1 Input file(s): vmc_long_noj.in.xml 2 3===================================================== 4 QMCPACK 3.4.0 5 6 (c) Copyright 2003- QMCPACK developers 7 8 Please cite: 9 J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018) 10 https://doi.org/10.1088/1361-648X/aab9c3 11 12 Git branch: HEAD 13 Last git commit: ea23ca60d73178e72bd4639677282e070a3be112-dirty 14 Last git commit date: Tue Jun 26 14:08:17 2018 -0500 15 Last git commit subject: New Converged Pyscf references for FeCO6 16===================================================== 17 Global options 18 19 MPI Nodes = 1 20 MPI Nodes per group = 1 21 MPI Group ID = 0 22 OMP_NUM_THREADS = 16 23 24 Precision used in this calculation, see definitions in the manual: 25 Base precision = double 26 Full precision = double 27 28 Input XML = vmc_long_noj.in.xml 29 30 Project = vmc_long_noj 31 date = 2018-07-05 12:57:20 CDT 32 host = beboplogin2 33 34 Random Number 35 ------------- 36 Offset for the random number seeds based on time: 0 37 38 Range of prime numbers to use as seeds over processors and threads = 3-61 39 40 41 Lattice 42 ------- 43 Lattice is not specified for the Open BC. Add a huge box. 44 Simulation cell radius = 50000.000000 bohr 45 Wigner-Seitz cell radius = 50000.000000 bohr 46 47 Particle Set 48 ------------ 49 Name: e 50 Initializing the lattice by the global supercell 51 All the species have the same mass 1.000000 52 Particle set size: 4 53 54 Particle Set 55 ------------ 56 Name: ion0 57 Initializing the lattice by the global supercell 58 Distinctive masses for each species 59 Particle set size: 2 60 61 Wavefunction setup: 62 ------------------- 63 Name: psi0 64 Created SPOSet builder named 'LCAOBSet' of type molecularorbital 65 LCAO: SoaAtomicBasisSet<MultiQuintic,0> 66 67 Distance table for similar particles (A-A): 68 source/target: e 69 Using structure-of-arrays (SoA) data layout 70 Distance computations use open boundary conditions in 3D. 71 72 73 Distance table for dissimilar particles (A-B): 74 source: ion0 target: e 75 Using structure-of-arrays (SoA) data layout 76 Distance computations use open boundary conditions in 3D. 77 78 AO BasisSet for Li 79 Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess 80Using log grid with default values: ri = 0.000001 rf = 100.000000 npts = 1001 81 R(n,l,m,s) 0 0 0 0 82 R(n,l,m,s) 1 0 0 0 83 R(n,l,m,s) 2 0 0 0 84 R(n,l,m,s) 3 0 0 0 85 R(n,l,m,s) 4 0 0 0 86 R(n,l,m,s) 5 0 0 0 87 R(n,l,m,s) 6 1 0 0 88 R(n,l,m,s) 7 1 0 0 89 R(n,l,m,s) 8 1 0 0 90 R(n,l,m,s) 9 1 0 0 91 R(n,l,m,s) 10 1 0 0 92 R(n,l,m,s) 11 2 0 0 93 R(n,l,m,s) 12 2 0 0 94 R(n,l,m,s) 13 2 0 0 95 R(n,l,m,s) 14 2 0 0 96 R(n,l,m,s) 15 3 0 0 97 R(n,l,m,s) 16 3 0 0 98 R(n,l,m,s) 17 3 0 0 99 R(n,l,m,s) 18 4 0 0 100 R(n,l,m,s) 19 4 0 0 101Expanding Ylm (angular function) according to Gamess using cartesian gaussians 102Adding 1 cartesian gaussian orbitals for l= 0 103Adding 1 cartesian gaussian orbitals for l= 0 104Adding 1 cartesian gaussian orbitals for l= 0 105Adding 1 cartesian gaussian orbitals for l= 0 106Adding 1 cartesian gaussian orbitals for l= 0 107Adding 1 cartesian gaussian orbitals for l= 0 108Adding 3 cartesian gaussian orbitals for l= 1 109Adding 3 cartesian gaussian orbitals for l= 1 110Adding 3 cartesian gaussian orbitals for l= 1 111Adding 3 cartesian gaussian orbitals for l= 1 112Adding 3 cartesian gaussian orbitals for l= 1 113Adding 6 cartesian gaussian orbitals for l= 2 114Adding 6 cartesian gaussian orbitals for l= 2 115Adding 6 cartesian gaussian orbitals for l= 2 116Adding 6 cartesian gaussian orbitals for l= 2 117Adding 10 cartesian gaussian orbitals for l= 3 118Adding 10 cartesian gaussian orbitals for l= 3 119Adding 10 cartesian gaussian orbitals for l= 3 120Adding 15 cartesian gaussian orbitals for l= 4 121Adding 15 cartesian gaussian orbitals for l= 4 122 Maximum Angular Momentum = 4 123 Number of Radial functors = 20 124 Basis size = 105 125 126 AO BasisSet for H 127 Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess 128Using log grid with default values: ri = 0.000001 rf = 100.000000 npts = 1001 129 R(n,l,m,s) 0 0 0 0 130 R(n,l,m,s) 1 0 0 0 131 R(n,l,m,s) 2 0 0 0 132 R(n,l,m,s) 3 0 0 0 133 R(n,l,m,s) 4 0 0 0 134 R(n,l,m,s) 5 1 0 0 135 R(n,l,m,s) 6 1 0 0 136 R(n,l,m,s) 7 1 0 0 137 R(n,l,m,s) 8 1 0 0 138 R(n,l,m,s) 9 2 0 0 139 R(n,l,m,s) 10 2 0 0 140 R(n,l,m,s) 11 2 0 0 141 R(n,l,m,s) 12 3 0 0 142 R(n,l,m,s) 13 3 0 0 143 R(n,l,m,s) 14 4 0 0 144Expanding Ylm (angular function) according to Gamess using cartesian gaussians 145Adding 1 cartesian gaussian orbitals for l= 0 146Adding 1 cartesian gaussian orbitals for l= 0 147Adding 1 cartesian gaussian orbitals for l= 0 148Adding 1 cartesian gaussian orbitals for l= 0 149Adding 1 cartesian gaussian orbitals for l= 0 150Adding 3 cartesian gaussian orbitals for l= 1 151Adding 3 cartesian gaussian orbitals for l= 1 152Adding 3 cartesian gaussian orbitals for l= 1 153Adding 3 cartesian gaussian orbitals for l= 1 154Adding 6 cartesian gaussian orbitals for l= 2 155Adding 6 cartesian gaussian orbitals for l= 2 156Adding 6 cartesian gaussian orbitals for l= 2 157Adding 10 cartesian gaussian orbitals for l= 3 158Adding 10 cartesian gaussian orbitals for l= 3 159Adding 15 cartesian gaussian orbitals for l= 4 160 Maximum Angular Momentum = 4 161 Number of Radial functors = 15 162 Basis size = 70 163 164Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital 165 Building SPOSet '' with '' basis set. 166Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital 167 Building SPOSet '' with '' basis set. 168 Creating a determinant updet group=0 sposet=updet 169 Reusing a SPO set updet 170Using DiracDeterminantBase 171 172 Creating a determinant downdet group=1 sposet=downdet 173 Reusing a SPO set downdet 174Using DiracDeterminantBase 175 176 FermionWF = SlaterDet 177 QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian 178 QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian 179QMCHamiltonian::addOperatorType added type coulomb named ElecElec 180 181 Distance table for similar particles (A-A): 182 source/target: ion0 183 Using structure-of-arrays (SoA) data layout 184 Distance computations use open boundary conditions in 3D. 185 186 QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian 187QMCHamiltonian::addOperatorType added type coulomb named IonIon 188 QMCHamiltonian::addOperator ElecIon to H, physical Hamiltonian 189QMCHamiltonian::addOperatorType added type coulomb named ElecIon 190 QMCHamiltonian::addOperator Flux to auxH 191QMCHamiltonian::addOperatorType added type flux named Flux 192 193 QMCHamiltonian::add2WalkerProperty added 194 5 to P::PropertyList 195 0 to P::Collectables 196 starting Index of the observables in P::PropertyList = 9 197ParticleSetPool::randomize 198<init source="ion0" target="e"> 199</init> 200 Initialization Execution time = 0.0548 secs 201========================================================= 202 Summary of QMC systems 203========================================================= 204ParticleSetPool has: 205 206 ParticleSet e : 0 2 4 207 208 4 209 210 u -1.2764429951e-01 1.0786768198e+00 -5.2303108332e-01 211 u 1.1865860969e+00 1.4443538095e-01 1.5668477401e-01 212 d -3.2702253335e-02 -2.0933875752e-01 -1.1868050009e+00 213 d -4.6087073765e-01 8.7889681620e-01 3.6984216991e+00 214 215 ParticleSet ion0 : 0 1 2 216 217 2 218 219 Li 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 220 H 0.0000000000e+00 0.0000000000e+00 3.0139242100e+00 221 222 Hamiltonian h0 223 Kinetic Kinetic energy 224 ElecElec CoulombAA source/target e 225 226 IonIon CoulombAA source/target ion0 227 228 ElecIon CoulombAB source=ion0 229 230 231========================================================= 232 Start VMCSingleOMP 233 File Root vmc_long_noj.s000 append = no 234========================================================= 235 Adding 16 walkers to 0 existing sets 236 Total number of walkers: 1.6000000000e+01 237 Total weight: 1.6000000000e+01 238 Resetting Properties of the walkers 1 x 14 239 240<vmc function="put"> 241 qmc_counter=0 my_counter=0 242 time step = 4.0000000000e-01 243 blocks = 200 244 steps = 30000 245 substeps = 3 246 current = 0 247 target samples = 0.0000000000e+00 248 walkers/mpi = 16 249 250 stepsbetweensamples = 6030000 251<parameter name="blocks" condition="int">200</parameter> 252<parameter name="blocks_between_recompute" condition="int">0</parameter> 253<parameter name="check_properties" condition="int">100</parameter> 254<parameter name="checkproperties" condition="int">100</parameter> 255<parameter name="current" condition="int">0</parameter> 256<parameter name="dmcwalkersperthread" condition="real">0.0000000000e+00</parameter> 257<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 258<parameter name="record_configs" condition="int">0</parameter> 259<parameter name="record_walkers" condition="int">6030000</parameter> 260<parameter name="recordconfigs" condition="int">0</parameter> 261<parameter name="recordwalkers" condition="int">6030000</parameter> 262<parameter name="rewind" condition="int">0</parameter> 263<parameter name="samples" condition="real">0.0000000000e+00</parameter> 264<parameter name="samplesperthread" condition="real">0.0000000000e+00</parameter> 265<parameter name="steps" condition="int">30000</parameter> 266<parameter name="stepsbetweensamples" condition="int">6030000</parameter> 267<parameter name="store_configs" condition="int">0</parameter> 268<parameter name="storeconfigs" condition="int">0</parameter> 269<parameter name="sub_steps" condition="int">3</parameter> 270<parameter name="substeps" condition="int">3</parameter> 271<parameter name="tau" condition="au">4.0000000000e-01</parameter> 272<parameter name="time_step" condition="au">4.0000000000e-01</parameter> 273<parameter name="timestep" condition="au">4.0000000000e-01</parameter> 274<parameter name="use_drift" condition="string">yes</parameter> 275<parameter name="usedrift" condition="string">yes</parameter> 276<parameter name="walkers" condition="int">16</parameter> 277<parameter name="warmup_steps" condition="int">50</parameter> 278<parameter name="warmupsteps" condition="int">50</parameter> 279 DumpConfig==false Nothing (configurations, state) will be saved. 280 Walker Samples are dumped every 6030000 steps. 281</vmc> 282 Adding a default LocalEnergyEstimator for the MainEstimator 283 CloneManager::makeClones makes 16 clones for W/Psi/H. 284 Cloning methods for both Psi and H are used 285===== Memory Usage before cloning ===== 286Available memory on node 0, free + buffers : 119401 MB 287Memory footprint by rank 0 on node 0 : 62 MB 288================================================== 289===== Memory Usage after cloning ===== 290Available memory on node 0, free + buffers : 119394 MB 291Memory footprint by rank 0 on node 0 : 68 MB 292================================================== 293 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 294 295 Using Particle by Particle moves 296 Walker moves with drift 297 Total Sample Size =0 298 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 299===== Memory Usage after the buffer registration ===== 300Available memory on node 0, free + buffers : 119378 MB 301Memory footprint by rank 0 on node 0 : 85 MB 302================================================== 303 Anonymous Buffer size per walker : 768 Bytes. 304MEMORY increase 0 MB VMCSingleOMP::resetRun 305==================================================== 306 SimpleFixedNodeBranch::finalize after a VMC block 307 QMC counter = 0 308 time step = 0.4 309 reference energy = -7.78328 310 reference variance = 0.894547 311==================================================== 312 QMC Execution time = 3.1217e+02 secs 313 Total Execution time = 3.1217e+02 secs 314 315========================================================= 316 A new xml input file : vmc_long_noj.s000.cont.xml 317