1 ON 30
|
|
</optVariables>
|
|
Restore the number of walkers to 1, removing 0 walkers.
|
|
</opt>
|
|
</optimization-report>
|
|
QMC Execution time = 0.3272 secs
|
|
|
|
=========================================================
|
|
Start QMCFixedSampleLinearOptimize
|
|
File Root descent_ref.s002 append = no
|
|
=========================================================
|
|
Skip QMCDriver::putQMCInfo
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
=========================================================
|
|
Start VMC
|
|
File Root descent_ref.s002 append = no
|
|
=========================================================
|
|
Using existing walkers
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
<vmc function="put">
|
|
qmc_counter=2 my_counter=0
|
|
time step = 0.05
|
|
blocks = 2000
|
|
steps = 3
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 2e+04
|
|
walkers/mpi = 1
|
|
|
|
stepsbetweensamples = 1
|
|
<parameter name="blocks" condition="int">2000</parameter>
|
|
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
|
<parameter name="check_properties" condition="int">100</parameter>
|
|
<parameter name="checkproperties" condition="int">100</parameter>
|
|
<parameter name="current" condition="int">0</parameter>
|
|
<parameter name="dmcwalkersperthread" condition="real">5000</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">1</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">1</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">2e+04</parameter>
|
|
<parameter name="samplesperthread" condition="real">5000</parameter>
|
|
<parameter name="steps" condition="int">3</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">1</parameter>
|
|
<parameter name="store_configs" condition="int">0</parameter>
|
|
<parameter name="storeconfigs" condition="int">0</parameter>
|
|
<parameter name="sub_steps" condition="int">1</parameter>
|
|
<parameter name="substeps" condition="int">1</parameter>
|
|
<parameter name="tau" condition="au">0.05</parameter>
|
|
<parameter name="time_step" condition="au">0.05</parameter>
|
|
<parameter name="timestep" condition="au">0.05</parameter>
|
|
<parameter name="use_drift" condition="string">no</parameter>
|
|
<parameter name="usedrift" condition="string">no</parameter>
|
|
<parameter name="walkers" condition="int">1</parameter>
|
|
<parameter name="warmup_steps" condition="int">1000</parameter>
|
|
<parameter name="warmupsteps" condition="int">1000</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 1 steps.
|
|
</vmc>
|
|
Restarting, cummulative properties:
|
|
energy = -2.488
|
|
variance = 0
|
|
r2accepted = 1e-10
|
|
r2proposed = 1e-10
|
|
Set drift_modifier UNR parameter a = 1
|
|
Using QMCCostFunction::QMCCostFunction
|
|
Set drift_modifier UNR parameter a = 1.0000e+00
|
|
EstimatorManagerBase::add replace LocalEnergy estimator.
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="2000">
|
|
Cannot make clones again. Use existing 1 clones
|
|
Initial partition of walkers 0 1
|
|
|
|
Using Particle by Particle moves
|
|
Walker moves without drift
|
|
Total Sample Size =20000
|
|
Walker distribution on root = 0 1
|
|
===== Memory Usage after the buffer registration =====
|
|
Available memory on node 0, free + buffers : 0 MB
|
|
Memory footprint by rank 0 on node 0 : 0 MB
|
|
==================================================
|
|
Anonymous Buffer size per walker : 1704 Bytes.
|
|
MEMORY increase 0 MB VMC::resetRun
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 2
|
|
time step = 0.05
|
|
reference energy = -1.88191
|
|
reference variance = 0.215827
|
|
====================================================
|
|
Execution time = 1.0931e-01
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot descent_ref.s002
|
|
QMCCostFunction is created with 1 threads.
|
|
Using Nonlocal PP in Opt: no
|
|
Number of samples loaded to each thread : 5000
|
|
VMC Eavg = -2.0760e+00
|
|
VMC Evar = 1.8412e-01
|
|
Total weights = 2.0000e+04
|
|
Execution time = 5.7983e-02
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="20000">
|
|
<log>
|
|
entering engine_start function
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="2000">
|
|
Cannot make clones again. Use existing 1 clones
|
|
Initial partition of walkers 0 1
|
|
Using Particle by Particle moves
|
|
Walker moves without drift
|
|
Total Sample Size =20000
|
|
Walker distribution on root = 0 1
|
|
===== Memory Usage after the buffer registration =====
|
|
Available memory on node 0, free + buffers : 0 MB
|
|
Memory footprint by rank 0 on node 0 : 0 MB
|
|
==================================================
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 2
|
|
time step = 0.05
|
|
reference energy = -1.67476
|
|
reference variance = 0.878929
|
|
====================================================
|
|
Execution time = 1.0514e-01
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot descent_ref.s002
|
|
Using Nonlocal PP in Opt: no
|
|
Number of samples loaded to each thread : 5000
|
|
VMC Eavg = -2.0957e+00
|
|
VMC Evar = 1.7056e-01
|
|
Total weights = 2.0000e+04
|
|
e_sum: -4.1914e+04
|
|
w_sum: 2.0000e+04
|
|
e_avg: -2.0957e+00
|
|
e_square_sum: 9.1249e+04
|
|
e_square_avg: 4.5624e+00
|
|
e_var: 1.7056e-01
|
|
Parameter # 0 Hamiltonian term: 1.3731e+00
|
|
Parameter # 0 Overlap term: -7.1869e-01
|
|
Parameter # 1 Hamiltonian term: -9.3786e-04
|
|
Parameter # 1 Overlap term: -8.9036e-04
|
|
Parameter # 2 Hamiltonian term: 2.8611e-02
|
|
Parameter # 2 Overlap term: -1.5055e-02
|
|
Parameter # 3 Hamiltonian term: 1.9780e-01
|
|
Parameter # 3 Overlap term: -8.8281e-02
|
|
Parameter # 4 Hamiltonian term: 5.0069e-01
|
|
Parameter # 4 Overlap term: -2.4400e-01
|
|
Parameter # 5 Hamiltonian term: 7.5817e-01
|
|
Parameter # 5 Overlap term: -3.6164e-01
|
|
Parameter # 6 Hamiltonian term: 7.8110e-01
|
|
Parameter # 6 Overlap term: -3.7411e-01
|
|
Parameter # 7 Hamiltonian term: 7.5132e-01
|
|
Parameter # 7 Overlap term: -3.4832e-01
|
|
Parameter # 8 Hamiltonian term: 6.0299e-01
|
|
Parameter # 8 Overlap term: -2.8596e-01
|
|
Parameter # 9 Hamiltonian term: 3.2615e-01
|
|
Parameter # 9 Overlap term: -1.7167e-01
|
|
Parameter # 10 Hamiltonian term: 1.6146e-01
|
|
Parameter # 10 Overlap term: -6.9224e-02
|
|
Parameter # 11 Hamiltonian term: 4.7158e-02
|
|
Parameter # 11 Overlap term: -2.5681e-02
|
|
Parameter # 12 Hamiltonian term: 4.3388e-01
|
|
Parameter # 12 Overlap term: -1.9080e-01
|
|
Parameter # 13 Hamiltonian term: 1.1048e+00
|
|
Parameter # 13 Overlap term: -5.1614e-01
|
|
Parameter # 14 Hamiltonian term: 1.6155e+00
|
|
Parameter # 14 Overlap term: -7.6481e-01
|
|
Parameter # 15 Hamiltonian term: 1.5088e+00
|
|
Parameter # 15 Overlap term: -7.3371e-01
|
|
Parameter # 16 Hamiltonian term: 1.1294e+00
|
|
Parameter # 16 Overlap term: -5.3574e-01
|
|
Parameter # 17 Hamiltonian term: 9.3037e-01
|
|
Parameter # 17 Overlap term: -4.4764e-01
|
|
Parameter # 18 Hamiltonian term: 7.9255e-01
|
|
Parameter # 18 Overlap term: -3.8997e-01
|
|
Parameter # 19 Hamiltonian term: 4.9793e-01
|
|
Parameter # 19 Overlap term: -2.4268e-01
|
|
Parameter # 20 Hamiltonian term: 2.3118e-01
|
|
Parameter # 20 Overlap term: -1.0670e-01
|
|
Parameter # 21 Hamiltonian term: 2.6984e-01
|
|
Parameter # 21 Overlap term: -1.4070e-01
|
|
Parameter # 22 Hamiltonian term: 1.3707e+00
|
|
Parameter # 22 Overlap term: -6.7553e-01
|
|
Parameter # 23 Hamiltonian term: 2.4460e+00
|
|
Parameter # 23 Overlap term: -1.1419e+00
|
|
Parameter # 24 Hamiltonian term: 2.6838e+00
|
|
Parameter # 24 Overlap term: -1.2864e+00
|
|
Parameter # 25 Hamiltonian term: 2.9028e+00
|
|
Parameter # 25 Overlap term: -1.3061e+00
|
|
Parameter # 26 Hamiltonian term: 2.9454e+00
|
|
Parameter # 26 Overlap term: -1.4118e+00
|
|
Parameter # 27 Hamiltonian term: 3.1653e+00
|
|
Parameter # 27 Overlap term: -1.5918e+00
|
|
Parameter # 28 Hamiltonian term: 3.2128e+00
|
|
Parameter # 28 Overlap term: -1.5507e+00
|
|
Parameter # 29 Hamiltonian term: 2.6244e+00
|
|
Parameter # 29 Overlap term: -1.2291e+00
|
|
Parameter # 30 Hamiltonian term: 1.7986e+00
|
|
Parameter # 30 Overlap term: -8.4287e-01
|
|
Execution time = 5.8689e-02
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="20000">
|
|
<log>
|
|
Number of Parameters: 31
|
|
Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03
|
|
Using RMSprop
|
|
Execution time = 1.6387e-01
|
|
</log>
|
|
<optVariables href="descent_ref.s002.opt.xml">
|
|
CSFcoeff_1 -5.181552e-01 3 1 ON 0
|
|
uu_0 5.695556e-01 1 1 ON 1
|
|
uu_1 3.700274e-01 1 1 ON 2
|
|
uu_2 2.072055e-01 1 1 ON 3
|
|
uu_3 9.438217e-02 1 1 ON 4
|
|
uu_4 7.226302e-03 1 1 ON 5
|
|
uu_5 -3.246294e-02 1 1 ON 6
|
|
uu_6 -2.668849e-02 1 1 ON 7
|
|
uu_7 8.211213e-03 1 1 ON 8
|
|
uu_8 4.151734e-02 1 1 ON 9
|
|
uu_9 2.503675e-02 1 1 ON 10
|
|
ud_0 9.185638e-01 1 1 ON 11
|
|
ud_1 5.740663e-01 1 1 ON 12
|
|
ud_2 3.451284e-01 1 1 ON 13
|
|
ud_3 1.899100e-01 1 1 ON 14
|
|
ud_4 8.834082e-02 1 1 ON 15
|
|
ud_5 3.271467e-02 1 1 ON 16
|
|
ud_6 3.642594e-02 1 1 ON 17
|
|
ud_7 6.664396e-02 1 1 ON 18
|
|
ud_8 7.875270e-02 1 1 ON 19
|
|
ud_9 5.805910e-02 1 1 ON 20
|
|
eH_0 1.765781e-02 1 1 ON 21
|
|
eH_1 3.270118e-02 1 1 ON 22
|
|
eH_2 -1.135775e-01 1 1 ON 23
|
|
eH_3 -9.455865e-02 1 1 ON 24
|
|
eH_4 -1.090882e-01 1 1 ON 25
|
|
eH_5 -7.522709e-02 1 1 ON 26
|
|
eH_6 -3.420908e-02 1 1 ON 27
|
|
eH_7 -6.694235e-03 1 1 ON 28
|
|
eH_8 5.924617e-03 1 1 ON 29
|
|
eH_9 4.468072e-03 1 1 ON 30
|
|
</optVariables>
|
|
Restore the number of walkers to 1, removing 0 walkers.
|
|
</opt>
|
|
</optimization-report>
|
|
QMC Execution time = 0.332 secs
|
|
|
|
=========================================================
|
|
Start QMCFixedSampleLinearOptimize
|
|
File Root descent_ref.s003 append = no
|
|
=========================================================
|
|
Skip QMCDriver::putQMCInfo
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
=========================================================
|
|
Start VMC
|
|
File Root descent_ref.s003 append = no
|
|
=========================================================
|
|
Using existing walkers
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
<vmc function="put">
|
|
qmc_counter=3 my_counter=0
|
|
time step = 0.05
|
|
blocks = 2000
|
|
steps = 3
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 2e+04
|
|
walkers/mpi = 1
|
|
|
|
stepsbetweensamples = 1
|
|
<parameter name="blocks" condition="int">2000</parameter>
|
|
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
|
<parameter name="check_properties" condition="int">100</parameter>
|
|
<parameter name="checkproperties" condition="int">100</parameter>
|
|
<parameter name="current" condition="int">0</parameter>
|
|
<parameter name="dmcwalkersperthread" condition="real">5000</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">1</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">1</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">2e+04</parameter>
|
|
<parameter name="samplesperthread" condition="real">5000</parameter>
|
|
<parameter name="steps" condition="int">3</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">1</parameter>
|
|
<parameter name="store_configs" condition="int">0</parameter>
|
|
<parameter name="storeconfigs" condition="int">0</parameter>
|
|
<parameter name="sub_steps" condition="int">1</parameter>
|
|
<parameter name="substeps" condition="int">1</parameter>
|
|
<parameter name="tau" condition="au">0.05</parameter>
|
|
<parameter name="time_step" condition="au">0.05</parameter>
|
|
<parameter name="timestep" condition="au">0.05</parameter>
|
|
<parameter name="use_drift" condition="string">no</parameter>
|
|
<parameter name="usedrift" condition="string">no</parameter>
|
|
<parameter name="walkers" condition="int">1</parameter>
|
|
<parameter name="warmup_steps" condition="int">1000</parameter>
|
|
<parameter name="warmupsteps" condition="int">1000</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 1 steps.
|
|
</vmc>
|
|
Restarting, cummulative properties:
|
|
energy = -2.252
|
|
variance = 0
|
|
r2accepted = 1e-10
|
|
r2proposed = 1e-10
|
|
Set drift_modifier UNR parameter a = 1
|
|
Using QMCCostFunction::QMCCostFunction
|
|
Set drift_modifier UNR parameter a = 1.0000e+00
|
|
EstimatorManagerBase::add replace LocalEnergy estimator.
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="2000">
|
|
Cannot make clones again. Use existing 1 clones
|
|
Initial partition of walkers 0 1
|
|
|
|
Using Particle by Particle moves
|
|
Walker moves without drift
|
|
Total Sample Size =20000
|
|
Walker distribution on root = 0 1
|
|
===== Memory Usage after the buffer registration =====
|
|
Available memory on node 0, free + buffers : 0 MB
|
|
Memory footprint by rank 0 on node 0 : 0 MB
|
|
==================================================
|
|
Anonymous Buffer size per walker : 1704 Bytes.
|
|
MEMORY increase 0 MB VMC::resetRun
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 3
|
|
time step = 0.05
|
|
reference energy = -2.23176
|
|
reference variance = 0.0380938
|
|
====================================================
|
|
Execution time = 1.1343e-01
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot descent_ref.s003
|
|
QMCCostFunction is created with 1 threads.
|
|
Using Nonlocal PP in Opt: no
|
|
Number of samples loaded to each thread : 5000
|
|
VMC Eavg = -1.8914e+00
|
|
VMC Evar = 4.1495e-01
|
|
Total weights = 2.0000e+04
|
|
Execution time = 5.8224e-02
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="20000">
|
|
<log>
|
|
entering engine_start function
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="2000">
|
|
Cannot make clones again. Use existing 1 clones
|
|
Initial partition of walkers 0 1
|
|
Using Particle by Particle moves
|
|
Walker moves without drift
|
|
Total Sample Size =20000
|
|
Walker distribution on root = 0 1
|
|
===== Memory Usage after the buffer registration =====
|
|
Available memory on node 0, free + buffers : 0 MB
|
|
Memory footprint by rank 0 on node 0 : 0 MB
|
|
==================================================
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 3
|
|
time step = 0.05
|
|
reference energy = -1.94742
|
|
reference variance = 0.139051
|
|
====================================================
|
|
Execution time = 9.9193e-02
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot descent_ref.s003
|
|
Using Nonlocal PP in Opt: no
|
|
Number of samples loaded to each thread : 5000
|
|
VMC Eavg = -2.0590e+00
|
|
VMC Evar = 1.7044e-01
|
|
Total weights = 2.0000e+04
|
|
e_sum: -4.1181e+04
|
|
w_sum: 2.0000e+04
|
|
e_avg: -2.0590e+00
|
|
e_square_sum: 8.8201e+04
|
|
e_square_avg: 4.4101e+00
|
|
e_var: 1.7044e-01
|
|
Parameter # 0 Hamiltonian term: 1.4894e+00
|
|
Parameter # 0 Overlap term: -7.9323e-01
|
|
Parameter # 1 Hamiltonian term: 1.6858e-03
|
|
Parameter # 1 Overlap term: -9.8684e-04
|
|
Parameter # 2 Hamiltonian term: 3.0756e-02
|
|
Parameter # 2 Overlap term: -2.0343e-02
|
|
Parameter # 3 Hamiltonian term: 2.0553e-01
|
|
Parameter # 3 Overlap term: -1.0990e-01
|
|
Parameter # 4 Hamiltonian term: 5.5417e-01
|
|
Parameter # 4 Overlap term: -2.6846e-01
|
|
Parameter # 5 Hamiltonian term: 7.5561e-01
|
|
Parameter # 5 Overlap term: -3.7292e-01
|
|
Parameter # 6 Hamiltonian term: 7.4798e-01
|
|
Parameter # 6 Overlap term: -3.5628e-01
|
|
Parameter # 7 Hamiltonian term: 7.2683e-01
|
|
Parameter # 7 Overlap term: -3.3319e-01
|
|
Parameter # 8 Hamiltonian term: 5.7791e-01
|
|
Parameter # 8 Overlap term: -2.8656e-01
|
|
Parameter # 9 Hamiltonian term: 3.3120e-01
|
|
Parameter # 9 Overlap term: -1.6736e-01
|
|
Parameter # 10 Hamiltonian term: 1.4087e-01
|
|
Parameter # 10 Overlap term: -6.3252e-02
|
|
Parameter # 11 Hamiltonian term: 4.7256e-02
|
|
Parameter # 11 Overlap term: -2.8971e-02
|
|
Parameter # 12 Hamiltonian term: 4.3629e-01
|
|
Parameter # 12 Overlap term: -2.0302e-01
|
|
Parameter # 13 Hamiltonian term: 1.1045e+00
|
|
Parameter # 13 Overlap term: -5.3104e-01
|
|
Parameter # 14 Hamiltonian term: 1.6534e+00
|
|
Parameter # 14 Overlap term: -7.9768e-01
|
|
Parameter # 15 Hamiltonian term: 1.5234e+00
|
|
Parameter # 15 Overlap term: -7.7785e-01
|
|
Parameter # 16 Hamiltonian term: 1.1235e+00
|
|
Parameter # 16 Overlap term: -5.5043e-01
|
|
Parameter # 17 Hamiltonian term: 8.7420e-01
|
|
Parameter # 17 Overlap term: -4.2428e-01
|
|
Parameter # 18 Hamiltonian term: 7.3129e-01
|
|
Parameter # 18 Overlap term: -3.4220e-01
|
|
Parameter # 19 Hamiltonian term: 4.5997e-01
|
|
Parameter # 19 Overlap term: -2.0509e-01
|
|
Parameter # 20 Hamiltonian term: 1.9488e-01
|
|
Parameter # 20 Overlap term: -9.3877e-02
|
|
Parameter # 21 Hamiltonian term: 2.2859e-01
|
|
Parameter # 21 Overlap term: -1.5082e-01
|
|
Parameter # 22 Hamiltonian term: 1.3598e+00
|
|
Parameter # 22 Overlap term: -6.9854e-01
|
|
Parameter # 23 Hamiltonian term: 2.5397e+00
|
|
Parameter # 23 Overlap term: -1.1443e+00
|
|
Parameter # 24 Hamiltonian term: 2.6984e+00
|
|
Parameter # 24 Overlap term: -1.2867e+00
|
|
Parameter # 25 Hamiltonian term: 2.6740e+00
|
|
Parameter # 25 Overlap term: -1.3436e+00
|
|
Parameter # 26 Hamiltonian term: 2.9934e+00
|
|
Parameter # 26 Overlap term: -1.4266e+00
|
|
Parameter # 27 Hamiltonian term: 3.2485e+00
|
|
Parameter # 27 Overlap term: -1.6030e+00
|
|
Parameter # 28 Hamiltonian term: 3.2005e+00
|
|
Parameter # 28 Overlap term: -1.6023e+00
|
|
Parameter # 29 Hamiltonian term: 2.6710e+00
|
|
Parameter # 29 Overlap term: -1.2825e+00
|
|
Parameter # 30 Hamiltonian term: 1.7083e+00
|
|
Parameter # 30 Overlap term: -8.7224e-01
|
|
Execution time = 6.3798e-02
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="20000">
|
|
<log>
|
|
Number of Parameters: 31
|
|
Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03
|
|
Using RMSprop
|
|
Execution time = 1.6304e-01
|
|
</log>
|
|
<optVariables href="descent_ref.s003.opt.xml">
|
|
CSFcoeff_1 -5.173002e-01 3 1 ON 0
|
|
uu_0 5.690140e-01 1 1 ON 1
|
|
uu_1 3.726390e-01 1 1 ON 2
|
|
uu_2 2.099055e-01 1 1 ON 3
|
|
uu_3 9.397978e-02 1 1 ON 4
|
|
uu_4 9.070083e-03 1 1 ON 5
|
|
uu_5 -3.294670e-02 1 1 ON 6
|
|
uu_6 -2.829551e-02 1 1 ON 7
|
|
uu_7 8.765547e-03 1 1 ON 8
|
|
uu_8 4.160519e-02 1 1 ON 9
|
|
uu_9 2.444144e-02 1 1 ON 10
|
|
ud_0 9.199670e-01 1 1 ON 11
|
|
ud_1 5.737837e-01 1 1 ON 12
|
|
ud_2 3.450298e-01 1 1 ON 13
|
|
ud_3 1.897553e-01 1 1 ON 14
|
|
ud_4 8.960266e-02 1 1 ON 15
|
|
ud_5 3.332771e-02 1 1 ON 16
|
|
ud_6 3.566490e-02 1 1 ON 17
|
|
ud_7 6.392754e-02 1 1 ON 18
|
|
ud_8 7.658710e-02 1 1 ON 19
|
|
ud_9 5.810945e-02 1 1 ON 20
|
|
eH_0 1.940674e-02 1 1 ON 21
|
|
eH_1 3.466636e-02 1 1 ON 22
|
|
eH_2 -1.151312e-01 1 1 ON 23
|
|
eH_3 -9.538435e-02 1 1 ON 24
|
|
eH_4 -1.075940e-01 1 1 ON 25
|
|
eH_5 -7.796456e-02 1 1 ON 26
|
|
eH_6 -3.428591e-02 1 1 ON 27
|
|
eH_7 -6.111762e-03 1 1 ON 28
|
|
eH_8 5.469611e-03 1 1 ON 29
|
|
eH_9 6.488729e-03 1 1 ON 30
|
|
</optVariables>
|
|
Restore the number of walkers to 1, removing 0 walkers.
|
|
</opt>
|
|
</optimization-report>
|
|
QMC Execution time = 0.3357 secs
|
|
|
|
=========================================================
|
|
Start QMCFixedSampleLinearOptimize
|
|
File Root descent_ref.s004 append = no
|
|
=========================================================
|
|
Skip QMCDriver::putQMCInfo
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
=========================================================
|
|
Start VMC
|
|
File Root descent_ref.s004 append = no
|
|
=========================================================
|
|
Using existing walkers
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
<vmc function="put">
|
|
qmc_counter=4 my_counter=0
|
|
time step = 0.05
|
|
blocks = 2000
|
|
steps = 3
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 2e+04
|
|
walkers/mpi = 1
|
|
|
|
stepsbetweensamples = 1
|
|
<parameter name="blocks" condition="int">2000</parameter>
|
|
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
|
<parameter name="check_properties" condition="int">100</parameter>
|
|
<parameter name="checkproperties" condition="int">100</parameter>
|
|
<parameter name="current" condition="int">0</parameter>
|
|
<parameter name="dmcwalkersperthread" condition="real">5000</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">1</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">1</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">2e+04</parameter>
|
|
<parameter name="samplesperthread" condition="real">5000</parameter>
|
|
<parameter name="steps" condition="int">3</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">1</parameter>
|
|
<parameter name="store_configs" condition="int">0</parameter>
|
|
<parameter name="storeconfigs" condition="int">0</parameter>
|
|
<parameter name="sub_steps" condition="int">1</parameter>
|
|
<parameter name="substeps" condition="int">1</parameter>
|
|
<parameter name="tau" condition="au">0.05</parameter>
|
|
<parameter name="time_step" condition="au">0.05</parameter>
|
|
<parameter name="timestep" condition="au">0.05</parameter>
|
|
<parameter name="use_drift" condition="string">no</parameter>
|
|
<parameter name="usedrift" condition="string">no</parameter>
|
|
<parameter name="walkers" condition="int">1</parameter>
|
|
<parameter name="warmup_steps" condition="int">1000</parameter>
|
|
<parameter name="warmupsteps" condition="int">1000</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 1 steps.
|
|
</vmc>
|
|
Restarting, cummulative properties:
|
|
energy = -2.211
|
|
variance = 0
|
|
r2accepted = 1e-10
|
|
r2proposed = 1e-10
|
|
Set drift_modifier UNR parameter a = 1
|
|
Using QMCCostFunction::QMCCostFunction
|
|
Set drift_modifier UNR parameter a = 1.0000e+00
|
|
EstimatorManagerBase::add replace LocalEnergy estimator.
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="2000">
|
|
Cannot make clones again. Use existing 1 clones
|
|
Initial partition of walkers 0 1
|
|
|
|
Using Particle by Particle moves
|
|
Walker moves without drift
|
|
Total Sample Size =20000
|
|
Walker distribution on root = 0 1
|
|
===== Memory Usage after the buffer registration =====
|
|
Available memory on node 0, free + buffers : 0 MB
|
|
Memory footprint by rank 0 on node 0 : 0 MB
|
|
==================================================
|
|
Anonymous Buffer size per walker : 1704 Bytes.
|
|
MEMORY increase 0 MB VMC::resetRun
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 4
|
|
time step = 0.05
|
|
reference energy = -1.86503
|
|
reference variance = 0.0572582
|
|
====================================================
|
|
Execution time = 1.2256e-01
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot descent_ref.s004
|
|
QMCCostFunction is created with 1 threads.
|
|
Using Nonlocal PP in Opt: no
|
|
Number of samples loaded to each thread : 5000
|
|
VMC Eavg = -2.0730e+00
|
|
VMC Evar = 1.7249e-01
|
|
Total weights = 2.0000e+04
|
|
Execution time = 5.8482e-02
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="20000">
|
|
<log>
|
|
entering engine_start function
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="2000">
|
|
Cannot make clones again. Use existing 1 clones
|
|
Initial partition of walkers 0 1
|
|
Using Particle by Particle moves
|
|
Walker moves without drift
|
|
Total Sample Size =20000
|
|
Walker distribution on root = 0 1
|
|
===== Memory Usage after the buffer registration =====
|
|
Available memory on node 0, free + buffers : 0 MB
|
|
Memory footprint by rank 0 on node 0 : 0 MB
|
|
==================================================
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 4
|
|
time step = 0.05
|
|
reference energy = -2.20401
|
|
reference variance = 0.190975
|
|
====================================================
|
|
Execution time = 9.8602e-02
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot descent_ref.s004
|
|
Using Nonlocal PP in Opt: no
|
|
Number of samples loaded to each thread : 5000
|
|
VMC Eavg = -2.0566e+00
|
|
VMC Evar = 1.6497e-01
|
|
Total weights = 2.0000e+04
|
|
e_sum: -4.1131e+04
|
|
w_sum: 2.0000e+04
|
|
e_avg: -2.0566e+00
|
|
e_square_sum: 8.7889e+04
|
|
e_square_avg: 4.3944e+00
|
|
e_var: 1.6497e-01
|
|
Parameter # 0 Hamiltonian term: 1.2448e+00
|
|
Parameter # 0 Overlap term: -6.6851e-01
|
|
Parameter # 1 Hamiltonian term: -8.3101e-04
|
|
Parameter # 1 Overlap term: -9.1481e-04
|
|
Parameter # 2 Hamiltonian term: 3.5748e-02
|
|
Parameter # 2 Overlap term: -1.6083e-02
|
|
Parameter # 3 Hamiltonian term: 1.9190e-01
|
|
Parameter # 3 Overlap term: -1.0085e-01
|
|
Parameter # 4 Hamiltonian term: 5.3752e-01
|
|
Parameter # 4 Overlap term: -2.6772e-01
|
|
Parameter # 5 Hamiltonian term: 7.6756e-01
|
|
Parameter # 5 Overlap term: -3.8144e-01
|
|
Parameter # 6 Hamiltonian term: 8.0165e-01
|
|
Parameter # 6 Overlap term: -3.7702e-01
|
|
Parameter # 7 Hamiltonian term: 7.1407e-01
|
|
Parameter # 7 Overlap term: -3.5584e-01
|
|
Parameter # 8 Hamiltonian term: 5.8289e-01
|
|
Parameter # 8 Overlap term: -2.7758e-01
|
|
Parameter # 9 Hamiltonian term: 3.1349e-01
|
|
Parameter # 9 Overlap term: -1.4685e-01
|
|
Parameter # 10 Hamiltonian term: 1.2809e-01
|
|
Parameter # 10 Overlap term: -5.4725e-02
|
|
Parameter # 11 Hamiltonian term: 6.9496e-02
|
|
Parameter # 11 Overlap term: -2.9327e-02
|
|
Parameter # 12 Hamiltonian term: 4.4960e-01
|
|
Parameter # 12 Overlap term: -2.2437e-01
|
|
Parameter # 13 Hamiltonian term: 1.1771e+00
|
|
Parameter # 13 Overlap term: -5.7336e-01
|
|
Parameter # 14 Hamiltonian term: 1.6530e+00
|
|
Parameter # 14 Overlap term: -8.1638e-01
|
|
Parameter # 15 Hamiltonian term: 1.5266e+00
|
|
Parameter # 15 Overlap term: -7.4514e-01
|
|
Parameter # 16 Hamiltonian term: 1.0819e+00
|
|
Parameter # 16 Overlap term: -5.2542e-01
|
|
Parameter # 17 Hamiltonian term: 8.7234e-01
|
|
Parameter # 17 Overlap term: -4.1499e-01
|
|
Parameter # 18 Hamiltonian term: 7.0302e-01
|
|
Parameter # 18 Overlap term: -3.4581e-01
|
|
Parameter # 19 Hamiltonian term: 4.4383e-01
|
|
Parameter # 19 Overlap term: -2.0427e-01
|
|
Parameter # 20 Hamiltonian term: 1.7280e-01
|
|
Parameter # 20 Overlap term: -8.3967e-02
|
|
Parameter # 21 Hamiltonian term: 2.9154e-01
|
|
Parameter # 21 Overlap term: -1.4592e-01
|
|
Parameter # 22 Hamiltonian term: 1.3760e+00
|
|
Parameter # 22 Overlap term: -7.0536e-01
|
|
Parameter # 23 Hamiltonian term: 2.4756e+00
|
|
Parameter # 23 Overlap term: -1.1899e+00
|
|
Parameter # 24 Hamiltonian term: 2.7555e+00
|
|
Parameter # 24 Overlap term: -1.3215e+00
|
|
Parameter # 25 Hamiltonian term: 2.7442e+00
|
|
Parameter # 25 Overlap term: -1.3385e+00
|
|
Parameter # 26 Hamiltonian term: 2.8768e+00
|
|
Parameter # 26 Overlap term: -1.4266e+00
|
|
Parameter # 27 Hamiltonian term: 3.2947e+00
|
|
Parameter # 27 Overlap term: -1.5923e+00
|
|
Parameter # 28 Hamiltonian term: 3.2716e+00
|
|
Parameter # 28 Overlap term: -1.5777e+00
|
|
Parameter # 29 Hamiltonian term: 2.5620e+00
|
|
Parameter # 29 Overlap term: -1.2731e+00
|
|
Parameter # 30 Hamiltonian term: 1.7209e+00
|
|
Parameter # 30 Overlap term: -8.5894e-01
|
|
Execution time = 5.8948e-02
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="20000">
|
|
<log>
|
|
Number of Parameters: 31
|
|
Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03
|
|
Using RMSprop
|
|
Execution time = 1.5761e-01
|
|
</log>
|
|
<optVariables href="descent_ref.s004.opt.xml">
|
|
CSFcoeff_1 -5.166584e-01 3 1 ON 0
|
|
uu_0 5.708610e-01 1 1 ON 1
|
|
uu_1 3.706414e-01 1 1 ON 2
|
|
uu_2 2.105720e-01 1 1 ON 3
|
|
uu_3 9.502318e-02 1 1 ON 4
|
|
uu_4 1.045696e-02 1 1 ON 5
|
|
uu_5 -3.359189e-02 1 1 ON 6
|
|
uu_6 -2.662900e-02 1 1 ON 7
|
|
uu_7 8.075208e-03 1 1 ON 8
|
|
uu_8 4.018526e-02 1 1 ON 9
|
|
uu_9 2.315636e-02 1 1 ON 10
|
|
ud_0 9.180290e-01 1 1 ON 11
|
|
ud_1 5.746638e-01 1 1 ON 12
|
|
ud_2 3.452404e-01 1 1 ON 13
|
|
ud_3 1.904722e-01 1 1 ON 14
|
|
ud_4 8.915601e-02 1 1 ON 15
|
|
ud_5 3.307384e-02 1 1 ON 16
|
|
ud_6 3.293906e-02 1 1 ON 17
|
|
ud_7 6.527579e-02 1 1 ON 18
|
|
ud_8 7.614938e-02 1 1 ON 19
|
|
ud_9 5.813208e-02 1 1 ON 20
|
|
eH_0 1.885841e-02 1 1 ON 21
|
|
eH_1 3.577674e-02 1 1 ON 22
|
|
eH_2 -1.147407e-01 1 1 ON 23
|
|
eH_3 -9.568193e-02 1 1 ON 24
|
|
eH_4 -1.078539e-01 1 1 ON 25
|
|
eH_5 -7.495174e-02 1 1 ON 26
|
|
eH_6 -3.466989e-02 1 1 ON 27
|
|
eH_7 -6.553606e-03 1 1 ON 28
|
|
eH_8 7.686755e-03 1 1 ON 29
|
|
eH_9 6.721248e-03 1 1 ON 30
|
|
</optVariables>
|
|
Restore the number of walkers to 1, removing 0 walkers.
|
|
</opt>
|
|
</optimization-report>
|
|
QMC Execution time = 0.3395 secs
|
|
|
|
=========================================================
|
|
Start QMCFixedSampleLinearOptimize
|
|
File Root descent_ref.s005 append = no
|
|
=========================================================
|
|
Skip QMCDriver::putQMCInfo
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
=========================================================
|
|
Start VMC
|
|
File Root descent_ref.s005 append = no
|
|
=========================================================
|
|
Using existing walkers
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
<vmc function="put">
|
|
qmc_counter=5 my_counter=0
|
|
time step = 0.05
|
|
blocks = 2000
|
|
steps = 3
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 2e+04
|
|
walkers/mpi = 1
|
|
|
|
stepsbetweensamples = 1
|
|
<parameter name="blocks" condition="int">2000</parameter>
|
|
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
|
<parameter name="check_properties" condition="int">100</parameter>
|
|
<parameter name="checkproperties" condition="int">100</parameter>
|
|
<parameter name="current" condition="int">0</parameter>
|
|
<parameter name="dmcwalkersperthread" condition="real">5000</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">1</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">1</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">2e+04</parameter>
|
|
<parameter name="samplesperthread" condition="real">5000</parameter>
|
|
<parameter name="steps" condition="int">3</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">1</parameter>
|
|
<parameter name="store_configs" condition="int">0</parameter>
|
|
<parameter name="storeconfigs" condition="int">0</parameter>
|
|
<parameter name="sub_steps" condition="int">1</parameter>
|
|
<parameter name="substeps" condition="int">1</parameter>
|
|
<parameter name="tau" condition="au">0.05</parameter>
|
|
<parameter name="time_step" condition="au">0.05</parameter>
|
|
<parameter name="timestep" condition="au">0.05</parameter>
|
|
<parameter name="use_drift" condition="string">no</parameter>
|
|
<parameter name="usedrift" condition="string">no</parameter>
|
|
<parameter name="walkers" condition="int">1</parameter>
|
|
<parameter name="warmup_steps" condition="int">1000</parameter>
|
|
<parameter name="warmupsteps" condition="int">1000</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 1 steps.
|
|
</vmc>
|
|
Restarting, cummulative properties:
|
|
energy = -2.176
|
|
variance = 0
|
|
r2accepted = 1e-10
|
|
r2proposed = 1e-10
|
|
Set drift_modifier UNR parameter a = 1
|
|
Using QMCCostFunction::QMCCostFunction
|
|
Set drift_modifier UNR parameter a = 1.0000e+00
|
|
EstimatorManagerBase::add replace LocalEnergy estimator.
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="2000">
|
|
Cannot make clones again. Use existing 1 clones
|
|
Initial partition of walkers 0 1
|
|
|
|
Using Particle by Particle moves
|
|
Walker moves without drift
|
|
Total Sample Size =20000
|
|
Walker distribution on root = 0 1
|
|
===== Memory Usage after the buffer registration =====
|
|
Available memory on node 0, free + buffers : 0 MB
|
|
Memory footprint by rank 0 on node 0 : 0 MB
|
|
==================================================
|
|
Anonymous Buffer size per walker : 1704 Bytes.
|
|
MEMORY increase 0 MB VMC::resetRun
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 5
|
|
time step = 0.05
|
|
reference energy = -1.55052
|
|
reference variance = 0.179983
|
|
====================================================
|
|
Execution time = 1.1033e-01
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot descent_ref.s005
|
|
QMCCostFunction is created with 1 threads.
|
|
Using Nonlocal PP in Opt: no
|
|
Number of samples loaded to each thread : 5000
|
|
VMC Eavg = -2.0725e+00
|
|
VMC Evar = 1.8600e-01
|
|
Total weights = 2.0000e+04
|
|
Execution time = 5.9174e-02
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="20000">
|
|
<log>
|
|
entering engine_start function
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="2000">
|
|
Cannot make clones again. Use existing 1 clones
|
|
Initial partition of walkers 0 1
|
|
Using Particle by Particle moves
|
|
Walker moves without drift
|
|
Total Sample Size =20000
|
|
Walker distribution on root = 0 1
|
|
===== Memory Usage after the buffer registration =====
|
|
Available memory on node 0, free + buffers : 0 MB
|
|
Memory footprint by rank 0 on node 0 : 0 MB
|
|
==================================================
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 5
|
|
time step = 0.05
|
|
reference energy = -1.97416
|
|
reference variance = 0.0434321
|
|
====================================================
|
|
Execution time = 9.5868e-02
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot descent_ref.s005
|
|
Using Nonlocal PP in Opt: no
|
|
Number of samples loaded to each thread : 5000
|
|
VMC Eavg = -2.0483e+00
|
|
VMC Evar = 1.7416e-01
|
|
Total weights = 2.0000e+04
|
|
e_sum: -4.0966e+04
|
|
w_sum: 2.0000e+04
|
|
e_avg: -2.0483e+00
|
|
e_square_sum: 8.7394e+04
|
|
e_square_avg: 4.3697e+00
|
|
e_var: 1.7416e-01
|
|
Parameter # 0 Hamiltonian term: 1.4216e+00
|
|
Parameter # 0 Overlap term: -7.6575e-01
|
|
Parameter # 1 Hamiltonian term: 1.1713e-03
|
|
Parameter # 1 Overlap term: -9.9676e-04
|
|
Parameter # 2 Hamiltonian term: 2.6315e-02
|
|
Parameter # 2 Overlap term: -1.8010e-02
|
|
Parameter # 3 Hamiltonian term: 2.0533e-01
|
|
Parameter # 3 Overlap term: -9.6743e-02
|
|
Parameter # 4 Hamiltonian term: 5.6625e-01
|
|
Parameter # 4 Overlap term: -2.5644e-01
|
|
Parameter # 5 Hamiltonian term: 7.6770e-01
|
|
Parameter # 5 Overlap term: -3.9261e-01
|
|
Parameter # 6 Hamiltonian term: 7.9720e-01
|
|
Parameter # 6 Overlap term: -3.9854e-01
|
|
Parameter # 7 Hamiltonian term: 7.0179e-01
|
|
Parameter # 7 Overlap term: -3.4741e-01
|
|
Parameter # 8 Hamiltonian term: 5.5138e-01
|
|
Parameter # 8 Overlap term: -2.5996e-01
|
|
Parameter # 9 Hamiltonian term: 3.1849e-01
|
|
Parameter # 9 Overlap term: -1.4623e-01
|
|
Parameter # 10 Hamiltonian term: 1.1066e-01
|
|
Parameter # 10 Overlap term: -6.1865e-02
|
|
Parameter # 11 Hamiltonian term: 5.2536e-02
|
|
Parameter # 11 Overlap term: -2.6422e-02
|
|
Parameter # 12 Hamiltonian term: 3.9938e-01
|
|
Parameter # 12 Overlap term: -1.9955e-01
|
|
Parameter # 13 Hamiltonian term: 1.1299e+00
|
|
Parameter # 13 Overlap term: -5.1862e-01
|
|
Parameter # 14 Hamiltonian term: 1.6353e+00
|
|
Parameter # 14 Overlap term: -7.8042e-01
|
|
Parameter # 15 Hamiltonian term: 1.5017e+00
|
|
Parameter # 15 Overlap term: -7.6498e-01
|
|
Parameter # 16 Hamiltonian term: 1.1242e+00
|
|
Parameter # 16 Overlap term: -5.5204e-01
|
|
Parameter # 17 Hamiltonian term: 8.7874e-01
|
|
Parameter # 17 Overlap term: -4.3419e-01
|
|
Parameter # 18 Hamiltonian term: 7.2971e-01
|
|
Parameter # 18 Overlap term: -3.5826e-01
|
|
Parameter # 19 Hamiltonian term: 4.5883e-01
|
|
Parameter # 19 Overlap term: -2.1942e-01
|
|
Parameter # 20 Hamiltonian term: 2.0198e-01
|
|
Parameter # 20 Overlap term: -1.0032e-01
|
|
Parameter # 21 Hamiltonian term: 2.8189e-01
|
|
Parameter # 21 Overlap term: -1.3362e-01
|
|
Parameter # 22 Hamiltonian term: 1.3632e+00
|
|
Parameter # 22 Overlap term: -6.5383e-01
|
|
Parameter # 23 Hamiltonian term: 2.3906e+00
|
|
Parameter # 23 Overlap term: -1.1357e+00
|
|
Parameter # 24 Hamiltonian term: 2.6131e+00
|
|
Parameter # 24 Overlap term: -1.3009e+00
|
|
Parameter # 25 Hamiltonian term: 2.7254e+00
|
|
Parameter # 25 Overlap term: -1.3324e+00
|
|
Parameter # 26 Hamiltonian term: 2.9266e+00
|
|
Parameter # 26 Overlap term: -1.4300e+00
|
|
Parameter # 27 Hamiltonian term: 3.2887e+00
|
|
Parameter # 27 Overlap term: -1.5992e+00
|
|
Parameter # 28 Hamiltonian term: 3.3517e+00
|
|
Parameter # 28 Overlap term: -1.5794e+00
|
|
Parameter # 29 Hamiltonian term: 2.5550e+00
|
|
Parameter # 29 Overlap term: -1.3085e+00
|
|
Parameter # 30 Hamiltonian term: 1.7265e+00
|
|
Parameter # 30 Overlap term: -9.1481e-01
|
|
Execution time = 6.0993e-02
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="20000">
|
|
<log>
|
|
Number of Parameters: 31
|
|
Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03
|
|
Using RMSprop
|
|
Execution time = 1.5690e-01
|
|
</log>
|
|
<optVariables href="descent_ref.s005.opt.xml">
|
|
CSFcoeff_1 -5.158910e-01 3 1 ON 0
|
|
uu_0 5.707176e-01 1 1 ON 1
|
|
uu_1 3.732291e-01 1 1 ON 2
|
|
uu_2 2.093165e-01 1 1 ON 3
|
|
uu_3 9.230812e-02 1 1 ON 4
|
|
uu_4 1.236785e-02 1 1 ON 5
|
|
uu_5 -3.268035e-02 1 1 ON 6
|
|
uu_6 -2.648701e-02 1 1 ON 7
|
|
uu_7 7.498138e-03 1 1 ON 8
|
|
uu_8 3.909700e-02 1 1 ON 9
|
|
uu_9 2.553906e-02 1 1 ON 10
|
|
ud_0 9.187415e-01 1 1 ON 11
|
|
ud_1 5.748861e-01 1 1 ON 12
|
|
ud_2 3.432910e-01 1 1 ON 13
|
|
ud_3 1.893754e-01 1 1 ON 14
|
|
ud_4 9.029232e-02 1 1 ON 15
|
|
ud_5 3.343786e-02 1 1 ON 16
|
|
ud_6 3.545687e-02 1 1 ON 17
|
|
ud_7 6.534503e-02 1 1 ON 18
|
|
ud_8 7.614478e-02 1 1 ON 19
|
|
ud_9 5.830455e-02 1 1 ON 20
|
|
eH_0 1.856993e-02 1 1 ON 21
|
|
eH_1 3.418191e-02 1 1 ON 22
|
|
eH_2 -1.152531e-01 1 1 ON 23
|
|
eH_3 -9.466471e-02 1 1 ON 24
|
|
eH_4 -1.078502e-01 1 1 ON 25
|
|
eH_5 -7.567396e-02 1 1 ON 26
|
|
eH_6 -3.472097e-02 1 1 ON 27
|
|
eH_7 -7.273431e-03 1 1 ON 28
|
|
eH_8 9.590071e-03 1 1 ON 29
|
|
eH_9 8.596585e-03 1 1 ON 30
|
|
</optVariables>
|
|
Restore the number of walkers to 1, removing 0 walkers.
|
|
</opt>
|
|
</optimization-report>
|
|
QMC Execution time = 0.3273 secs
|
|
|
|
=========================================================
|
|
Start QMCFixedSampleLinearOptimize
|
|
File Root descent_ref.s006 append = no
|
|
=========================================================
|
|
Skip QMCDriver::putQMCInfo
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
=========================================================
|
|
Start VMC
|
|
File Root descent_ref.s006 append = no
|
|
=========================================================
|
|
Using existing walkers
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
<vmc function="put">
|
|
qmc_counter=6 my_counter=0
|
|
time step = 0.05
|
|
blocks = 2000
|
|
steps = 3
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 2e+04
|
|
walkers/mpi = 1
|
|
|
|
stepsbetweensamples = 1
|
|
<parameter name="blocks" condition="int">2000</parameter>
|
|
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
|
<parameter name="check_properties" condition="int">100</parameter>
|
|
<parameter name="checkproperties" condition="int">100</parameter>
|
|
<parameter name="current" condition="int">0</parameter>
|
|
<parameter name="dmcwalkersperthread" condition="real">5000</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">1</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">1</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">2e+04</parameter>
|
|
<parameter name="samplesperthread" condition="real">5000</parameter>
|
|
<parameter name="steps" condition="int">3</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">1</parameter>
|
|
<parameter name="store_configs" condition="int">0</parameter>
|
|
<parameter name="storeconfigs" condition="int">0</parameter>
|
|
<parameter name="sub_steps" condition="int">1</parameter>
|
|
<parameter name="substeps" condition="int">1</parameter>
|
|
<parameter name="tau" condition="au">0.05</parameter>
|
|
<parameter name="time_step" condition="au">0.05</parameter>
|
|
<parameter name="timestep" condition="au">0.05</parameter>
|
|
<parameter name="use_drift" condition="string">no</parameter>
|
|
<parameter name="usedrift" condition="string">no</parameter>
|
|
<parameter name="walkers" condition="int">1</parameter>
|
|
<parameter name="warmup_steps" condition="int">1000</parameter>
|
|
<parameter name="warmupsteps" condition="int">1000</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 1 steps.
|
|
</vmc>
|
|
Restarting, cummulative properties:
|
|
energy = -2.107
|
|
variance = 0
|
|
r2accepted = 1e-10
|
|
r2proposed = 1e-10
|
|
Set drift_modifier UNR parameter a = 1
|
|
Using QMCCostFunction::QMCCostFunction
|
|
Set drift_modifier UNR parameter a = 1.0000e+00
|
|
EstimatorManagerBase::add replace LocalEnergy estimator.
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="2000">
|
|
Cannot make clones again. Use existing 1 clones
|
|
Initial partition of walkers 0 1
|
|
|
|
Using Particle by Particle moves
|
|
Walker moves without drift
|
|
Total Sample Size =20000
|
|
Walker distribution on root = 0 1
|
|
===== Memory Usage after the buffer registration =====
|
|
Available memory on node 0, free + buffers : 0 MB
|
|
Memory footprint by rank 0 on node 0 : 0 MB
|
|
==================================================
|
|
Anonymous Buffer size per walker : 1704 Bytes.
|
|
MEMORY increase 0 MB VMC::resetRun
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 6
|
|
time step = 0.05
|
|
reference energy = -1.97469
|
|
reference variance = 0.0979317
|
|
====================================================
|
|
Execution time = 1.0807e-01
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot descent_ref.s006
|
|
QMCCostFunction is created with 1 threads.
|
|
Using Nonlocal PP in Opt: no
|
|
Number of samples loaded to each thread : 5000
|
|
VMC Eavg = -2.0648e+00
|
|
VMC Evar = 1.6439e-01
|
|
Total weights = 2.0000e+04
|
|
Execution time = 6.0118e-02
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="20000">
|
|
<log>
|
|
entering engine_start function
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="2000">
|
|
Cannot make clones again. Use existing 1 clones
|
|
Initial partition of walkers 0 1
|
|
Using Particle by Particle moves
|
|
Walker moves without drift
|
|
Total Sample Size =20000
|
|
Walker distribution on root = 0 1
|
|
===== Memory Usage after the buffer registration =====
|
|
Available memory on node 0, free + buffers : 0 MB
|
|
Memory footprint by rank 0 on node 0 : 0 MB
|
|
==================================================
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 6
|
|
time step = 0.05
|
|
reference energy = -1.99855
|
|
reference variance = 0.0643583
|
|
====================================================
|
|
Execution time = 1.0063e-01
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot descent_ref.s006
|
|
Using Nonlocal PP in Opt: no
|
|
Number of samples loaded to each thread : 5000
|
|
VMC Eavg = -2.0403e+00
|
|
VMC Evar = 2.0266e-01
|
|
Total weights = 2.0000e+04
|
|
e_sum: -4.0806e+04
|
|
w_sum: 2.0000e+04
|
|
e_avg: -2.0403e+00
|
|
e_square_sum: 8.7309e+04
|
|
e_square_avg: 4.3655e+00
|
|
e_var: 2.0266e-01
|
|
Parameter # 0 Hamiltonian term: 1.4179e+00
|
|
Parameter # 0 Overlap term: -7.6742e-01
|
|
Parameter # 1 Hamiltonian term: -3.7155e-03
|
|
Parameter # 1 Overlap term: -1.7158e-03
|
|
Parameter # 2 Hamiltonian term: 2.4813e-02
|
|
Parameter # 2 Overlap term: -2.1789e-02
|
|
Parameter # 3 Hamiltonian term: 2.2001e-01
|
|
Parameter # 3 Overlap term: -1.0598e-01
|
|
Parameter # 4 Hamiltonian term: 5.3992e-01
|
|
Parameter # 4 Overlap term: -2.7348e-01
|
|
Parameter # 5 Hamiltonian term: 7.7731e-01
|
|
Parameter # 5 Overlap term: -3.8824e-01
|
|
Parameter # 6 Hamiltonian term: 8.0440e-01
|
|
Parameter # 6 Overlap term: -3.8238e-01
|
|
Parameter # 7 Hamiltonian term: 6.9122e-01
|
|
Parameter # 7 Overlap term: -3.4423e-01
|
|
Parameter # 8 Hamiltonian term: 5.5750e-01
|
|
Parameter # 8 Overlap term: -2.5923e-01
|
|
Parameter # 9 Hamiltonian term: 3.0065e-01
|
|
Parameter # 9 Overlap term: -1.4432e-01
|
|
Parameter # 10 Hamiltonian term: 1.2108e-01
|
|
Parameter # 10 Overlap term: -5.6881e-02
|
|
Parameter # 11 Hamiltonian term: 5.5213e-02
|
|
Parameter # 11 Overlap term: -2.9242e-02
|
|
Parameter # 12 Hamiltonian term: 4.2876e-01
|
|
Parameter # 12 Overlap term: -2.1435e-01
|
|
Parameter # 13 Hamiltonian term: 1.1276e+00
|
|
Parameter # 13 Overlap term: -5.4964e-01
|
|
Parameter # 14 Hamiltonian term: 1.6037e+00
|
|
Parameter # 14 Overlap term: -7.8972e-01
|
|
Parameter # 15 Hamiltonian term: 1.5139e+00
|
|
Parameter # 15 Overlap term: -7.3446e-01
|
|
Parameter # 16 Hamiltonian term: 1.0414e+00
|
|
Parameter # 16 Overlap term: -5.2689e-01
|
|
Parameter # 17 Hamiltonian term: 9.0434e-01
|
|
Parameter # 17 Overlap term: -4.1028e-01
|
|
Parameter # 18 Hamiltonian term: 7.2955e-01
|
|
Parameter # 18 Overlap term: -3.6071e-01
|
|
Parameter # 19 Hamiltonian term: 4.5702e-01
|
|
Parameter # 19 Overlap term: -2.3618e-01
|
|
Parameter # 20 Hamiltonian term: 2.0194e-01
|
|
Parameter # 20 Overlap term: -1.0481e-01
|
|
Parameter # 21 Hamiltonian term: 2.8156e-01
|
|
Parameter # 21 Overlap term: -1.4175e-01
|
|
Parameter # 22 Hamiltonian term: 1.4047e+00
|
|
Parameter # 22 Overlap term: -6.8968e-01
|
|
Parameter # 23 Hamiltonian term: 2.3039e+00
|
|
Parameter # 23 Overlap term: -1.1722e+00
|
|
Parameter # 24 Hamiltonian term: 2.6990e+00
|
|
Parameter # 24 Overlap term: -1.2824e+00
|
|
Parameter # 25 Hamiltonian term: 2.7327e+00
|
|
Parameter # 25 Overlap term: -1.3046e+00
|
|
Parameter # 26 Hamiltonian term: 2.9125e+00
|
|
Parameter # 26 Overlap term: -1.4207e+00
|
|
Parameter # 27 Hamiltonian term: 3.1954e+00
|
|
Parameter # 27 Overlap term: -1.6221e+00
|
|
Parameter # 28 Hamiltonian term: 3.2835e+00
|
|
Parameter # 28 Overlap term: -1.6054e+00
|
|
Parameter # 29 Hamiltonian term: 2.5374e+00
|
|
Parameter # 29 Overlap term: -1.2945e+00
|
|
Parameter # 30 Hamiltonian term: 1.8140e+00
|
|
Parameter # 30 Overlap term: -8.7638e-01
|
|
Execution time = 6.1019e-02
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="20000">
|
|
<log>
|
|
Number of Parameters: 31
|
|
Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03
|
|
Using RMSprop
|
|
Execution time = 1.6172e-01
|
|
</log>
|
|
<optVariables href="descent_ref.s006.opt.xml">
|
|
CSFcoeff_1 -5.152266e-01 3 1 ON 0
|
|
uu_0 5.732289e-01 1 1 ON 1
|
|
uu_1 3.749042e-01 1 1 ON 2
|
|
uu_2 2.092298e-01 1 1 ON 3
|
|
uu_3 9.422011e-02 1 1 ON 4
|
|
uu_4 1.233107e-02 1 1 ON 5
|
|
uu_5 -3.365208e-02 1 1 ON 6
|
|
uu_6 -2.613369e-02 1 1 ON 7
|
|
uu_7 6.700226e-03 1 1 ON 8
|
|
uu_8 3.920828e-02 1 1 ON 9
|
|
uu_9 2.435345e-02 1 1 ON 10
|
|
ud_0 9.192623e-01 1 1 ON 11
|
|
ud_1 5.751131e-01 1 1 ON 12
|
|
ud_2 3.438839e-01 1 1 ON 13
|
|
ud_3 1.898958e-01 1 1 ON 14
|
|
ud_4 8.954165e-02 1 1 ON 15
|
|
ud_5 3.483455e-02 1 1 ON 16
|
|
ud_6 3.181750e-02 1 1 ON 17
|
|
ud_7 6.569574e-02 1 1 ON 18
|
|
ud_8 7.748809e-02 1 1 ON 19
|
|
ud_9 5.880739e-02 1 1 ON 20
|
|
eH_0 1.884475e-02 1 1 ON 21
|
|
eH_1 3.454160e-02 1 1 ON 22
|
|
eH_2 -1.141811e-01 1 1 ON 23
|
|
eH_3 -9.616363e-02 1 1 ON 24
|
|
eH_4 -1.085678e-01 1 1 ON 25
|
|
eH_5 -7.621855e-02 1 1 ON 26
|
|
eH_6 -3.360462e-02 1 1 ON 27
|
|
eH_7 -7.010827e-03 1 1 ON 28
|
|
eH_8 1.035464e-02 1 1 ON 29
|
|
eH_9 7.312444e-03 1 1 ON 30
|
|
</optVariables>
|
|
Restore the number of walkers to 1, removing 0 walkers.
|
|
</opt>
|
|
</optimization-report>
|
|
QMC Execution time = 0.3309 secs
|
|
|
|
=========================================================
|
|
Start QMCFixedSampleLinearOptimize
|
|
File Root descent_ref.s007 append = no
|
|
=========================================================
|
|
Skip QMCDriver::putQMCInfo
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
=========================================================
|
|
Start VMC
|
|
File Root descent_ref.s007 append = no
|
|
=========================================================
|
|
Using existing walkers
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
<vmc function="put">
|
|
qmc_counter=7 my_counter=0
|
|
time step = 0.05
|
|
blocks = 2000
|
|
steps = 3
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 2e+04
|
|
walkers/mpi = 1
|
|
|
|
stepsbetweensamples = 1
|
|
<parameter name="blocks" condition="int">2000</parameter>
|
|
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
|
<parameter name="check_properties" condition="int">100</parameter>
|
|
<parameter name="checkproperties" condition="int">100</parameter>
|
|
<parameter name="current" condition="int">0</parameter>
|
|
<parameter name="dmcwalkersperthread" condition="real">5000</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">1</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">1</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">2e+04</parameter>
|
|
<parameter name="samplesperthread" condition="real">5000</parameter>
|
|
<parameter name="steps" condition="int">3</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">1</parameter>
|
|
<parameter name="store_configs" condition="int">0</parameter>
|
|
<parameter name="storeconfigs" condition="int">0</parameter>
|
|
<parameter name="sub_steps" condition="int">1</parameter>
|
|
<parameter name="substeps" condition="int">1</parameter>
|
|
<parameter name="tau" condition="au">0.05</parameter>
|
|
<parameter name="time_step" condition="au">0.05</parameter>
|
|
<parameter name="timestep" condition="au">0.05</parameter>
|
|
<parameter name="use_drift" condition="string">no</parameter>
|
|
<parameter name="usedrift" condition="string">no</parameter>
|
|
<parameter name="walkers" condition="int">1</parameter>
|
|
<parameter name="warmup_steps" condition="int">1000</parameter>
|
|
<parameter name="warmupsteps" condition="int">1000</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 1 steps.
|
|
</vmc>
|
|
Restarting, cummulative properties:
|
|
energy = -2.09
|
|
variance = 0
|
|
r2accepted = 1e-10
|
|
r2proposed = 1e-10
|
|
Set drift_modifier UNR parameter a = 1
|
|
Using QMCCostFunction::QMCCostFunction
|
|
Set drift_modifier UNR parameter a = 1.0000e+00
|
|
EstimatorManagerBase::add replace LocalEnergy estimator.
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="2000">
|
|
Cannot make clones again. Use existing 1 clones
|
|
Initial partition of walkers 0 1
|
|
|
|
Using Particle by Particle moves
|
|
Walker moves without drift
|
|
Total Sample Size =20000
|
|
Walker distribution on root = 0 1
|
|
===== Memory Usage after the buffer registration =====
|
|
Available memory on node 0, free + buffers : 0 MB
|
|
Memory footprint by rank 0 on node 0 : 0 MB
|
|
==================================================
|
|
Anonymous Buffer size per walker : 1704 Bytes.
|
|
MEMORY increase 0 MB VMC::resetRun
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 7
|
|
time step = 0.05
|
|
reference energy = -2.33951
|
|
reference variance = 0.0858722
|
|
====================================================
|
|
Execution time = 1.0551e-01
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot descent_ref.s007
|
|
QMCCostFunction is created with 1 threads.
|
|
Using Nonlocal PP in Opt: no
|
|
Number of samples loaded to each thread : 5000
|
|
VMC Eavg = -2.0505e+00
|
|
VMC Evar = 1.9752e-01
|
|
Total weights = 2.0000e+04
|
|
Execution time = 5.6048e-02
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="20000">
|
|
<log>
|
|
entering engine_start function
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="2000">
|
|
Cannot make clones again. Use existing 1 clones
|
|
Initial partition of walkers 0 1
|
|
Using Particle by Particle moves
|
|
Walker moves without drift
|
|
Total Sample Size =20000
|
|
Walker distribution on root = 0 1
|
|
===== Memory Usage after the buffer registration =====
|
|
Available memory on node 0, free + buffers : 0 MB
|
|
Memory footprint by rank 0 on node 0 : 0 MB
|
|
==================================================
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 7
|
|
time step = 0.05
|
|
reference energy = -1.82356
|
|
reference variance = 0.0484807
|
|
====================================================
|
|
Execution time = 1.0065e-01
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot descent_ref.s007
|
|
Using Nonlocal PP in Opt: no
|
|
Number of samples loaded to each thread : 5000
|
|
VMC Eavg = -2.0701e+00
|
|
VMC Evar = 1.8083e-01
|
|
Total weights = 2.0000e+04
|
|
e_sum: -4.1402e+04
|
|
w_sum: 2.0000e+04
|
|
e_avg: -2.0701e+00
|
|
e_square_sum: 8.9321e+04
|
|
e_square_avg: 4.4660e+00
|
|
e_var: 1.8083e-01
|
|
Parameter # 0 Hamiltonian term: 1.2828e+00
|
|
Parameter # 0 Overlap term: -6.8217e-01
|
|
Parameter # 1 Hamiltonian term: -1.0293e-03
|
|
Parameter # 1 Overlap term: -1.1871e-03
|
|
Parameter # 2 Hamiltonian term: 2.9951e-02
|
|
Parameter # 2 Overlap term: -1.8754e-02
|
|
Parameter # 3 Hamiltonian term: 2.1385e-01
|
|
Parameter # 3 Overlap term: -1.0325e-01
|
|
Parameter # 4 Hamiltonian term: 5.2412e-01
|
|
Parameter # 4 Overlap term: -2.7277e-01
|
|
Parameter # 5 Hamiltonian term: 7.8776e-01
|
|
Parameter # 5 Overlap term: -3.8359e-01
|
|
Parameter # 6 Hamiltonian term: 7.8472e-01
|
|
Parameter # 6 Overlap term: -3.8354e-01
|
|
Parameter # 7 Hamiltonian term: 7.2053e-01
|
|
Parameter # 7 Overlap term: -3.4172e-01
|
|
Parameter # 8 Hamiltonian term: 5.9785e-01
|
|
Parameter # 8 Overlap term: -2.5989e-01
|
|
Parameter # 9 Hamiltonian term: 3.0218e-01
|
|
Parameter # 9 Overlap term: -1.5330e-01
|
|
Parameter # 10 Hamiltonian term: 1.2896e-01
|
|
Parameter # 10 Overlap term: -5.9617e-02
|
|
Parameter # 11 Hamiltonian term: 5.6408e-02
|
|
Parameter # 11 Overlap term: -2.6333e-02
|
|
Parameter # 12 Hamiltonian term: 4.3791e-01
|
|
Parameter # 12 Overlap term: -2.0098e-01
|
|
Parameter # 13 Hamiltonian term: 1.1206e+00
|
|
Parameter # 13 Overlap term: -5.4261e-01
|
|
Parameter # 14 Hamiltonian term: 1.6292e+00
|
|
Parameter # 14 Overlap term: -7.9878e-01
|
|
Parameter # 15 Hamiltonian term: 1.5174e+00
|
|
Parameter # 15 Overlap term: -7.5451e-01
|
|
Parameter # 16 Hamiltonian term: 1.1455e+00
|
|
Parameter # 16 Overlap term: -5.3655e-01
|
|
Parameter # 17 Hamiltonian term: 8.7576e-01
|
|
Parameter # 17 Overlap term: -4.1773e-01
|
|
Parameter # 18 Hamiltonian term: 7.3910e-01
|
|
Parameter # 18 Overlap term: -3.4858e-01
|
|
Parameter # 19 Hamiltonian term: 4.6036e-01
|
|
Parameter # 19 Overlap term: -2.2632e-01
|
|
Parameter # 20 Hamiltonian term: 2.0490e-01
|
|
Parameter # 20 Overlap term: -1.0316e-01
|
|
Parameter # 21 Hamiltonian term: 2.5006e-01
|
|
Parameter # 21 Overlap term: -1.3982e-01
|
|
Parameter # 22 Hamiltonian term: 1.4222e+00
|
|
Parameter # 22 Overlap term: -6.6988e-01
|
|
Parameter # 23 Hamiltonian term: 2.4765e+00
|
|
Parameter # 23 Overlap term: -1.1572e+00
|
|
Parameter # 24 Hamiltonian term: 2.5667e+00
|
|
Parameter # 24 Overlap term: -1.3196e+00
|
|
Parameter # 25 Hamiltonian term: 2.7367e+00
|
|
Parameter # 25 Overlap term: -1.3325e+00
|
|
Parameter # 26 Hamiltonian term: 3.0599e+00
|
|
Parameter # 26 Overlap term: -1.4103e+00
|
|
Parameter # 27 Hamiltonian term: 3.2224e+00
|
|
Parameter # 27 Overlap term: -1.5824e+00
|
|
Parameter # 28 Hamiltonian term: 3.2076e+00
|
|
Parameter # 28 Overlap term: -1.5662e+00
|
|
Parameter # 29 Hamiltonian term: 2.6678e+00
|
|
Parameter # 29 Overlap term: -1.2705e+00
|
|
Parameter # 30 Hamiltonian term: 1.7535e+00
|
|
Parameter # 30 Overlap term: -8.9351e-01
|
|
Execution time = 5.9614e-02
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="20000">
|
|
<log>
|
|
Number of Parameters: 31
|
|
Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03
|
|
Using RMSprop
|
|
Execution time = 1.6030e-01
|
|
</log>
|
|
<optVariables href="descent_ref.s007.opt.xml">
|
|
CSFcoeff_1 -5.147325e-01 3 1 ON 0
|
|
uu_0 5.733377e-01 1 1 ON 1
|
|
uu_1 3.749509e-01 1 1 ON 2
|
|
uu_2 2.093644e-01 1 1 ON 3
|
|
uu_3 9.562541e-02 1 1 ON 4
|
|
uu_4 1.234844e-02 1 1 ON 5
|
|
uu_5 -3.307294e-02 1 1 ON 6
|
|
uu_6 -2.699596e-02 1 1 ON 7
|
|
uu_7 5.286060e-03 1 1 ON 8
|
|
uu_8 4.050342e-02 1 1 ON 9
|
|
uu_9 2.399866e-02 1 1 ON 10
|
|
ud_0 9.187550e-01 1 1 ON 11
|
|
ud_1 5.739684e-01 1 1 ON 12
|
|
ud_2 3.440307e-01 1 1 ON 13
|
|
ud_3 1.903869e-01 1 1 ON 14
|
|
ud_4 9.044033e-02 1 1 ON 15
|
|
ud_5 3.279301e-02 1 1 ON 16
|
|
ud_6 3.256551e-02 1 1 ON 17
|
|
ud_7 6.430157e-02 1 1 ON 18
|
|
ud_8 7.739578e-02 1 1 ON 19
|
|
ud_9 5.898899e-02 1 1 ON 20
|
|
eH_0 1.971483e-02 1 1 ON 21
|
|
eH_1 3.350075e-02 1 1 ON 22
|
|
eH_2 -1.152590e-01 1 1 ON 23
|
|
eH_3 -9.379382e-02 1 1 ON 24
|
|
eH_4 -1.080660e-01 1 1 ON 25
|
|
eH_5 -7.867282e-02 1 1 ON 26
|
|
eH_6 -3.354351e-02 1 1 ON 27
|
|
eH_7 -6.751319e-03 1 1 ON 28
|
|
eH_8 8.973915e-03 1 1 ON 29
|
|
eH_9 8.794222e-03 1 1 ON 30
|
|
</optVariables>
|
|
Restore the number of walkers to 1, removing 0 walkers.
|
|
</opt>
|
|
</optimization-report>
|
|
QMC Execution time = 0.3227 secs
|
|
|
|
=========================================================
|
|
Start QMCFixedSampleLinearOptimize
|
|
File Root descent_ref.s008 append = no
|
|
=========================================================
|
|
Skip QMCDriver::putQMCInfo
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
=========================================================
|
|
Start VMC
|
|
File Root descent_ref.s008 append = no
|
|
=========================================================
|
|
Using existing walkers
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
<vmc function="put">
|
|
qmc_counter=8 my_counter=0
|
|
time step = 0.05
|
|
blocks = 2000
|
|
steps = 3
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 2e+04
|
|
walkers/mpi = 1
|
|
|
|
stepsbetweensamples = 1
|
|
<parameter name="blocks" condition="int">2000</parameter>
|
|
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
|
<parameter name="check_properties" condition="int">100</parameter>
|
|
<parameter name="checkproperties" condition="int">100</parameter>
|
|
<parameter name="current" condition="int">0</parameter>
|
|
<parameter name="dmcwalkersperthread" condition="real">5000</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">1</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">1</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">2e+04</parameter>
|
|
<parameter name="samplesperthread" condition="real">5000</parameter>
|
|
<parameter name="steps" condition="int">3</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">1</parameter>
|
|
<parameter name="store_configs" condition="int">0</parameter>
|
|
<parameter name="storeconfigs" condition="int">0</parameter>
|
|
<parameter name="sub_steps" condition="int">1</parameter>
|
|
<parameter name="substeps" condition="int">1</parameter>
|
|
<parameter name="tau" condition="au">0.05</parameter>
|
|
<parameter name="time_step" condition="au">0.05</parameter>
|
|
<parameter name="timestep" condition="au">0.05</parameter>
|
|
<parameter name="use_drift" condition="string">no</parameter>
|
|
<parameter name="usedrift" condition="string">no</parameter>
|
|
<parameter name="walkers" condition="int">1</parameter>
|
|
<parameter name="warmup_steps" condition="int">1000</parameter>
|
|
<parameter name="warmupsteps" condition="int">1000</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 1 steps.
|
|
</vmc>
|
|
Restarting, cummulative properties:
|
|
energy = -2.089
|
|
variance = 0
|
|
r2accepted = 1e-10
|
|
r2proposed = 1e-10
|
|
Set drift_modifier UNR parameter a = 1
|
|
Using QMCCostFunction::QMCCostFunction
|
|
Set drift_modifier UNR parameter a = 1.0000e+00
|
|
EstimatorManagerBase::add replace LocalEnergy estimator.
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="2000">
|
|
Cannot make clones again. Use existing 1 clones
|
|
Initial partition of walkers 0 1
|
|
|
|
Using Particle by Particle moves
|
|
Walker moves without drift
|
|
Total Sample Size =20000
|
|
Walker distribution on root = 0 1
|
|
===== Memory Usage after the buffer registration =====
|
|
Available memory on node 0, free + buffers : 0 MB
|
|
Memory footprint by rank 0 on node 0 : 0 MB
|
|
==================================================
|
|
Anonymous Buffer size per walker : 1704 Bytes.
|
|
MEMORY increase 0 MB VMC::resetRun
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 8
|
|
time step = 0.05
|
|
reference energy = -2.04144
|
|
reference variance = 0.0338787
|
|
====================================================
|
|
Execution time = 1.0600e-01
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot descent_ref.s008
|
|
QMCCostFunction is created with 1 threads.
|
|
Using Nonlocal PP in Opt: no
|
|
Number of samples loaded to each thread : 5000
|
|
VMC Eavg = -2.0151e+00
|
|
VMC Evar = 2.2513e-01
|
|
Total weights = 2.0000e+04
|
|
Execution time = 5.6701e-02
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="20000">
|
|
<log>
|
|
entering engine_start function
|
|
<optimization-report>
|
|
<vmc stage="main" blocks="2000">
|
|
Cannot make clones again. Use existing 1 clones
|
|
Initial partition of walkers 0 1
|
|
Using Particle by Particle moves
|
|
Walker moves without drift
|
|
Total Sample Size =20000
|
|
Walker distribution on root = 0 1
|
|
===== Memory Usage after the buffer registration =====
|
|
Available memory on node 0, free + buffers : 0 MB
|
|
Memory footprint by rank 0 on node 0 : 0 MB
|
|
==================================================
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 8
|
|
time step = 0.05
|
|
reference energy = -1.7188
|
|
reference variance = 0.252397
|
|
====================================================
|
|
Execution time = 9.7145e-02
|
|
</vmc>
|
|
<opt stage="setup">
|
|
<log>
|
|
Reading configurations from h5FileRoot descent_ref.s008
|
|
Using Nonlocal PP in Opt: no
|
|
Number of samples loaded to each thread : 5000
|
|
VMC Eavg = -2.0449e+00
|
|
VMC Evar = 1.8054e-01
|
|
Total weights = 2.0000e+04
|
|
e_sum: -4.0898e+04
|
|
w_sum: 2.0000e+04
|
|
e_avg: -2.0449e+00
|
|
e_square_sum: 8.7244e+04
|
|
e_square_avg: 4.3622e+00
|
|
e_var: 1.8054e-01
|
|
Parameter # 0 Hamiltonian term: 1.4774e+00
|
|
Parameter # 0 Overlap term: -7.9271e-01
|
|
Parameter # 1 Hamiltonian term: 8.6142e-04
|
|
Parameter # 1 Overlap term: -1.3027e-03
|
|
Parameter # 2 Hamiltonian term: 3.3054e-02
|
|
Parameter # 2 Overlap term: -2.2851e-02
|
|
Parameter # 3 Hamiltonian term: 2.3719e-01
|
|
Parameter # 3 Overlap term: -1.1885e-01
|
|
Parameter # 4 Hamiltonian term: 5.8105e-01
|
|
Parameter # 4 Overlap term: -2.9134e-01
|
|
Parameter # 5 Hamiltonian term: 8.0841e-01
|
|
Parameter # 5 Overlap term: -4.0157e-01
|
|
Parameter # 6 Hamiltonian term: 7.7530e-01
|
|
Parameter # 6 Overlap term: -3.8468e-01
|
|
Parameter # 7 Hamiltonian term: 6.8978e-01
|
|
Parameter # 7 Overlap term: -3.2773e-01
|
|
Parameter # 8 Hamiltonian term: 5.2629e-01
|
|
Parameter # 8 Overlap term: -2.4819e-01
|
|
Parameter # 9 Hamiltonian term: 2.8935e-01
|
|
Parameter # 9 Overlap term: -1.3396e-01
|
|
Parameter # 10 Hamiltonian term: 1.0829e-01
|
|
Parameter # 10 Overlap term: -5.1391e-02
|
|
Parameter # 11 Hamiltonian term: 5.5213e-02
|
|
Parameter # 11 Overlap term: -3.0163e-02
|
|
Parameter # 12 Hamiltonian term: 4.0925e-01
|
|
Parameter # 12 Overlap term: -2.1086e-01
|
|
Parameter # 13 Hamiltonian term: 1.1680e+00
|
|
Parameter # 13 Overlap term: -5.2798e-01
|
|
Parameter # 14 Hamiltonian term: 1.5978e+00
|
|
Parameter # 14 Overlap term: -7.9201e-01
|
|
Parameter # 15 Hamiltonian term: 1.4556e+00
|
|
Parameter # 15 Overlap term: -7.5301e-01
|
|
Parameter # 16 Hamiltonian term: 1.0918e+00
|
|
Parameter # 16 Overlap term: -5.2678e-01
|
|
Parameter # 17 Hamiltonian term: 9.6427e-01
|
|
Parameter # 17 Overlap term: -4.3089e-01
|
|
Parameter # 18 Hamiltonian term: 7.4077e-01
|
|
Parameter # 18 Overlap term: -3.9132e-01
|
|
Parameter # 19 Hamiltonian term: 4.4261e-01
|
|
Parameter # 19 Overlap term: -2.3078e-01
|
|
Parameter # 20 Hamiltonian term: 1.9072e-01
|
|
Parameter # 20 Overlap term: -7.9146e-02
|
|
Parameter # 21 Hamiltonian term: 2.4147e-01
|
|
Parameter # 21 Overlap term: -1.5904e-01
|
|
Parameter # 22 Hamiltonian term: 1.3799e+00
|
|
Parameter # 22 Overlap term: -7.4091e-01
|
|
Parameter # 23 Hamiltonian term: 2.4546e+00
|
|
Parameter # 23 Overlap term: -1.1983e+00
|
|
Parameter # 24 Hamiltonian term: 2.7193e+00
|
|
Parameter # 24 Overlap term: -1.2750e+00
|
|
Parameter # 25 Hamiltonian term: 2.8070e+00
|
|
Parameter # 25 Overlap term: -1.2831e+00
|
|
Parameter # 26 Hamiltonian term: 2.8954e+00
|
|
Parameter # 26 Overlap term: -1.4130e+00
|
|
Parameter # 27 Hamiltonian term: 3.1617e+00
|
|
Parameter # 27 Overlap term: -1.6300e+00
|
|
Parameter # 28 Hamiltonian term: 3.2584e+00
|
|
Parameter # 28 Overlap term: -1.6217e+00
|
|
Parameter # 29 Hamiltonian term: 2.5287e+00
|
|
Parameter # 29 Overlap term: -1.2771e+00
|
|
Parameter # 30 Hamiltonian term: 1.8557e+00
|
|
Parameter # 30 Overlap term: -8.3554e-01
|
|
Execution time = 6.2590e-02
|
|
</log>
|
|
</opt>
|
|
<opt stage="main" walkers="20000">
|
|
<log>
|
|
Number of Parameters: 31
|
|
Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03
|
|
Using RMSprop
|
|
Execution time = 1.5977e-01
|
|
</log>
|
|
<optVariables href="descent_ref.s008.opt.xml">
|
|
CSFcoeff_1 -5.141183e-01 3 1 ON 0
|
|
uu_0 5.734571e-01 1 1 ON 1
|
|
uu_1 3.759764e-01 1 1 ON 2
|
|
uu_2 2.099160e-01 1 1 ON 3
|
|
uu_3 9.552601e-02 1 1 ON 4
|
|
uu_4 1.303407e-02 1 1 ON 5
|
|
uu_5 -3.284458e-02 1 1 ON 6
|
|
uu_6 -2.764588e-02 1 1 ON 7
|
|
uu_7 5.475862e-03 1 1 ON 8
|
|
uu_8 3.899912e-02 1 1 ON 9
|
|
uu_9 2.390472e-02 1 1 ON 10
|
|
ud_0 9.197151e-01 1 1 ON 11
|
|
ud_1 5.753101e-01 1 1 ON 12
|
|
ud_2 3.420667e-01 1 1 ON 13
|
|
ud_3 1.906547e-01 1 1 ON 14
|
|
ud_4 9.145158e-02 1 1 ON 15
|
|
ud_5 3.279148e-02 1 1 ON 16
|
|
ud_6 3.043792e-02 1 1 ON 17
|
|
ud_7 6.719717e-02 1 1 ON 18
|
|
ud_8 7.848357e-02 1 1 ON 19
|
|
ud_9 5.756116e-02 1 1 ON 20
|
|
eH_0 2.099863e-02 1 1 ON 21
|
|
eH_1 3.626974e-02 1 1 ON 22
|
|
eH_2 -1.149924e-01 1 1 ON 23
|
|
eH_3 -9.575414e-02 1 1 ON 24
|
|
eH_4 -1.097133e-01 1 1 ON 25
|
|
eH_5 -7.769181e-02 1 1 ON 26
|
|
eH_6 -3.234172e-02 1 1 ON 27
|
|
eH_7 -6.454531e-03 1 1 ON 28
|
|
eH_8 1.052598e-02 1 1 ON 29
|
|
eH_9 6.573607e-03 1 1 ON 30
|
|
</optVariables>
|
|
Restore the number of walkers to 1, removing 0 walkers.
|
|
</opt>
|
|
</optimization-report>
|
|
QMC Execution time = 0.3233 secs
|
|
|
|
=========================================================
|
|
Start VMC
|
|
File Root descent_ref.s009 append = no
|
|
=========================================================
|
|
Resetting walkers
|
|
Using the current 1 walkers.
|
|
Total number of walkers: 4
|
|
Total weight: 4
|
|
Resetting Properties of the walkers 1 x 13
|
|
|
|
<vmc function="put">
|
|
qmc_counter=0 my_counter=0
|
|
time step = 0.05
|
|
blocks = 1000
|
|
steps = 5000
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 0
|
|
walkers/mpi = 1
|
|
|
|
stepsbetweensamples = 5005000
|
|
<parameter name="blocks" condition="int">1000</parameter>
|
|
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
|
<parameter name="check_properties" condition="int">100</parameter>
|
|
<parameter name="checkproperties" condition="int">100</parameter>
|
|
<parameter name="current" condition="int">0</parameter>
|
|
<parameter name="dmcwalkersperthread" condition="real">0</parameter>
|
|
<parameter name="maxcpusecs" condition="real">3.6e+05</parameter>
|
|
<parameter name="record_configs" condition="int">0</parameter>
|
|
<parameter name="record_walkers" condition="int">5005000</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">5005000</parameter>
|
|
<parameter name="rewind" condition="int">0</parameter>
|
|
<parameter name="samples" condition="real">0</parameter>
|
|
<parameter name="samplesperthread" condition="real">0</parameter>
|
|
<parameter name="steps" condition="int">5000</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">5005000</parameter>
|
|
<parameter name="store_configs" condition="int">0</parameter>
|
|
<parameter name="storeconfigs" condition="int">0</parameter>
|
|
<parameter name="sub_steps" condition="int">1</parameter>
|
|
<parameter name="substeps" condition="int">1</parameter>
|
|
<parameter name="tau" condition="au">0.05</parameter>
|
|
<parameter name="time_step" condition="au">0.05</parameter>
|
|
<parameter name="timestep" condition="au">0.05</parameter>
|
|
<parameter name="use_drift" condition="string">yes</parameter>
|
|
<parameter name="usedrift" condition="string">yes</parameter>
|
|
<parameter name="walkers" condition="int">1</parameter>
|
|
<parameter name="warmup_steps" condition="int">100</parameter>
|
|
<parameter name="warmupsteps" condition="int">100</parameter>
|
|
DumpConfig==false Nothing (configurations, state) will be saved.
|
|
Walker Samples are dumped every 5005000 steps.
|
|
</vmc>
|
|
Set drift_modifier UNR parameter a = 1
|
|
Cannot make clones again. Use existing 1 clones
|
|
Initial partition of walkers 0 1
|
|
|
|
Using Particle by Particle moves
|
|
Walker moves with drift
|
|
Total Sample Size =0
|
|
Walker distribution on root = 0 1
|
|
===== Memory Usage after the buffer registration =====
|
|
Available memory on node 0, free + buffers : 0 MB
|
|
Memory footprint by rank 0 on node 0 : 0 MB
|
|
==================================================
|
|
Anonymous Buffer size per walker : 1704 Bytes.
|
|
MEMORY increase 0 MB VMC::resetRun
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 9
|
|
time step = 0.05
|
|
reference energy = -1.78793
|
|
reference variance = 0.146344
|
|
====================================================
|
|
QMC Execution time = 66.43 secs
|
|
Total Execution time = 69.4 secs
|
|
|
|
=========================================================
|
|
A new xml input file : descent_ref.s009.cont.xml
|