1Tue Jul 8 13:59:13 UTC 2014 2 Input file(s): vmc.in.xml 3 4===================================================== 5 QMCPACK 1.0.0 6 7 (c) Copyright 2003- QMCPACK developers 8 9 Subversion branch 6312 10 Last modified 2014-05-19 15:22:38 +0000 (Mon, 19 May 2014) 11===================================================== 12 Global options 13 async_swap=0 : using blocking send/recv for walker swaps 14 15 MPI Nodes = 32 16 MPI Nodes per group = 32 17 MPI Group ID = 0 18 OMP_NUM_THREADS = 16 19 Input XML = vmc.in.xml 20 21 Project = vmc 22 date = 2014-07-08 13:59:18 UTC 23 host = Q02-I3-J01.vesta.itd 24 user = krogel 25 26 hamiltonian has MPC. Will read density if it is found. 27 Offset for the random number seeds based on time 310 28 Random number offset = 310 seeds = 2069-6329 29 ParticleSetPool::putLattice 30 Create Global SuperCell 31 Simulation cell radius = 3.373161 32 Wigner-Seitz radius = 3.373161 33<unitcell> 34<parameter name="lattice"> 35 6.7463222900 0.0000000000 0.0000000000 36 0.0000000000 6.7463222900 0.0000000000 37 0.0000000000 0.0000000000 6.7463222900 38</parameter> 39<parameter name="bconds"> p p p </parameter> 40<note> 41Volume (A^3) = 307.0444518570 42Reciprocal vectors without 2*pi. 43g_1 = 0.1482289101 0.0000000000 0.0000000000 44g_2 = 0.0000000000 0.1482289101 0.0000000000 45g_3 = 0.0000000000 0.0000000000 0.1482289101 46Metric tensor in real-space. 47h_1 = 45.5128644406 0.0000000000 0.0000000000 48h_2 = 0.0000000000 45.5128644406 0.0000000000 49h_3 = 0.0000000000 0.0000000000 45.5128644406 50Metric tensor in g-space. 51h_1 = 0.8674122820 0.0000000000 0.0000000000 52h_2 = 0.0000000000 0.8674122820 0.0000000000 53h_3 = 0.0000000000 0.0000000000 0.8674122820 54</note> 55<note> 56 Long-range breakup parameters: 57 rc*kc = 15.0000000000; rc = 1000000.0000000000; kc = 0.0000000000 58 59</note> 60</unitcell> 61 ParticleSetPool::put 62 Creating e particleset 63 Initializing the lattice of e by the global supercell 64 XMLParticleParser::putSpecial 65 All the species have the same mass 1.0000000000 66Particles are grouped. Safe to use groups 67 Long-range breakup parameters: 68 rc*kc = 15.0000000000; rc = 3.3731611450; kc = 4.4468673020 69 70 WignerSeitzRadius = 3.3731611450 71 72 SimulationCellRadius = 3.3731611450 73 74 Long-range breakup parameters: 75 rc*kc = 15.0000000000; rc = 3.3731611450; kc = 4.4468673020 76 77 WignerSeitzRadius = 3.3731611450 78 79 SimulationCellRadius = 3.3731611450 80 81--------------------------------------- 82<unitcell> 83<parameter name="lattice"> 84 6.7463222900 0.0000000000 0.0000000000 85 0.0000000000 6.7463222900 0.0000000000 86 0.0000000000 0.0000000000 6.7463222900 87</parameter> 88<parameter name="bconds"> p p p </parameter> 89<note> 90Volume (A^3) = 307.0444518570 91Reciprocal vectors without 2*pi. 92g_1 = 0.1482289101 0.0000000000 0.0000000000 93g_2 = 0.0000000000 0.1482289101 0.0000000000 94g_3 = 0.0000000000 0.0000000000 0.1482289101 95Metric tensor in real-space. 96h_1 = 45.5128644406 0.0000000000 0.0000000000 97h_2 = 0.0000000000 45.5128644406 0.0000000000 98h_3 = 0.0000000000 0.0000000000 45.5128644406 99Metric tensor in g-space. 100h_1 = 0.8674122820 0.0000000000 0.0000000000 101h_2 = 0.0000000000 0.8674122820 0.0000000000 102h_3 = 0.0000000000 0.0000000000 0.8674122820 103</note> 104<note> 105 Long-range breakup parameters: 106 rc*kc = 15.0000000000; rc = 3.3731611450; kc = 4.4468673020 107 108</note> 109</unitcell> 110--------------------------------------- 111 112 Creating Structure Factor for periodic systems 4.4468673020 113 KContainer initialised with cutoff 4.4468673020 114 # of K-shell = 21 115 # of K points = 460 116e 117 ParticleSetPool::put 118 Creating ion0 particleset 119 Initializing the lattice of ion0 by the global supercell 120 XMLParticleParser::putSpecial 121 All the species have the same mass 21894.7135906000 122Particles are grouped. Safe to use groups 123 Long-range breakup parameters: 124 rc*kc = 15.0000000000; rc = 3.3731611450; kc = 4.4468673020 125 126 WignerSeitzRadius = 3.3731611450 127 128 SimulationCellRadius = 3.3731611450 129 130 Long-range breakup parameters: 131 rc*kc = 15.0000000000; rc = 3.3731611450; kc = 4.4468673020 132 133 WignerSeitzRadius = 3.3731611450 134 135 SimulationCellRadius = 3.3731611450 136 137--------------------------------------- 138<unitcell> 139<parameter name="lattice"> 140 6.7463222900 0.0000000000 0.0000000000 141 0.0000000000 6.7463222900 0.0000000000 142 0.0000000000 0.0000000000 6.7463222900 143</parameter> 144<parameter name="bconds"> p p p </parameter> 145<note> 146Volume (A^3) = 307.0444518570 147Reciprocal vectors without 2*pi. 148g_1 = 0.1482289101 0.0000000000 0.0000000000 149g_2 = 0.0000000000 0.1482289101 0.0000000000 150g_3 = 0.0000000000 0.0000000000 0.1482289101 151Metric tensor in real-space. 152h_1 = 45.5128644406 0.0000000000 0.0000000000 153h_2 = 0.0000000000 45.5128644406 0.0000000000 154h_3 = 0.0000000000 0.0000000000 45.5128644406 155Metric tensor in g-space. 156h_1 = 0.8674122820 0.0000000000 0.0000000000 157h_2 = 0.0000000000 0.8674122820 0.0000000000 158h_3 = 0.0000000000 0.0000000000 0.8674122820 159</note> 160<note> 161 Long-range breakup parameters: 162 rc*kc = 15.0000000000; rc = 3.3731611450; kc = 4.4468673020 163 164</note> 165</unitcell> 166--------------------------------------- 167 168 Creating Structure Factor for periodic systems 4.4468673020 169 KContainer initialised with cutoff 4.4468673020 170 # of K-shell = 21 171 # of K points = 460 172ion0 173 Adding WavefunctionFactory for psi0 174 WaveFunctionFactory::build 175building sposet collection of type bspline 176 BasisSetFactory::createBasisSet 177EinsplineSetBuilder: using libeinspline for B-spline orbitals. 178 179Built BasisSetBuilder "bspline" of type bspline 180 Building SPOSet "spo_ud" with bspline BasisSetBuilder 181TOKEN=0 createSPOSetFromXML /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp 42 182 Distance table for AA: source/target = e 183 PBC=bulk Orthorhombic=yes Using SymmetricDTD<T,DIM,PPPO> 9 184 Using bounding box/reduced coordinates with 185 ... ParticleSet::addTable Create Table #0 e_e 186 Distance table for AB: source = ion0 target = e 187 PBC=bulk Orthorhombic=yes Using AsymmetricDTD<T,D,PPPO> 9 188 Using bonding box/reduced coordinates 189 ... ParticleSet::addTable Create Table #1 ion0_e 190 Reading 16 orbitals from HDF5 file. 191TOKEN=1 ReadOrbitalInfo /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderOld.cpp 34 192 HDF5 orbital file version 2.1.0 193TOKEN=2 ReadOrbitalInfo_ESHDF /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp 47 194 Reading orbital file in ESHDF format. 195 ESHDF orbital file version 2.1.0 196 Lattice = 197 [ 6.746322 0.000000 0.000000 198 0.000000 6.746322 0.000000 199 0.000000 0.000000 6.746322 ] 200TOKEN=3 CheckLattice /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 100 201 SuperLattice = 202 [ 6.746322 0.000000 0.000000 203 0.000000 6.746322 0.000000 204 0.000000 0.000000 6.746322 ] 205bands=20, elecs=32, spins=1, twists=1, muffin tins=0, core states=0 206atomic orbital=0 207Atom type(0) = 6 208Atom type(1) = 6 209Atom type(2) = 6 210Atom type(3) = 6 211Atom type(4) = 6 212Atom type(5) = 6 213Atom type(6) = 6 214Atom type(7) = 6 215 Read 117377 density G-vectors. 216 EinsplineSetBuilder found density in the HDF5 file. 217 Read 0 VHXC G-vectors. 218TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.0827049144 219TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.0092051200 220Found 1 distinct supercell twists. 221number of things 2221 2231 224Super twist #0: [ 0.00000 0.00000 0.00000 ] 225 Using supercell twist 0: [ 0.00000 0.00000 0.00000] 226Using 1 copies of twist angle [-0.000, -0.000, -0.000] 227Using real orbitals. 228TOKEN=4 TileIons /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 295 229TOKEN=5 OccupyBands /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 763 230TOKEN=6 OccupyBands_ESHDF /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp 308 231Sorting the bands now: 232We will read 16 distinct orbitals. 233There are 0 core states and 16 valence states. 234Rcut = 0.0000000000 235dilation = 1 236TOKEN=7 bcastSortBands /soft/applications/qmcpack/src/QMCWaveFunctions/einspline_helper.hpp 407 237BandInfoGroup::selectBands bigspace has 20 distinct orbitals 238BandInfoGroup::selectBands using distinct orbitals [0,16) 239 Number of distinct bands 16 240 First Band index 0 241 First SPO index 0 242 Size of SPOs 16 243 SplineC2XAdoptorReader::create_spline_set(spin,SPE*) 244 AdoptorName = SplineR2RAdoptor 245 Using real einspline table 246NumDistinctOrbitals 16 numOrbs = 16 247 TwistIndex = 0 TwistAngle -0.0000000000 -0.0000000000 -0.0000000000 248 HalfG = 0 0 0 249TOKEN=8 ReadGvectors_ESHDF /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderReadBands_ESHDF.cpp 658 250B-spline mesh factor is 1.0000000000 251B-spline mesh size is (60, 60, 60) 252Maxmimum number of Gvecs 14771 253 Using meshsize= 60 60 60 254 vs input meshsize= 60 60 60 255 Time to read the table in einspline.tile_100010001.spin_0.tw_0.l0u16.g60x60x60.h5 = 0.0054897856 256 SplineAdoptorReader initialize_spline_slow 1.2016567463 sec 257MEMORY increase 15 MB BsplineSetReder 258 Using Identity for the LCOrbitalSet 259 WaveFunctionFactory::addFermionTerm 260 SlaterDetBuilder::put(xmlNodePtr) 261 SlaterDetBuilder::putDeterminant(xmlNodePtr,int) 262 Creating a determinant updet group=0 sposet=spo_ud 263 Reusing a SPO set spo_ud 264 265 SlaterDetBuilder::putDeterminant(xmlNodePtr,int) 266 Creating a determinant downdet group=1 sposet=spo_ud 267 Reusing a SPO set spo_ud 268 269 FermionWF=SlaterDet 270 JastrowBuilder::addOneBody(xmlNodePtr) 271 272 Using BsplineBuilder for one-body jastrow with B-spline functions 273 BsplineJastrowBuilder::put(xmlNodePtr) 274 BsplineJastrowBuilder::createOneBodyJastrow(xmlNodePtr) 275 ... ParticleSet::addTable Reuse Table #1 ion0_e 276 ... ParticleSet::addTable Reuse Table #1 ion0_e 277 BsplineFunctor::put(xmlNodePtr) 278 size = 8 parameters 279 cusp = 0.0000000000 280 rcut = 4.0000000000 281Parameter Name Value 282eC_0 0.0000000000 1 1 ON 0 283eC_1 0.0000000000 1 1 ON 1 284eC_2 0.0000000000 1 1 ON 2 285eC_3 0.0000000000 1 1 ON 3 286eC_4 0.0000000000 1 1 ON 4 287eC_5 0.0000000000 1 1 ON 5 288eC_6 0.0000000000 1 1 ON 6 289eC_7 0.0000000000 1 1 ON 7 290 JastrowBuilder::addTwoBody(xmlNodePtr) 291 BsplineJastrowBuilder::put(xmlNodePtr) 292 BsplineJastrowBuilder adds a functor with cusp = -0.2500000000 293 BsplineFunctor::put(xmlNodePtr) 294 Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 3.3731611450. 295 size = 8 parameters 296 cusp = -0.2500000000 297 rcut = 3.3731611450 298Parameter Name Value 299uu_0 0.3279617933 1 1 ON 0 300uu_1 0.2623369547 1 1 ON 1 301uu_2 0.1867527813 1 1 ON 2 302uu_3 0.1183013100 1 1 ON 3 303uu_4 0.0666709788 1 1 ON 4 304uu_5 0.0334186828 1 1 ON 5 305uu_6 0.0148937137 1 1 ON 6 306uu_7 0.0058994968 1 1 ON 7 307 BsplineJastrowBuilder adds a functor with cusp = -0.5000000000 308 BsplineFunctor::put(xmlNodePtr) 309 Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 3.3731611450. 310 size = 8 parameters 311 cusp = -0.5000000000 312 rcut = 3.3731611450 313Parameter Name Value 314ud_0 0.4623614602 1 1 ON 0 315ud_1 0.3478081099 1 1 ON 1 316ud_2 0.2347908043 1 1 ON 2 317ud_3 0.1421625578 1 1 ON 3 318ud_4 0.0771456613 1 1 ON 4 319ud_5 0.0374824090 1 1 ON 5 320ud_6 0.0162869955 1 1 ON 6 321ud_7 0.0063216583 1 1 ON 7 322 HamiltonianPool::put 323 QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian 324 ForceBase::ForceBase 325 ... ParticleSet::addTable Reuse Table #0 e_e 326 CoulombPBCAA::CoulombPBCAA 327 ... ParticleSet::addTable Reuse Table #0 e_e 328 329 Creating CoulombHandler with the optimal breakup. 330 KContainer initialised with cutoff 27.9404912948 331 # of K-shell = 753 332 # of K points = 112968 333 NUMBER OF OPT_BREAK KVECS = -884272791 334 finding kc: 4.4468673020 , -1.0000000000 335 LRBreakp parameter Kc =4.4468673020 336 Continuum approximation in k = [27.9404912948,1778.7469207908) 337 PBCAA self-interaction term -14.5359253921 338 PBCAA total constant -22.2199314919 339 Maximum K shell 20 340 Number of k vectors 460 341 Fixed Coulomb potential for e 342 e-e Madelung Const. =-0.2027808420 343 Vtot =0.0000000000 344 QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian 345 ForceBase::ForceBase 346 Distance table for AA: source/target = ion0 347 PBC=bulk Orthorhombic=yes Using SymmetricDTD<T,DIM,PPPO> 9 348 Using bounding box/reduced coordinates with 349 ... ParticleSet::addTable Create Table #0 ion0_ion0 350 CoulombPBCAA::CoulombPBCAA 351 ... ParticleSet::addTable Reuse Table #0 ion0_ion0 352 Clone CoulombHandler. 353 PBCAA self-interaction term -58.1437015684 354 PBCAA total constant -65.8277076681 355 Maximum K shell 20 356 Number of k vectors 460 357 Fixed Coulomb potential for ion0 358 e-e Madelung Const. =-0.2027808420 359 Vtot =-51.1026786711 360 QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian 361 362 ECPotential builder for pseudopotential 363 364 Adding pseudopotential for C 365 Linear grid ri=0.0000000000 rf=10.0000000000 npts = 10001 366 ECPComponentBuilder::buildSemiLocalAndLocal 367 Assuming Hartree unit 368 Number of angular momentum channels 2 369 Maximum angular momentum channel 1 370 Creating a Linear Grid Rmax=1.7000000000 371 Using global grid with delta = 0.0010000000 372 Making L=1 a local potential with a radial cutoff of 9.9980000000 373 NonLocalECPComponent::resize_warrays 374 Non-local pseudopotential parameters 375 Maximum angular mementum = 0 376 Number of non-local channels = 1 377 l(0)=0 378 Cutoff radius = 1.7000000000 379 Spherical grids and weights: 380 1.0000000000 0.0000000000 0.0000000000 0.0833333333 381 -1.0000000000 0.0000000000 0.0000000000 0.0833333333 382 0.4472135955 0.8944271910 0.0000000000 0.0833333333 383 -0.4472135955 0.7236067977 0.5257311121 0.0833333333 384 0.4472135955 0.2763932023 0.8506508084 0.0833333333 385 -0.4472135955 -0.2763932023 0.8506508084 0.0833333333 386 0.4472135955 -0.7236067977 0.5257311121 0.0833333333 387 -0.4472135955 -0.8944271910 0.0000000000 0.0833333333 388 0.4472135955 -0.7236067977 -0.5257311121 0.0833333333 389 -0.4472135955 -0.2763932023 -0.8506508084 0.0833333333 390 0.4472135955 0.2763932023 -0.8506508084 0.0833333333 391 -0.4472135955 0.7236067977 -0.5257311121 0.0833333333 392 Maximum cutoff radius 1.7000000000 393 ForceBase::ForceBase 394 ... ParticleSet::addTable Reuse Table #1 ion0_e 395 CoulombPBCAB::CoulombPBCAB 396 ... ParticleSet::addTable Reuse Table #1 ion0_e 397 Clone CoulombHandler. 398 Constant of PBCAB 15.3680121995 399 Maximum K shell 20 400 Number of k vectors 460 401 CoulombPBCAB::add 402 Setting a linear grid=[0,3.3731611450) number of grid =3374 403 Creating the short-range pseudopotential for species 0 404 QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian 405 ForceBase::ForceBase 406 ... ParticleSet::addTable Reuse Table #1 ion0_e 407 ... ParticleSet::addTable Reuse Table #1 ion0_e 408 409 Using NonLocalECP potential 410 Maximum grid on a sphere for NonLocalECPotential: 12 411WARNING ParticleSet::checkBoundBox 3.4000000000> SimulationCellRadius=3.3731611450 412 Using SLOW method for the sphere update. 413 QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian 414 ... ParticleSet::addTable Reuse Table #0 e_e 415 416 === Initializing MPC interaction === 417 Using 2469 G-vectors for MPC interaction. 418 Using real-space box of size [32,32,32] for MPC spline. 419 Linear extrap = 3.062287880378e-01 420 Quadratic extrap = 3.062287880229e-01 421 Worst MPC discrepancy: 422 Linear Extrap : -2.48667122349851e-04 423 Quadratic Extrap: -2.48673391823207e-04 424 Constant potential = 1.808390513440e+02 425 === MPC interaction initialized === 426 427 QMCHamiltonian::addOperator MPC to auxH 428 QMCHamiltonian::addOperator KEcorr to auxH 429 430 QMCHamiltonian::add2WalkerProperty added 431 7 to P::PropertyList 432 0 to P::Collectables 433 starting Index of the observables in P::PropertyList = 9 434 Hamiltonian disables VirtualMoves 435ParticleSetPool::randomize 436========================================================= 437 Summary of QMC systems 438========================================================= 439ParticleSetPool has: 440 441 ParticleSet e : 0 16 32 442 443 32 444 445 u 5.0888127731e+00 5.0624438561e+00 2.3379148800e+00 446 u 2.3809532993e+00 6.3582604112e+00 3.3848589548e+00 447 u 1.4778957123e+00 6.9227752151e-01 3.8859706464e+00 448 u 3.9969360449e+00 6.0535905059e+00 4.0485229270e+00 449 u 1.4380282866e+00 5.5901698991e+00 5.9751860628e+00 450 u 1.0367002082e-01 1.5169369924e-01 2.3073714500e+00 451 u 3.3228410026e+00 1.0841974747e+00 5.6370837685e+00 452 u 5.4373408865e+00 4.0247788411e+00 3.0613672780e+00 453 u 3.7510495442e+00 4.1652979020e+00 5.2391230510e+00 454 u 3.7544795042e+00 4.9702191501e+00 8.8884087760e-01 455 u 1.9488828287e+00 4.5540781918e+00 1.4566353208e+00 456 u 3.5092115431e+00 5.9060475778e+00 5.8952098859e+00 457 u 4.8836630582e+00 5.9963858438e+00 2.0344397096e+00 458 u 2.4402986258e-01 6.2560167497e-02 4.1791211902e+00 459 u 3.1396056095e+00 4.0783944795e+00 1.8948645740e+00 460 u 5.5392798036e+00 3.0486515967e+00 2.2251616674e+00 461 d 6.2734371525e+00 2.3273117828e+00 4.3859929675e+00 462 d 4.2179103915e-01 1.4577753967e+00 1.5510301019e-01 463 d 2.1040785022e+00 3.9049507558e+00 4.5012160409e+00 464 d 5.5516465584e+00 4.1540036195e-01 5.3473895042e+00 465 d 5.8259271651e+00 6.4730350133e+00 1.6760158707e-01 466 d 3.8792325302e+00 1.6378554142e+00 4.6969447724e+00 467 d 1.2142151901e+00 3.5340933142e+00 5.3516326057e+00 468 d 1.3736573924e+00 1.1471007256e+00 3.4735525979e+00 469 d 1.0878725237e+00 1.8630272555e+00 6.3653505907e+00 470 d 2.6574089668e+00 5.8871435037e+00 1.6186960585e+00 471 d 7.9568784543e-01 3.0036136025e+00 1.9861808003e-01 472 d 4.3611014923e+00 5.2679786122e+00 5.1995305302e+00 473 d 1.5088284482e-01 5.5191403546e+00 5.4133977331e+00 474 d 1.2455867669e+00 9.7970374917e-01 2.8523984560e+00 475 d 2.5612165496e+00 6.4816684820e+00 4.6813890312e+00 476 d 5.6527454427e+00 5.3841437259e+00 5.4261836662e+00 477 478 ParticleSet ion0 : 0 8 479 480 8 481 482 C 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 483 C 1.6865805700e+00 1.6865805700e+00 1.6865805700e+00 484 C 0.0000000000e+00 3.3731611500e+00 3.3731611500e+00 485 C 1.6865805700e+00 5.0597417200e+00 5.0597417200e+00 486 C 3.3731611500e+00 0.0000000000e+00 3.3731611500e+00 487 C 5.0597417200e+00 1.6865805700e+00 5.0597417200e+00 488 C 3.3731611500e+00 3.3731611500e+00 0.0000000000e+00 489 C 5.0597417200e+00 5.0597417200e+00 1.6865805700e+00 490 491 Hamiltonian h0 492 Kinetic Kinetic energy 493 ElecElec CoulombPBCAA potential: e_e 494 IonIon CoulombPBCAA potential: ion0_ion0 495 LocalECP CoulombPBCAB potential source: ion0 496 NonLocalECP NonLocalECPotential: ion0 497 498========================================================= 499 Start VMCSingleOMP 500 File Root vmc.s000 append = no 501========================================================= 502 Adding 16 walkers to 0 existing sets 503 Total number of walkers: 5.1200000000e+02 504 Total weight: 5.1200000000e+02 505 Resetting Properties of the walkers 1 x 16 506 507<vmc function="put"> 508 qmc_counter=0 my_counter=0 509 time step = 4.0000000000e-01 510 blocks = 200 511 steps = 10 512 substeps = 2 513 current = 0 514 target samples = 0.0000000000e+00 515 walkers/mpi = 16 516 517 stepsbetweensamples = 2010 518<parameter name="blocks" condition="int">200</parameter> 519<parameter name="check_properties" condition="int">100</parameter> 520<parameter name="checkproperties" condition="int">100</parameter> 521<parameter name="current" condition="int">0</parameter> 522<parameter name="dmcwalkersperthread" condition="real">0.0000000000e+00</parameter> 523<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 524<parameter name="record_configs" condition="int">0</parameter> 525<parameter name="record_walkers" condition="int">2010</parameter> 526<parameter name="recordconfigs" condition="int">0</parameter> 527<parameter name="recordwalkers" condition="int">2010</parameter> 528<parameter name="rewind" condition="int">0</parameter> 529<parameter name="samples" condition="real">0.0000000000e+00</parameter> 530<parameter name="samplesperthread" condition="real">0.0000000000e+00</parameter> 531<parameter name="steps" condition="int">10</parameter> 532<parameter name="stepsbetweensamples" condition="int">2010</parameter> 533<parameter name="store_configs" condition="int">0</parameter> 534<parameter name="storeconfigs" condition="int">0</parameter> 535<parameter name="sub_steps" condition="int">2</parameter> 536<parameter name="substeps" condition="int">2</parameter> 537<parameter name="tau" condition="au">4.0000000000e-01</parameter> 538<parameter name="time_step" condition="au">4.0000000000e-01</parameter> 539<parameter name="timestep" condition="au">4.0000000000e-01</parameter> 540<parameter name="use_drift" condition="string">yes</parameter> 541<parameter name="usedrift" condition="string">yes</parameter> 542<parameter name="walkers" condition="int">16</parameter> 543<parameter name="warmup_steps" condition="int">20</parameter> 544<parameter name="warmupsteps" condition="int">20</parameter> 545 DumpConfig==false Nothing (configurations, state) will be saved. 546 Walker Samples are dumped every 2010 steps. 547</vmc> 548 549 TraceManager::put() 1 550 traces requested : 0 551 method allows traces : 1 552 traces available : 0 553 554 Adding a default LocalEnergyEstimator for the MainEstimator 555 CloneManager::makeClones makes 16 clones for W/Psi/H. 556 Cloning methods for both Psi and H are used 557 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 558 PbyP moves with drift, using VMCUpdatePbyPWithDriftFast 559 560 Total Sample Size =0 561 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 562 Anonymous Buffer size per walker 8231 563MEMORY increase 1 MB VMCSingleOMP::resetRun 564==================================================== 565 SimpleFixedNodeBranch::finalize after a VMC block 566 QMC counter = 0 567 time step = 0.4 568 reference energy = -44.9407 569 reference variance = 1.3011 570==================================================== 571 QMC Execution time = 5.7765600764e+01 secs 572 Total Execution time = 5.7801745376e+01 secs 573 574========================================================= 575 A new xml input file : vmc.s000.cont.xml 576