Input file(s): vmc_long_noj.in.xml ===================================================== QMCPACK 3.4.0 (c) Copyright 2003- QMCPACK developers Please cite: J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018) https://doi.org/10.1088/1361-648X/aab9c3 Git branch: HEAD Last git commit: ea23ca60d73178e72bd4639677282e070a3be112-dirty Last git commit date: Tue Jun 26 14:08:17 2018 -0500 Last git commit subject: New Converged Pyscf references for FeCO6 ===================================================== Global options MPI Nodes = 1 MPI Nodes per group = 1 MPI Group ID = 0 OMP_NUM_THREADS = 16 Precision used in this calculation, see definitions in the manual: Base precision = double Full precision = double Input XML = vmc_long_noj.in.xml Project = vmc_long_noj date = 2018-07-05 12:57:20 CDT host = beboplogin2 Random Number ------------- Offset for the random number seeds based on time: 0 Range of prime numbers to use as seeds over processors and threads = 3-61 Lattice ------- Lattice is not specified for the Open BC. Add a huge box. Simulation cell radius = 50000.000000 bohr Wigner-Seitz cell radius = 50000.000000 bohr Particle Set ------------ Name: e Initializing the lattice by the global supercell All the species have the same mass 1.000000 Particle set size: 4 Particle Set ------------ Name: ion0 Initializing the lattice by the global supercell Distinctive masses for each species Particle set size: 2 Wavefunction setup: ------------------- Name: psi0 Created SPOSet builder named 'LCAOBSet' of type molecularorbital LCAO: SoaAtomicBasisSet Distance table for similar particles (A-A): source/target: e Using structure-of-arrays (SoA) data layout Distance computations use open boundary conditions in 3D. Distance table for dissimilar particles (A-B): source: ion0 target: e Using structure-of-arrays (SoA) data layout Distance computations use open boundary conditions in 3D. AO BasisSet for Li Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess Using log grid with default values: ri = 0.000001 rf = 100.000000 npts = 1001 R(n,l,m,s) 0 0 0 0 R(n,l,m,s) 1 0 0 0 R(n,l,m,s) 2 0 0 0 R(n,l,m,s) 3 0 0 0 R(n,l,m,s) 4 0 0 0 R(n,l,m,s) 5 0 0 0 R(n,l,m,s) 6 1 0 0 R(n,l,m,s) 7 1 0 0 R(n,l,m,s) 8 1 0 0 R(n,l,m,s) 9 1 0 0 R(n,l,m,s) 10 1 0 0 R(n,l,m,s) 11 2 0 0 R(n,l,m,s) 12 2 0 0 R(n,l,m,s) 13 2 0 0 R(n,l,m,s) 14 2 0 0 R(n,l,m,s) 15 3 0 0 R(n,l,m,s) 16 3 0 0 R(n,l,m,s) 17 3 0 0 R(n,l,m,s) 18 4 0 0 R(n,l,m,s) 19 4 0 0 Expanding Ylm (angular function) according to Gamess using cartesian gaussians Adding 1 cartesian gaussian orbitals for l= 0 Adding 1 cartesian gaussian orbitals for l= 0 Adding 1 cartesian gaussian orbitals for l= 0 Adding 1 cartesian gaussian orbitals for l= 0 Adding 1 cartesian gaussian orbitals for l= 0 Adding 1 cartesian gaussian orbitals for l= 0 Adding 3 cartesian gaussian orbitals for l= 1 Adding 3 cartesian gaussian orbitals for l= 1 Adding 3 cartesian gaussian orbitals for l= 1 Adding 3 cartesian gaussian orbitals for l= 1 Adding 3 cartesian gaussian orbitals for l= 1 Adding 6 cartesian gaussian orbitals for l= 2 Adding 6 cartesian gaussian orbitals for l= 2 Adding 6 cartesian gaussian orbitals for l= 2 Adding 6 cartesian gaussian orbitals for l= 2 Adding 10 cartesian gaussian orbitals for l= 3 Adding 10 cartesian gaussian orbitals for l= 3 Adding 10 cartesian gaussian orbitals for l= 3 Adding 15 cartesian gaussian orbitals for l= 4 Adding 15 cartesian gaussian orbitals for l= 4 Maximum Angular Momentum = 4 Number of Radial functors = 20 Basis size = 105 AO BasisSet for H Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess Using log grid with default values: ri = 0.000001 rf = 100.000000 npts = 1001 R(n,l,m,s) 0 0 0 0 R(n,l,m,s) 1 0 0 0 R(n,l,m,s) 2 0 0 0 R(n,l,m,s) 3 0 0 0 R(n,l,m,s) 4 0 0 0 R(n,l,m,s) 5 1 0 0 R(n,l,m,s) 6 1 0 0 R(n,l,m,s) 7 1 0 0 R(n,l,m,s) 8 1 0 0 R(n,l,m,s) 9 2 0 0 R(n,l,m,s) 10 2 0 0 R(n,l,m,s) 11 2 0 0 R(n,l,m,s) 12 3 0 0 R(n,l,m,s) 13 3 0 0 R(n,l,m,s) 14 4 0 0 Expanding Ylm (angular function) according to Gamess using cartesian gaussians Adding 1 cartesian gaussian orbitals for l= 0 Adding 1 cartesian gaussian orbitals for l= 0 Adding 1 cartesian gaussian orbitals for l= 0 Adding 1 cartesian gaussian orbitals for l= 0 Adding 1 cartesian gaussian orbitals for l= 0 Adding 3 cartesian gaussian orbitals for l= 1 Adding 3 cartesian gaussian orbitals for l= 1 Adding 3 cartesian gaussian orbitals for l= 1 Adding 3 cartesian gaussian orbitals for l= 1 Adding 6 cartesian gaussian orbitals for l= 2 Adding 6 cartesian gaussian orbitals for l= 2 Adding 6 cartesian gaussian orbitals for l= 2 Adding 10 cartesian gaussian orbitals for l= 3 Adding 10 cartesian gaussian orbitals for l= 3 Adding 15 cartesian gaussian orbitals for l= 4 Maximum Angular Momentum = 4 Number of Radial functors = 15 Basis size = 70 Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital Building SPOSet '' with '' basis set. Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital Building SPOSet '' with '' basis set. Creating a determinant updet group=0 sposet=updet Reusing a SPO set updet Using DiracDeterminantBase Creating a determinant downdet group=1 sposet=downdet Reusing a SPO set downdet Using DiracDeterminantBase FermionWF = SlaterDet QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian QMCHamiltonian::addOperatorType added type coulomb named ElecElec Distance table for similar particles (A-A): source/target: ion0 Using structure-of-arrays (SoA) data layout Distance computations use open boundary conditions in 3D. QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian QMCHamiltonian::addOperatorType added type coulomb named IonIon QMCHamiltonian::addOperator ElecIon to H, physical Hamiltonian QMCHamiltonian::addOperatorType added type coulomb named ElecIon QMCHamiltonian::addOperator Flux to auxH QMCHamiltonian::addOperatorType added type flux named Flux QMCHamiltonian::add2WalkerProperty added 5 to P::PropertyList 0 to P::Collectables starting Index of the observables in P::PropertyList = 9 ParticleSetPool::randomize Initialization Execution time = 0.0548 secs ========================================================= Summary of QMC systems ========================================================= ParticleSetPool has: ParticleSet e : 0 2 4 4 u -1.2764429951e-01 1.0786768198e+00 -5.2303108332e-01 u 1.1865860969e+00 1.4443538095e-01 1.5668477401e-01 d -3.2702253335e-02 -2.0933875752e-01 -1.1868050009e+00 d -4.6087073765e-01 8.7889681620e-01 3.6984216991e+00 ParticleSet ion0 : 0 1 2 2 Li 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 H 0.0000000000e+00 0.0000000000e+00 3.0139242100e+00 Hamiltonian h0 Kinetic Kinetic energy ElecElec CoulombAA source/target e IonIon CoulombAA source/target ion0 ElecIon CoulombAB source=ion0 ========================================================= Start VMCSingleOMP File Root vmc_long_noj.s000 append = no ========================================================= Adding 16 walkers to 0 existing sets Total number of walkers: 1.6000000000e+01 Total weight: 1.6000000000e+01 Resetting Properties of the walkers 1 x 14 qmc_counter=0 my_counter=0 time step = 4.0000000000e-01 blocks = 200 steps = 30000 substeps = 3 current = 0 target samples = 0.0000000000e+00 walkers/mpi = 16 stepsbetweensamples = 6030000 200 0 100 100 0 0.0000000000e+00 3.6000000000e+05 0 6030000 0 6030000 0 0.0000000000e+00 0.0000000000e+00 30000 6030000 0 0 3 3 4.0000000000e-01 4.0000000000e-01 4.0000000000e-01 yes yes 16 50 50 DumpConfig==false Nothing (configurations, state) will be saved. Walker Samples are dumped every 6030000 steps. Adding a default LocalEnergyEstimator for the MainEstimator CloneManager::makeClones makes 16 clones for W/Psi/H. Cloning methods for both Psi and H are used ===== Memory Usage before cloning ===== Available memory on node 0, free + buffers : 119401 MB Memory footprint by rank 0 on node 0 : 62 MB ================================================== ===== Memory Usage after cloning ===== Available memory on node 0, free + buffers : 119394 MB Memory footprint by rank 0 on node 0 : 68 MB ================================================== Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Using Particle by Particle moves Walker moves with drift Total Sample Size =0 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ===== Memory Usage after the buffer registration ===== Available memory on node 0, free + buffers : 119378 MB Memory footprint by rank 0 on node 0 : 85 MB ================================================== Anonymous Buffer size per walker : 768 Bytes. MEMORY increase 0 MB VMCSingleOMP::resetRun ==================================================== SimpleFixedNodeBranch::finalize after a VMC block QMC counter = 0 time step = 0.4 reference energy = -7.78328 reference variance = 0.894547 ==================================================== QMC Execution time = 3.1217e+02 secs Total Execution time = 3.1217e+02 secs ========================================================= A new xml input file : vmc_long_noj.s000.cont.xml