1 Input file(s): qmc_short_csvmc_all_nodrift.in.xml 2 3===================================================== 4 QMCPACK 3.1.1 5 6 (c) Copyright 2003- QMCPACK developers 7 8 Git branch: cs_fix 9 Last git commit: 3b97a1b669902c0444c72999b0f57c45e6e4919c-dirty 10 Last commit date: Fri Aug 18 15:33:29 2017 -0500 11===================================================== 12 Global options 13 async_swap=0 : using blocking send/recv for walker swaps 14 15 MPI Nodes = 16 16 MPI Nodes per group = 16 17 MPI Group ID = 0 18 OMP_NUM_THREADS = 1 19 20 Precision used in this calculation, see definitions in the manual: 21 Base precision = double 22 Full precision = double 23 24 Input XML = qmc_short_csvmc_all_nodrift.in.xml 25 26 Project = qmc_short_csvmc_all_nodrift 27 date = 2017-08-29 17:48:59 MDT 28 host = s1002448.srn.sandia.gov 29 30 DO NOT READ DENSITY 31 Offset for the random number seeds based on time 363 32 Random number offset = 363 seeds = 2467-2621 33 Create Global SuperCell 34 Simulation cell radius = 1.889726 35 Wigner-Seitz radius = 1.889726 36<unitcell> 37<parameter name="lattice"> 38 3.7794522700 0.0000000000 0.0000000000 39 -0.0000000000 3.7794522700 0.0000000000 40 -0.0000000000 -0.0000000000 3.7794522700 41</parameter> 42<parameter name="bconds"> p p p </parameter> 43<note> 44Volume (A^3) = 53.9866768459 45Reciprocal vectors without 2*pi. 46g_1 = 0.2645886040 0.0000000000 0.0000000000 47g_2 = -0.0000000000 0.2645886040 0.0000000000 48g_3 = 0.0000000000 -0.0000000000 0.2645886040 49Metric tensor in real-space. 50h_1 = 14.2842594612 0.0000000000 0.0000000000 51h_2 = 0.0000000000 14.2842594612 0.0000000000 52h_3 = 0.0000000000 0.0000000000 14.2842594612 53Metric tensor in g-space. 54h_1 = 2.7637706884 0.0000000000 0.0000000000 55h_2 = 0.0000000000 2.7637706884 0.0000000000 56h_3 = 0.0000000000 0.0000000000 2.7637706884 57</note> 58<note> 59 Long-range breakup parameters: 60 rc*kc = 15.0000000000; rc = 1000000.0000000000; kc = 0.0000000000 61 62</note> 63</unitcell> 64 Creating e particleset 65 Initializing the lattice of e by the global supercell 66 All the species have the same mass 1.0000000000 67Particles are grouped. Safe to use groups 68 Long-range breakup parameters: 69 rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200 70 71 WignerSeitzRadius = 1.8897261350 72 73 SimulationCellRadius = 1.8897261350 74 75 Long-range breakup parameters: 76 rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200 77 78 WignerSeitzRadius = 1.8897261350 79 80 SimulationCellRadius = 1.8897261350 81 82--------------------------------------- 83<unitcell> 84<parameter name="lattice"> 85 3.7794522700 0.0000000000 0.0000000000 86 -0.0000000000 3.7794522700 0.0000000000 87 -0.0000000000 -0.0000000000 3.7794522700 88</parameter> 89<parameter name="bconds"> p p p </parameter> 90<note> 91Volume (A^3) = 53.9866768459 92Reciprocal vectors without 2*pi. 93g_1 = 0.2645886040 0.0000000000 0.0000000000 94g_2 = -0.0000000000 0.2645886040 0.0000000000 95g_3 = 0.0000000000 -0.0000000000 0.2645886040 96Metric tensor in real-space. 97h_1 = 14.2842594612 0.0000000000 0.0000000000 98h_2 = 0.0000000000 14.2842594612 0.0000000000 99h_3 = 0.0000000000 0.0000000000 14.2842594612 100Metric tensor in g-space. 101h_1 = 2.7637706884 0.0000000000 0.0000000000 102h_2 = 0.0000000000 2.7637706884 0.0000000000 103h_3 = 0.0000000000 0.0000000000 2.7637706884 104</note> 105<note> 106 Long-range breakup parameters: 107 rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200 108 109</note> 110</unitcell> 111--------------------------------------- 112 113 Creating Structure Factor for periodic systems 7.9376581200 114 KContainer initialised with cutoff 7.9376581200 115 # of K-shell = 21 116 # of K points = 460 117e 118 Creating ion0 particleset 119 Initializing the lattice of ion0 by the global supercell 120 All the species have the same mass 1837.3622193400 121Particles are grouped. Safe to use groups 122 Long-range breakup parameters: 123 rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200 124 125 WignerSeitzRadius = 1.8897261350 126 127 SimulationCellRadius = 1.8897261350 128 129 Long-range breakup parameters: 130 rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200 131 132 WignerSeitzRadius = 1.8897261350 133 134 SimulationCellRadius = 1.8897261350 135 136--------------------------------------- 137<unitcell> 138<parameter name="lattice"> 139 3.7794522700 0.0000000000 0.0000000000 140 -0.0000000000 3.7794522700 0.0000000000 141 -0.0000000000 -0.0000000000 3.7794522700 142</parameter> 143<parameter name="bconds"> p p p </parameter> 144<note> 145Volume (A^3) = 53.9866768459 146Reciprocal vectors without 2*pi. 147g_1 = 0.2645886040 0.0000000000 0.0000000000 148g_2 = -0.0000000000 0.2645886040 0.0000000000 149g_3 = 0.0000000000 -0.0000000000 0.2645886040 150Metric tensor in real-space. 151h_1 = 14.2842594612 0.0000000000 0.0000000000 152h_2 = 0.0000000000 14.2842594612 0.0000000000 153h_3 = 0.0000000000 0.0000000000 14.2842594612 154Metric tensor in g-space. 155h_1 = 2.7637706884 0.0000000000 0.0000000000 156h_2 = 0.0000000000 2.7637706884 0.0000000000 157h_3 = 0.0000000000 0.0000000000 2.7637706884 158</note> 159<note> 160 Long-range breakup parameters: 161 rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200 162 163</note> 164</unitcell> 165--------------------------------------- 166 167 Creating Structure Factor for periodic systems 7.9376581200 168 KContainer initialised with cutoff 7.9376581200 169 # of K-shell = 21 170 # of K points = 460 171ion0 172 Creating ion1 particleset 173 Initializing the lattice of ion1 by the global supercell 174 All the species have the same mass 1837.3622193400 175Particles are grouped. Safe to use groups 176 Long-range breakup parameters: 177 rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200 178 179 WignerSeitzRadius = 1.8897261350 180 181 SimulationCellRadius = 1.8897261350 182 183 Long-range breakup parameters: 184 rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200 185 186 WignerSeitzRadius = 1.8897261350 187 188 SimulationCellRadius = 1.8897261350 189 190--------------------------------------- 191<unitcell> 192<parameter name="lattice"> 193 3.7794522700 0.0000000000 0.0000000000 194 -0.0000000000 3.7794522700 0.0000000000 195 -0.0000000000 -0.0000000000 3.7794522700 196</parameter> 197<parameter name="bconds"> p p p </parameter> 198<note> 199Volume (A^3) = 53.9866768459 200Reciprocal vectors without 2*pi. 201g_1 = 0.2645886040 0.0000000000 0.0000000000 202g_2 = -0.0000000000 0.2645886040 0.0000000000 203g_3 = 0.0000000000 -0.0000000000 0.2645886040 204Metric tensor in real-space. 205h_1 = 14.2842594612 0.0000000000 0.0000000000 206h_2 = 0.0000000000 14.2842594612 0.0000000000 207h_3 = 0.0000000000 0.0000000000 14.2842594612 208Metric tensor in g-space. 209h_1 = 2.7637706884 0.0000000000 0.0000000000 210h_2 = 0.0000000000 2.7637706884 0.0000000000 211h_3 = 0.0000000000 0.0000000000 2.7637706884 212</note> 213<note> 214 Long-range breakup parameters: 215 rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200 216 217</note> 218</unitcell> 219--------------------------------------- 220 221 Creating Structure Factor for periodic systems 7.9376581200 222 KContainer initialised with cutoff 7.9376581200 223 # of K-shell = 21 224 # of K points = 460 225ion1 226 Adding WavefunctionFactory for psi0 227building sposet collection of type bspline 228EinsplineSetBuilder: using libeinspline for B-spline orbitals. 229Built BasisSetBuilder "bspline" of type bspline 230 Building SPOSet "spoA_u" with bspline BasisSetBuilder 231TOKEN=0 createSPOSetFromXML /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp 61 232 Distance table for AA: source/target = e useSoA =0 233 PBC=bulk Orthorhombic=yes Using SymmetricDTD<T,DIM,PPPO> 9 234 Using bounding box/reduced coordinates with 235 ... ParticleSet::addTable Create Table #0 e_e 236 Distance table for AB: source = ion0 target = e 237 PBC=bulk Orthorhombic=yes Using AsymmetricDTD<T,D,PPPO> 9 238 Using bonding box/reduced coordinates 239 ... ParticleSet::addTable Create Table #1 ion0_e 240 TileMatrix = 241 [ 1 0 0 242 0 1 0 243 0 0 1 ] 244 Reading 1 orbitals from HDF5 file. 245TOKEN=1 ReadOrbitalInfo /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderOld.cpp 37 246 HDF5 orbital file version 2.0.0 247TOKEN=2 ReadOrbitalInfo_ESHDF /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp 49 248 Reading orbital file in ESHDF format. 249 ESHDF orbital file version 2.0.0 250 Lattice = 251 [ 3.779452 0.000000 0.000000 252 0.000000 3.779452 0.000000 253 0.000000 0.000000 3.779452 ] 254 SuperLattice = 255 [ 3.779452 0.000000 0.000000 256 0.000000 3.779452 0.000000 257 0.000000 0.000000 3.779452 ] 258TOKEN=3 CheckLattice /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 102 259bands=5, elecs=2, spins=1, twists=1, muffin tins=0, core states=0 260atomic orbital=0 261Atom type(0) = 1 262Atom type(1) = 1 263 Skip initialization of the density 264TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.0049390793 265TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.0000271797 266Found 1 distinct supercell twists. 267number of things 2681 2691 270Super twist #0: [ 0.00000 0.00000 0.00000 ] 271 Using supercell twist 0: [ 0.00000 0.00000 0.00000] 272TOKEN=4 OccupyBands /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 798 273TOKEN=5 OccupyBands_ESHDF /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp 419 274Sorting the bands now: 275We will read 1 distinct orbitals. 276There are 0 core states and 1 valence states. 277TOKEN=6 TileIons /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 324 278Rcut = 0.0000000000 279dilation = 1 280TOKEN=7 bcastSortBands /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/einspline_helper.hpp 356 281BandInfoGroup::selectBands bigspace has 5 distinct orbitals 282BandInfoGroup::selectBands using distinct orbitals [0,1) 283 Number of distinct bands 1 284 First Band index 0 285 First SPO index 0 286 Size of SPOs 1 287 AdoptorName = SplineC2CSoAAdoptor 288 Using complex einspline table 289 Can use SoA implementation for mGL 290NumDistinctOrbitals 1 numOrbs = 1 291TOKEN=8 ReadGvectors_ESHDF /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderReadBands_ESHDF.cpp 671 292B-spline mesh factor is 1.0000000000 293B-spline mesh size is (52, 52, 52) 294Maxmimum number of Gvecs 10131 295 Using meshsize= 52 52 52 296 vs input meshsize= 52 52 52 297 SplineAdoptorReader initialize_spline_pio 0.0635280609 sec 298MEMORY increase 5 MB BsplineSetReader 299 MEMORY allocated SplineAdoptorReader 5 MB 300TIMER EinsplineSetBuilder::ReadBands 0.0872910023 301 Using Identity for the LCOrbitalSet 302 Building SPOSet "spoA_d" with bspline BasisSetBuilder 303TOKEN=9 createSPOSetFromXML /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp 61 304 ... ParticleSet::addTable Reuse Table #1 ion0_e 305SPOSet parameters match in EinsplineSetBuilder: cloning EinsplineSet object. 306 Using Identity for the LCOrbitalSet 307 Creating a determinant updetA group=0 sposet=spoA_u 308 Reusing a SPO set spoA_u 309Using DiracDeterminantBase 310 311 Creating a determinant downdetA group=1 sposet=spoA_d 312 Reusing a SPO set spoA_d 313Using DiracDeterminantBase 314 315 FermionWF=SlaterDet 316 317 Using BsplineBuilder for one-body jastrow with B-spline functions 318 ... ParticleSet::addTable Reuse Table #1 ion0_e 319 ... ParticleSet::addTable Reuse Table #1 ion0_e 320 Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 1.8897261350. 321 size = 8 parameters 322 cusp = 1.0000000000 323 rcut = 1.8897261350 324Parameter Name Value 325eH_0 0.0020660204 1 1 ON 0 326eH_1 -0.0028419270 1 1 ON 1 327eH_2 0.0036266191 1 1 ON 2 328eH_3 -0.0019139303 1 1 ON 3 329eH_4 0.0000084572 1 1 ON 4 330eH_5 0.0007380322 1 1 ON 5 331eH_6 0.0000363517 1 1 ON 6 332eH_7 0.0001299636 1 1 ON 7 333 BsplineJastrowBuilder adds a functor with cusp = -0.5000000000 334 Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 1.8897261350. 335 size = 8 parameters 336 cusp = -0.5000000000 337 rcut = 1.8897261350 338Parameter Name Value 339ud_0 0.5954603818 1 1 ON 0 340ud_1 0.5062051797 1 1 ON 1 341ud_2 0.3746940461 1 1 ON 2 342ud_3 0.2521010502 1 1 ON 3 343ud_4 0.1440163317 1 1 ON 4 344ud_5 0.0779668825 1 1 ON 5 345ud_6 0.0380442055 1 1 ON 6 346ud_7 0.0144932087 1 1 ON 7 347 Adding WavefunctionFactory for psi1 348building sposet collection of type bspline 349EinsplineSetBuilder: using libeinspline for B-spline orbitals. 350Built BasisSetBuilder "bspline" of type bspline 351 Building SPOSet "spoB_u" with bspline BasisSetBuilder 352TOKEN=0 createSPOSetFromXML /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp 61 353 Distance table for AB: source = ion1 target = e 354 PBC=bulk Orthorhombic=yes Using AsymmetricDTD<T,D,PPPO> 9 355 Using bonding box/reduced coordinates 356 ... ParticleSet::addTable Create Table #2 ion1_e 357 TileMatrix = 358 [ 1 0 0 359 0 1 0 360 0 0 1 ] 361 Reading 1 orbitals from HDF5 file. 362TOKEN=1 ReadOrbitalInfo /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderOld.cpp 37 363 HDF5 orbital file version 2.1.0 364TOKEN=2 ReadOrbitalInfo_ESHDF /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp 49 365 Reading orbital file in ESHDF format. 366 ESHDF orbital file version 2.1.0 367 Lattice = 368 [ 3.779452 0.000000 0.000000 369 0.000000 3.779452 0.000000 370 0.000000 0.000000 3.779452 ] 371 SuperLattice = 372 [ 3.779452 0.000000 0.000000 373 0.000000 3.779452 0.000000 374 0.000000 0.000000 3.779452 ] 375TOKEN=3 CheckLattice /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 102 376bands=5, elecs=2, spins=1, twists=1, muffin tins=0, core states=0 377atomic orbital=0 378Atom type(0) = 1 379Atom type(1) = 1 380 Skip initialization of the density 381TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.0023050308 382TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.0000488758 383Found 1 distinct supercell twists. 384number of things 3851 3861 387Super twist #0: [ 0.00000 0.00000 0.00000 ] 388 Using supercell twist 0: [ 0.00000 0.00000 0.00000] 389TOKEN=4 OccupyBands /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 798 390TOKEN=5 OccupyBands_ESHDF /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp 419 391Sorting the bands now: 392We will read 1 distinct orbitals. 393There are 0 core states and 1 valence states. 394TOKEN=6 TileIons /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 324 395Rcut = 0.0000000000 396dilation = 1 397TOKEN=7 bcastSortBands /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/einspline_helper.hpp 356 398BandInfoGroup::selectBands bigspace has 5 distinct orbitals 399BandInfoGroup::selectBands using distinct orbitals [0,1) 400 Number of distinct bands 1 401 First Band index 0 402 First SPO index 0 403 Size of SPOs 1 404 AdoptorName = SplineC2CSoAAdoptor 405 Using complex einspline table 406 Can use SoA implementation for mGL 407NumDistinctOrbitals 1 numOrbs = 1 408TOKEN=8 ReadGvectors_ESHDF /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderReadBands_ESHDF.cpp 671 409B-spline mesh factor is 1.0000000000 410B-spline mesh size is (52, 52, 52) 411Maxmimum number of Gvecs 10131 412 Using meshsize= 52 52 52 413 vs input meshsize= 52 52 52 414 SplineAdoptorReader initialize_spline_pio 0.0687680244 sec 415MEMORY increase 5 MB BsplineSetReader 416 MEMORY allocated SplineAdoptorReader 5 MB 417TIMER EinsplineSetBuilder::ReadBands 1.2349281311 418 Using Identity for the LCOrbitalSet 419 Building SPOSet "spoB_d" with bspline BasisSetBuilder 420TOKEN=9 createSPOSetFromXML /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp 61 421 ... ParticleSet::addTable Reuse Table #2 ion1_e 422SPOSet parameters match in EinsplineSetBuilder: cloning EinsplineSet object. 423 Using Identity for the LCOrbitalSet 424 Creating a determinant updetB group=0 sposet=spoB_u 425 Reusing a SPO set spoB_u 426Using DiracDeterminantBase 427 428 Creating a determinant downdetB group=1 sposet=spoB_d 429 Reusing a SPO set spoB_d 430Using DiracDeterminantBase 431 432 FermionWF=SlaterDet 433 434 Using BsplineBuilder for one-body jastrow with B-spline functions 435 ... ParticleSet::addTable Reuse Table #2 ion1_e 436 ... ParticleSet::addTable Reuse Table #2 ion1_e 437 Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 1.8897261350. 438 size = 8 parameters 439 cusp = 1.0000000000 440 rcut = 1.8897261350 441Parameter Name Value 442eH_0 0.0020660204 1 1 ON 0 443eH_1 -0.0028419270 1 1 ON 1 444eH_2 0.0036266191 1 1 ON 2 445eH_3 -0.0019139303 1 1 ON 3 446eH_4 0.0000084572 1 1 ON 4 447eH_5 0.0007380322 1 1 ON 5 448eH_6 0.0000363517 1 1 ON 6 449eH_7 0.0001299636 1 1 ON 7 450 BsplineJastrowBuilder adds a functor with cusp = -0.5000000000 451 Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 1.8897261350. 452 size = 8 parameters 453 cusp = -0.5000000000 454 rcut = 1.8897261350 455Parameter Name Value 456ud_0 0.5954603818 1 1 ON 0 457ud_1 0.5062051797 1 1 ON 1 458ud_2 0.3746940461 1 1 ON 2 459ud_3 0.2521010502 1 1 ON 3 460ud_4 0.1440163317 1 1 ON 4 461ud_5 0.0779668825 1 1 ON 5 462ud_6 0.0380442055 1 1 ON 6 463ud_7 0.0144932087 1 1 ON 7 464 QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian 465 ... ParticleSet::addTable Reuse Table #0 e_e 466 ... ParticleSet::addTable Reuse Table #0 e_e 467 468 Creating CoulombHandler with the optimal breakup. 469 KContainer initialised with cutoff 49.8737768728 470 # of K-shell = 753 471 # of K points = 112934 472 NUMBER OF OPT_BREAK KVECS = 29180498247 473 finding kc: 7.9376581200 , -1.0000000000 474 LRBreakp parameter Kc =7.9376581200 475 Continuum approximation in k = [49.8737768728,3175.0632479875) 476 477 LR Breakup chi^2 = 0.0000000000 478 PBCAA self-interaction term -1.6216618848 479 PBCAA total constant -1.6752399688 480 Maximum K shell 20 481 Number of k vectors 460 482 Fixed Coulomb potential for e 483 e-e Madelung Const. =-0.3619637618 484 Vtot =0.0000000000 485 QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian 486QMCHamiltonian::addOperatorType added type coulomb named ElecElec 487 Distance table for AA: source/target = ion0 useSoA =1 488 PBC=bulk Orthorhombic=yes Using SoaDistanceTableAA<T,D,PPPO> of SoA layout 9 489 Using bounding box/reduced coordinates with 490 ... ParticleSet::addTable Create Table #0 ion0_ion0 491 ... ParticleSet::addTable Reuse Table #0 ion0_ion0 492 Clone CoulombHandler. 493 PBCAA self-interaction term -1.6216618848 494 PBCAA total constant -1.6752399688 495 Maximum K shell 20 496 Number of k vectors 460 497 Fixed Coulomb potential for ion0 498 e-e Madelung Const. =-0.3619637618 499 Vtot =-0.9628996182 500 QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian 501QMCHamiltonian::addOperatorType added type coulomb named IonIon 502 ... ParticleSet::addTable Reuse Table #1 ion0_e 503 ... ParticleSet::addTable Reuse Table #1 ion0_e 504 Clone CoulombHandler. 505 Constant of PBCAB 0.1071561681 506 Rcut 1.8897261350 507 Maximum K shell 20 508 Number of k vectors 460 509 QMCHamiltonian::addOperator ElecIon to H, physical Hamiltonian 510QMCHamiltonian::addOperatorType added type coulomb named ElecIon 511 QMCHamiltonian::addOperator Flux to auxH 512QMCHamiltonian::addOperatorType added type flux named Flux 513 514 QMCHamiltonian::add2WalkerProperty added 515 5 to P::PropertyList 516 0 to P::Collectables 517 starting Index of the observables in P::PropertyList = 9 518 QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian 519 ... ParticleSet::addTable Reuse Table #0 e_e 520 ... ParticleSet::addTable Reuse Table #0 e_e 521 Clone CoulombHandler. 522 PBCAA self-interaction term -1.6216618848 523 PBCAA total constant -1.6752399688 524 Maximum K shell 20 525 Number of k vectors 460 526 Fixed Coulomb potential for e 527 e-e Madelung Const. =-0.3619637618 528 Vtot =0.0000000000 529 QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian 530QMCHamiltonian::addOperatorType added type coulomb named ElecElec 531 Distance table for AA: source/target = ion1 useSoA =1 532 PBC=bulk Orthorhombic=yes Using SoaDistanceTableAA<T,D,PPPO> of SoA layout 9 533 Using bounding box/reduced coordinates with 534 ... ParticleSet::addTable Create Table #0 ion1_ion1 535 ... ParticleSet::addTable Reuse Table #0 ion1_ion1 536 Clone CoulombHandler. 537 PBCAA self-interaction term -1.6216618848 538 PBCAA total constant -1.6752399688 539 Maximum K shell 20 540 Number of k vectors 460 541 Fixed Coulomb potential for ion1 542 e-e Madelung Const. =-0.3619637618 543 Vtot =-0.9581655963 544 QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian 545QMCHamiltonian::addOperatorType added type coulomb named IonIon 546 ... ParticleSet::addTable Reuse Table #2 ion1_e 547 ... ParticleSet::addTable Reuse Table #2 ion1_e 548 Clone CoulombHandler. 549 Constant of PBCAB 0.1071561681 550 Rcut 1.8897261350 551 Maximum K shell 20 552 Number of k vectors 460 553 QMCHamiltonian::addOperator ElecIon to H, physical Hamiltonian 554QMCHamiltonian::addOperatorType added type coulomb named ElecIon 555 QMCHamiltonian::addOperator Flux to auxH 556QMCHamiltonian::addOperatorType added type flux named Flux 557 558 QMCHamiltonian::add2WalkerProperty added 559 5 to P::PropertyList 560 0 to P::Collectables 561 starting Index of the observables in P::PropertyList = 9 562ParticleSetPool::randomize 563 Initialization Execution time = 2.3840 secs 564========================================================= 565 Summary of QMC systems 566========================================================= 567ParticleSetPool has: 568 569 ParticleSet e : 0 1 2 570 571 2 572 573 u 3.3383890879e-01 3.6573401703e+00 2.7643782882e+00 574 d 2.3332583892e+00 2.4574128518e+00 2.8903341377e+00 575 576 ParticleSet ion0 : 0 2 577 578 2 579 580 H 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 581 H 1.8897261400e+00 1.8897261400e+00 1.8897261400e+00 582 583 ParticleSet ion1 : 0 2 584 585 2 586 587 H 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 588 H 2.0897261400e+00 2.0897261400e+00 2.0897261400e+00 589 590 Hamiltonian h0 591 Kinetic Kinetic energy 592 ElecElec CoulombPBCAA potential: e_e 593 IonIon CoulombPBCAA potential: ion0_ion0 594 ElecIon CoulombPBCAB potential source: ion0 595 596 Hamiltonian h1 597 Kinetic Kinetic energy 598 ElecElec CoulombPBCAA potential: e_e 599 IonIon CoulombPBCAA potential: ion1_ion1 600 ElecIon CoulombPBCAB potential source: ion1 601 602========================================================= 603 Start CSVMC 604 File Root qmc_short_csvmc_all_nodrift.s000 append = no 605========================================================= 606 Adding 16 walkers to 0 existing sets 607 Total number of walkers: 2.5600000000e+02 608 Total weight: 2.5600000000e+02 609 Resetting Properties of the walkers 2 x 14 610 611<vmc function="put"> 612 qmc_counter=0 my_counter=0 613 time step = 1.0000000000e+00 614 blocks = 1000 615 steps = 60 616 substeps = 5 617 current = 0 618 target samples = 1.6000000000e+01 619 walkers/mpi = 16 620 621 stepsbetweensamples = 60000 622<parameter name="blocks" condition="int">1000</parameter> 623<parameter name="blocks_between_recompute" condition="int">0</parameter> 624<parameter name="check_properties" condition="int">100</parameter> 625<parameter name="checkproperties" condition="int">100</parameter> 626<parameter name="current" condition="int">0</parameter> 627<parameter name="dmcwalkersperthread" condition="real">1.6000000000e+01</parameter> 628<parameter name="equilblocks" condition="int">-1</parameter> 629<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 630<parameter name="record_configs" condition="int">0</parameter> 631<parameter name="record_walkers" condition="int">60000</parameter> 632<parameter name="recordconfigs" condition="int">0</parameter> 633<parameter name="recordwalkers" condition="int">60000</parameter> 634<parameter name="rewind" condition="int">0</parameter> 635<parameter name="samples" condition="real">1.6000000000e+01</parameter> 636<parameter name="samplesperthread" condition="real">1.6000000000e+01</parameter> 637<parameter name="steps" condition="int">60</parameter> 638<parameter name="stepsbetweensamples" condition="int">60000</parameter> 639<parameter name="store_configs" condition="int">0</parameter> 640<parameter name="storeconfigs" condition="int">0</parameter> 641<parameter name="sub_steps" condition="int">5</parameter> 642<parameter name="substeps" condition="int">5</parameter> 643<parameter name="tau" condition="au">1.0000000000e+00</parameter> 644<parameter name="time_step" condition="au">1.0000000000e+00</parameter> 645<parameter name="timestep" condition="au">1.0000000000e+00</parameter> 646<parameter name="use_drift" condition="string">no</parameter> 647<parameter name="usedrift" condition="string">no</parameter> 648<parameter name="walkers" condition="int">16</parameter> 649<parameter name="warmup_steps" condition="int">4000</parameter> 650<parameter name="warmupsteps" condition="int">4000</parameter> 651 DumpConfig==false Nothing (configurations, state) will be saved. 652 Walker Samples are dumped every 60000 steps. 653</vmc> 654 Adding a default LocalEnergyEstimator for the MainEstimator 655 Initial partition of walkers 0 16 656 Using walker-by-walker update 657 658 Total Sample Size =256 659 Walker distribution on root = 0 16 660==================================================== 661 SimpleFixedNodeBranch::finalize after a VMC block 662 QMC counter = 0 663 time step = 1 664 reference energy = -1.82672 665 reference variance = 0.0776183 666==================================================== 667 QMC Execution time = 1.6501e+01 secs 668 Total Execution time = 1.6506e+01 secs 669 670========================================================= 671 A new xml input file : qmc_short_csvmc_all_nodrift.s000.cont.xml 672