1 Input file(s): vmc_short_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_short_noj.in.xml 29 30 Project = vmc_short_noj 31 date = 2018-07-05 09:17:25 CDT 32 host = beboplogin2 33 34 Random Number 35 ------------- 36 Offset for the random number seeds based on time: 117 37 38 Range of prime numbers to use as seeds over processors and threads = 653-761 39 40 41 Particle Set 42 ------------ 43 Name: ion0 44 All the species have the same mass 1 45 Particle set size: 2 46 47 Particle Set 48 ------------ 49 Name: e 50 All the species have the same mass 1 51 Particle set size: 4 52 53 Wavefunction setup: 54 ------------------- 55 Name: psi0 56 LCAO: SoaAtomicBasisSet<MultiQuintic,0> 57 58 Distance table for similar particles (A-A): 59 source/target: e 60 Using structure-of-arrays (SoA) data layout 61 Distance computations use open boundary conditions in 3D. 62 63 64 Distance table for dissimilar particles (A-B): 65 source: ion0 target: e 66 Using structure-of-arrays (SoA) data layout 67 Distance computations use open boundary conditions in 3D. 68 69Reading BasisSet from HDF5 file:../LiH-QP.orbs.h5 70<input node="atomicBasisSet" name="Gaussian" Morder="gaussian" angular="cartesian" elementType="Li" normalized="no" basisType="Numerical" addSign="0" /> 71 AO BasisSet for Li 72 Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess 73 Grid is created by the input paremters in h5 74 Using log grid ri = 1e-06 rf = 100 npts = 1001 75 R(n,l,m,s) 0 0 0 0 76 R(n,l,m,s) 1 0 0 0 77 R(n,l,m,s) 2 0 0 0 78 R(n,l,m,s) 3 0 0 0 79 R(n,l,m,s) 4 0 0 0 80 R(n,l,m,s) 5 0 0 0 81 R(n,l,m,s) 6 1 0 0 82 R(n,l,m,s) 7 1 0 0 83 R(n,l,m,s) 8 1 0 0 84 R(n,l,m,s) 9 1 0 0 85 R(n,l,m,s) 10 1 0 0 86 R(n,l,m,s) 11 2 0 0 87 R(n,l,m,s) 12 2 0 0 88 R(n,l,m,s) 13 2 0 0 89 R(n,l,m,s) 14 2 0 0 90 R(n,l,m,s) 15 3 0 0 91 R(n,l,m,s) 16 3 0 0 92 R(n,l,m,s) 17 3 0 0 93 R(n,l,m,s) 18 4 0 0 94 R(n,l,m,s) 19 4 0 0 95Expanding Ylm (angular function) according to Gamess using cartesian gaussians 96Adding 1 cartesian gaussian orbitals for l= 0 97Adding 1 cartesian gaussian orbitals for l= 0 98Adding 1 cartesian gaussian orbitals for l= 0 99Adding 1 cartesian gaussian orbitals for l= 0 100Adding 1 cartesian gaussian orbitals for l= 0 101Adding 1 cartesian gaussian orbitals for l= 0 102Adding 3 cartesian gaussian orbitals for l= 1 103Adding 3 cartesian gaussian orbitals for l= 1 104Adding 3 cartesian gaussian orbitals for l= 1 105Adding 3 cartesian gaussian orbitals for l= 1 106Adding 3 cartesian gaussian orbitals for l= 1 107Adding 6 cartesian gaussian orbitals for l= 2 108Adding 6 cartesian gaussian orbitals for l= 2 109Adding 6 cartesian gaussian orbitals for l= 2 110Adding 6 cartesian gaussian orbitals for l= 2 111Adding 10 cartesian gaussian orbitals for l= 3 112Adding 10 cartesian gaussian orbitals for l= 3 113Adding 10 cartesian gaussian orbitals for l= 3 114Adding 15 cartesian gaussian orbitals for l= 4 115Adding 15 cartesian gaussian orbitals for l= 4 116 Maximum Angular Momentum = 4 117 Number of Radial functors = 20 118 Basis size = 105 119 120<input node="atomicBasisSet" name="Gaussian" Morder="gaussian" angular="cartesian" elementType="H" normalized="no" basisType="Numerical" addSign="0" /> 121 AO BasisSet for H 122 Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess 123 Grid is created by the input paremters in h5 124 Using log grid ri = 1e-06 rf = 100 npts = 1001 125 R(n,l,m,s) 0 0 0 0 126 R(n,l,m,s) 1 0 0 0 127 R(n,l,m,s) 2 0 0 0 128 R(n,l,m,s) 3 0 0 0 129 R(n,l,m,s) 4 0 0 0 130 R(n,l,m,s) 5 1 0 0 131 R(n,l,m,s) 6 1 0 0 132 R(n,l,m,s) 7 1 0 0 133 R(n,l,m,s) 8 1 0 0 134 R(n,l,m,s) 9 2 0 0 135 R(n,l,m,s) 10 2 0 0 136 R(n,l,m,s) 11 2 0 0 137 R(n,l,m,s) 12 3 0 0 138 R(n,l,m,s) 13 3 0 0 139 R(n,l,m,s) 14 4 0 0 140Expanding Ylm (angular function) according to Gamess using cartesian gaussians 141Adding 1 cartesian gaussian orbitals for l= 0 142Adding 1 cartesian gaussian orbitals for l= 0 143Adding 1 cartesian gaussian orbitals for l= 0 144Adding 1 cartesian gaussian orbitals for l= 0 145Adding 1 cartesian gaussian orbitals for l= 0 146Adding 3 cartesian gaussian orbitals for l= 1 147Adding 3 cartesian gaussian orbitals for l= 1 148Adding 3 cartesian gaussian orbitals for l= 1 149Adding 3 cartesian gaussian orbitals for l= 1 150Adding 6 cartesian gaussian orbitals for l= 2 151Adding 6 cartesian gaussian orbitals for l= 2 152Adding 6 cartesian gaussian orbitals for l= 2 153Adding 10 cartesian gaussian orbitals for l= 3 154Adding 10 cartesian gaussian orbitals for l= 3 155Adding 15 cartesian gaussian orbitals for l= 4 156 Maximum Angular Momentum = 4 157 Number of Radial functors = 15 158 Basis size = 70 159 160 Created SPOSet builder named 'LCAOBSet' of type molecularorbital 161Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital 162 Building SPOSet '' with '' basis set. 163Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital 164 Building SPOSet '' with '' basis set. 165 Creating a determinant updet group=0 sposet=updet 166 Reusing a SPO set updet 167Using DiracDeterminantBase 168 169 Creating a determinant downdet group=1 sposet=downdet 170 Reusing a SPO set downdet 171Using DiracDeterminantBase 172 173 FermionWF = SlaterDet 174 QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian 175 QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian 176QMCHamiltonian::addOperatorType added type coulomb named ElecElec 177 178 Distance table for similar particles (A-A): 179 source/target: ion0 180 Using structure-of-arrays (SoA) data layout 181 Distance computations use open boundary conditions in 3D. 182 183 QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian 184QMCHamiltonian::addOperatorType added type coulomb named IonIon 185 QMCHamiltonian::addOperator IonElec to H, physical Hamiltonian 186QMCHamiltonian::addOperatorType added type coulomb named IonElec 187 188 QMCHamiltonian::add2WalkerProperty added 189 4 to P::PropertyList 190 0 to P::Collectables 191 starting Index of the observables in P::PropertyList = 9 192ParticleSetPool::randomize 193<init source="ion0" target="e"> 194</init> 195 Initialization Execution time = 0.04869 secs 196========================================================= 197 Summary of QMC systems 198========================================================= 199ParticleSetPool has: 200 201 ParticleSet e : 0 2 4 202 203 4 204 205 u 1.9488242289e-02 2.5700961053e-01 -1.1776944847e+00 206 u 9.1151412435e-01 -2.0205398219e-02 7.8875330352e-01 207 d 1.4787894323e-01 1.1729326382e+00 2.3613317282e-01 208 d 1.8014159278e-01 -1.1757040106e+00 2.8172844085e+00 209 210 ParticleSet ion0 : 0 1 2 211 212 2 213 214 Li 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 215 H 0.0000000000e+00 0.0000000000e+00 3.0139239693e+00 216 217 Hamiltonian h0 218 Kinetic Kinetic energy 219 ElecElec CoulombAA source/target e 220 221 IonIon CoulombAA source/target ion0 222 223 IonElec CoulombAB source=ion0 224 225 226========================================================= 227 Start VMCSingleOMP 228 File Root vmc_short_noj.s000 append = no 229========================================================= 230 Adding 16 walkers to 0 existing sets 231 Total number of walkers: 1.6000000000e+01 232 Total weight: 1.6000000000e+01 233 Resetting Properties of the walkers 1 x 13 234 235<vmc function="put"> 236 qmc_counter=0 my_counter=0 237 time step = 1.0000000000e-01 238 blocks = 200 239 steps = 3000 240 substeps = 3 241 current = 0 242 target samples = 1.6000000000e+04 243 walkers/mpi = 16 244 245 stepsbetweensamples = 600 246<parameter name="blocks" condition="int">200</parameter> 247<parameter name="blocks_between_recompute" condition="int">0</parameter> 248<parameter name="check_properties" condition="int">100</parameter> 249<parameter name="checkproperties" condition="int">100</parameter> 250<parameter name="current" condition="int">0</parameter> 251<parameter name="dmcwalkersperthread" condition="real">1.0000000000e+03</parameter> 252<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 253<parameter name="record_configs" condition="int">0</parameter> 254<parameter name="record_walkers" condition="int">600</parameter> 255<parameter name="recordconfigs" condition="int">0</parameter> 256<parameter name="recordwalkers" condition="int">600</parameter> 257<parameter name="rewind" condition="int">0</parameter> 258<parameter name="samples" condition="real">1.6000000000e+04</parameter> 259<parameter name="samplesperthread" condition="real">1.0000000000e+03</parameter> 260<parameter name="steps" condition="int">3000</parameter> 261<parameter name="stepsbetweensamples" condition="int">600</parameter> 262<parameter name="store_configs" condition="int">0</parameter> 263<parameter name="storeconfigs" condition="int">0</parameter> 264<parameter name="sub_steps" condition="int">3</parameter> 265<parameter name="substeps" condition="int">3</parameter> 266<parameter name="tau" condition="au">1.0000000000e-01</parameter> 267<parameter name="time_step" condition="au">1.0000000000e-01</parameter> 268<parameter name="timestep" condition="au">1.0000000000e-01</parameter> 269<parameter name="use_drift" condition="string">yes</parameter> 270<parameter name="usedrift" condition="string">yes</parameter> 271<parameter name="walkers" condition="int">16</parameter> 272<parameter name="warmup_steps" condition="int">50</parameter> 273<parameter name="warmupsteps" condition="int">50</parameter> 274 DumpConfig==false Nothing (configurations, state) will be saved. 275 Walker Samples are dumped every 600 steps. 276</vmc> 277 Adding a default LocalEnergyEstimator for the MainEstimator 278 CloneManager::makeClones makes 16 clones for W/Psi/H. 279 Cloning methods for both Psi and H are used 280===== Memory Usage before cloning ===== 281Available memory on node 0, free + buffers : 119433 MB 282Memory footprint by rank 0 on node 0 : 62 MB 283================================================== 284===== Memory Usage after cloning ===== 285Available memory on node 0, free + buffers : 119427 MB 286Memory footprint by rank 0 on node 0 : 66 MB 287================================================== 288 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 289 290 Using Particle by Particle moves 291 Walker moves with drift 292 Total Sample Size =16000 293 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 294===== Memory Usage after the buffer registration ===== 295Available memory on node 0, free + buffers : 119426 MB 296Memory footprint by rank 0 on node 0 : 69 MB 297================================================== 298 Anonymous Buffer size per walker : 768 Bytes. 299MEMORY increase 0 MB VMCSingleOMP::resetRun 300==================================================== 301 SimpleFixedNodeBranch::finalize after a VMC block 302 QMC counter = 0 303 time step = 0.1 304 reference energy = -8.30979 305 reference variance = 0.130907 306==================================================== 307 QMC Execution time = 3.3427e+01 secs 308 Total Execution time = 3.3431e+01 secs 309 310========================================================= 311 A new xml input file : vmc_short_noj.s000.cont.xml 312