1 Input file(s): optm_vmc_dmc.xml 2 3===================================================== 4 QMCPACK 1.0.0 5 6 (c) Copyright 2003- QMCPACK developers 7 8 Subversion branch 6312 9 Last modified 2014-05-19 15:22:38 +0000 (Mon, 19 May 2014) 10===================================================== 11 Global options 12 async_swap=0 : using blocking send/recv for walker swaps 13 14 MPI Nodes = 32 15 MPI Nodes per group = 32 16 MPI Group ID = 0 17 OMP_NUM_THREADS = 16 18 Input XML = optm_vmc_dmc.xml 19 20 Project = H2O 21 date = 2014-07-16 01:18:11 UTC 22 host = Q02-I4-J07.vesta.itd 23 user = mmorales 24 25 DO NOT READ DENSITY 26 Offset for the random number seeds based on time 723 27 Random number offset = 723 seeds = 5483-10079 28 ParticleSetPool::put 29 Creating e particleset 30 XMLParticleParser::putSpecial 31 All the species have the same mass 1 32Particles are grouped. Safe to use groups 33e 34 ParticleSetPool::put 35 Creating ion0 particleset 36 XMLParticleParser::putSpecial 37 All the species have the same mass 1 38Particles are grouped. Safe to use groups 39ion0 40 Adding WavefunctionFactory for psi0 41 WaveFunctionFactory::build 42 WaveFunctionFactory::addFermionTerm 43 SlaterDetBuilder::put(xmlNodePtr) 44 BasisSetFactory::createBasisSet 45Using MolecularBasisBuilder<NGOBuilder> 46 47 MolecularBasisBuilder::put(xmlNodePtr) 48<input node="basisset" name="LCAOBSet"/> 49 Distance table for AA: source/target = e 50 PBC=open Orthorhombic=NA 51 using Cartesian coordinates with 52 ... ParticleSet::addTable Create Table #0 e_e 53 Distance table for AB: source = ion0 target = e 54 PBC=open Orthorhombic=NA 55 using Cartesian coordinates 56 ... ParticleSet::addTable Create Table #1 ion0_e 57 AtomicBasisBuilder::put(xmlNodePtr) 58<input node="atomicBasisSet" name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="O" normalized="no"/> 59 AtomicBasisBuilder::createAOSet(xmlNodePtr) 60 AO BasisSet for O 61 Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess 62Using log grid with default values: ri = 1e-06 rf = 100 npts = 1001 63 R(n,l,m,s) 0 0 0 0 64Expanding Ylm (angular function) according to Gamess using cartesian gaussians 65 Gaussian exponent = 0.125346 66 contraction=0.055741 nomralized contraction = 0.0296669 67 Gaussian exponent = 0.268022 68 contraction=0.304848 nomralized contraction = 0.286897 69 Gaussian exponent = 0.573098 70 contraction=0.453752 nomralized contraction = 0.755101 71 Gaussian exponent = 1.22543 72 contraction=0.295926 nomralized contraction = 0.870791 73 Gaussian exponent = 2.62028 74 contraction=0.019567 nomralized contraction = 0.101812 75 Gaussian exponent = 5.60282 76 contraction=-0.128627 nomralized contraction = -1.18345 77 Gaussian exponent = 11.9802 78 contraction=0.012024 nomralized contraction = 0.19562 79 Gaussian exponent = 25.6168 80 contraction=0.000407 nomralized contraction = 0.0117085 81 Gaussian exponent = 54.7752 82 contraction=-7.59999e-05 nomralized contraction = -0.00386604 83Adding 1 cartesian gaussian orbitals for l= 0 84 R(n,l,m,s) 1 0 0 0 85Expanding Ylm (angular function) according to Gamess using cartesian gaussians 86 Gaussian exponent = 1.68663 87 contraction=1 nomralized contraction = 3.73922 88 Setting GridManager of 1 radial orbital to false 89Adding 1 cartesian gaussian orbitals for l= 0 90 R(n,l,m,s) 2 0 0 0 91Expanding Ylm (angular function) according to Gamess using cartesian gaussians 92 Gaussian exponent = 0.237997 93 contraction=1 nomralized contraction = 0.860882 94 Setting GridManager of 2 radial orbital to false 95Adding 1 cartesian gaussian orbitals for l= 0 96 R(n,l,m,s) 3 1 0 0 97Expanding Ylm (angular function) according to Gamess using cartesian gaussians 98 Gaussian exponent = 0.083598 99 contraction=0.044958 nomralized contraction = 0.00589571 100 Gaussian exponent = 0.167017 101 contraction=0.150175 nomralized contraction = 0.046777 102 Gaussian exponent = 0.333673 103 contraction=0.255999 nomralized contraction = 0.189397 104 Gaussian exponent = 0.666627 105 contraction=0.281879 nomralized contraction = 0.495337 106 Gaussian exponent = 1.33182 107 contraction=0.242835 nomralized contraction = 1.01356 108 Gaussian exponent = 2.66076 109 contraction=0.161134 nomralized contraction = 1.59746 110 Gaussian exponent = 5.31578 111 contraction=0.082308 nomralized contraction = 1.93814 112 Gaussian exponent = 10.6201 113 contraction=0.039899 nomralized contraction = 2.23155 114 Gaussian exponent = 21.2173 115 contraction=0.004679 nomralized contraction = 0.621585 116 Setting GridManager of 3 radial orbital to false 117Adding 3 cartesian gaussian orbitals for l= 1 118 R(n,l,m,s) 4 1 0 0 119Expanding Ylm (angular function) according to Gamess using cartesian gaussians 120 Gaussian exponent = 0.184696 121 contraction=1 nomralized contraction = 0.353229 122 Setting GridManager of 4 radial orbital to false 123Adding 3 cartesian gaussian orbitals for l= 1 124 R(n,l,m,s) 5 1 0 0 125Expanding Ylm (angular function) according to Gamess using cartesian gaussians 126 Gaussian exponent = 0.600621 127 contraction=1 nomralized contraction = 1.54254 128 Setting GridManager of 5 radial orbital to false 129Adding 3 cartesian gaussian orbitals for l= 1 130 R(n,l,m,s) 6 2 0 0 131Expanding Ylm (angular function) according to Gamess using cartesian gaussians 132 Gaussian exponent = 0.66934 133 contraction=1 nomralized contraction = 1.29244 134 Setting GridManager of 6 radial orbital to false 135Adding 6 cartesian gaussian orbitals for l= 2 136 R(n,l,m,s) 7 2 0 0 137Expanding Ylm (angular function) according to Gamess using cartesian gaussians 138 Gaussian exponent = 2.40428 139 contraction=1 nomralized contraction = 12.113 140 Setting GridManager of 7 radial orbital to false 141Adding 6 cartesian gaussian orbitals for l= 2 142 R(n,l,m,s) 8 3 0 0 143Expanding Ylm (angular function) according to Gamess using cartesian gaussians 144 Gaussian exponent = 1.4231 145 contraction=1 nomralized contraction = 4.36308 146 Setting GridManager of 8 radial orbital to false 147Adding 10 cartesian gaussian orbitals for l= 3 148 Maximu Angular Momentum = 3 149 Number of Radial functors = 9 150 Basis size = 34 151 152 AtomicBasisBuilder::put(xmlNodePtr) 153<input node="atomicBasisSet" name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="H" normalized="no"/> 154 AtomicBasisBuilder::createAOSet(xmlNodePtr) 155 AO BasisSet for H 156 Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess 157Using log grid with default values: ri = 1e-06 rf = 100 npts = 1001 158 R(n,l,m,s) 0 0 0 0 159Expanding Ylm (angular function) according to Gamess using cartesian gaussians 160 Gaussian exponent = 8.70089 161 contraction=0.0627182 nomralized contraction = 0.802752 162 Gaussian exponent = 1.95552 163 contraction=0.261959 nomralized contraction = 1.09445 164 Gaussian exponent = 0.559044 165 contraction=0.75701 nomralized contraction = 1.23652 166Adding 1 cartesian gaussian orbitals for l= 0 167 R(n,l,m,s) 1 0 0 0 168Expanding Ylm (angular function) according to Gamess using cartesian gaussians 169 Gaussian exponent = 0.164925 170 contraction=1 nomralized contraction = 0.653854 171 Setting GridManager of 1 radial orbital to false 172Adding 1 cartesian gaussian orbitals for l= 0 173 R(n,l,m,s) 2 0 0 0 174Expanding Ylm (angular function) according to Gamess using cartesian gaussians 175 Gaussian exponent = 0.0320625 176 contraction=1 nomralized contraction = 0.191431 177 Setting GridManager of 2 radial orbital to false 178Adding 1 cartesian gaussian orbitals for l= 0 179 R(n,l,m,s) 3 1 0 0 180Expanding Ylm (angular function) according to Gamess using cartesian gaussians 181 Gaussian exponent = 0.790074 182 contraction=1 nomralized contraction = 2.17305 183 Setting GridManager of 3 radial orbital to false 184Adding 3 cartesian gaussian orbitals for l= 1 185 R(n,l,m,s) 4 1 0 0 186Expanding Ylm (angular function) according to Gamess using cartesian gaussians 187 Gaussian exponent = 0.152351 188 contraction=1 nomralized contraction = 0.277679 189 Setting GridManager of 4 radial orbital to false 190Adding 3 cartesian gaussian orbitals for l= 1 191 R(n,l,m,s) 5 2 0 0 192Expanding Ylm (angular function) according to Gamess using cartesian gaussians 193 Gaussian exponent = 0.883818 194 contraction=1 nomralized contraction = 2.10215 195 Setting GridManager of 5 radial orbital to false 196Adding 6 cartesian gaussian orbitals for l= 2 197 Maximu Angular Momentum = 2 198 Number of Radial functors = 6 199 Basis size = 15 200 201Built BasisSetBuilder "LCAOBSet" of type molecularorbital 202 BasisSetFactory::createBasisSet 203Reuse BasisSetBuilder "LCAOBSet" type MolecularOrbital 204 Building SPOset with basis set. 205 MolecularBasisBuilder::createSPO(xmlNodePtr) 206Creating LCOrbitalSet with the input coefficients 207 BasisSetFactory::createBasisSet 208Reuse BasisSetBuilder "LCAOBSet" type MolecularOrbital 209 Building SPOset with basis set. 210 MolecularBasisBuilder::createSPO(xmlNodePtr) 211Creating LCOrbitalSet with the input coefficients 212 SlaterDetBuilder::putDeterminant(xmlNodePtr,int) 213 Creating a determinant updet group=0 sposet=updet 214 Reusing a SPO set updet 215 216 SlaterDetBuilder::putDeterminant(xmlNodePtr,int) 217 Creating a determinant downdet group=1 sposet=downdet 218 Reusing a SPO set downdet 219 220 FermionWF=SlaterDet 221 JastrowBuilder::addTwoBody(xmlNodePtr) 222 BsplineJastrowBuilder::put(xmlNodePtr) 223 BsplineJastrowBuilder adds a functor with cusp = -0.25 224 BsplineFunctor::put(xmlNodePtr) 225 size = 10 parameters 226 cusp = -0.25 227 rcut = 10 228Parameter Name Value 229uu_0 0 1 1 ON 0 230uu_1 0 1 1 ON 1 231uu_2 0 1 1 ON 2 232uu_3 0 1 1 ON 3 233uu_4 0 1 1 ON 4 234uu_5 0 1 1 ON 5 235uu_6 0 1 1 ON 6 236uu_7 0 1 1 ON 7 237uu_8 0 1 1 ON 8 238uu_9 0 1 1 ON 9 239 BsplineJastrowBuilder adds a functor with cusp = -0.5 240 BsplineFunctor::put(xmlNodePtr) 241 size = 10 parameters 242 cusp = -0.5 243 rcut = 10 244Parameter Name Value 245ud_0 0 1 1 ON 0 246ud_1 0 1 1 ON 1 247ud_2 0 1 1 ON 2 248ud_3 0 1 1 ON 3 249ud_4 0 1 1 ON 4 250ud_5 0 1 1 ON 5 251ud_6 0 1 1 ON 6 252ud_7 0 1 1 ON 7 253ud_8 0 1 1 ON 8 254ud_9 0 1 1 ON 9 255 JastrowBuilder::addOneBody(xmlNodePtr) 256 257 Using BsplineBuilder for one-body jastrow with B-spline functions 258 BsplineJastrowBuilder::put(xmlNodePtr) 259 BsplineJastrowBuilder::createOneBodyJastrow(xmlNodePtr) 260 ... ParticleSet::addTable Reuse Table #1 ion0_e 261 ... ParticleSet::addTable Reuse Table #1 ion0_e 262 BsplineFunctor::put(xmlNodePtr) 263 size = 10 parameters 264 cusp = 0 265 rcut = 10 266Parameter Name Value 267eO_0 0 1 1 ON 0 268eO_1 0 1 1 ON 1 269eO_2 0 1 1 ON 2 270eO_3 0 1 1 ON 3 271eO_4 0 1 1 ON 4 272eO_5 0 1 1 ON 5 273eO_6 0 1 1 ON 6 274eO_7 0 1 1 ON 7 275eO_8 0 1 1 ON 8 276eO_9 0 1 1 ON 9 277 BsplineFunctor::put(xmlNodePtr) 278 size = 10 parameters 279 cusp = 0 280 rcut = 10 281Parameter Name Value 282eH_0 0 1 1 ON 0 283eH_1 0 1 1 ON 1 284eH_2 0 1 1 ON 2 285eH_3 0 1 1 ON 3 286eH_4 0 1 1 ON 4 287eH_5 0 1 1 ON 5 288eH_6 0 1 1 ON 6 289eH_7 0 1 1 ON 7 290eH_8 0 1 1 ON 8 291eH_9 0 1 1 ON 9 292 JastrowBuilder::add_eeI(xmlNodePtr) 293 eeI_JastrowBuilder::put(xmlNodePtr) 294 ... ParticleSet::addTable Reuse Table #1 ion0_e 295 PolynomialFunctor3D::put(xmlNodePtr) 296Expected 26 parameters, but found 0 in PolynomialFunctor3D. 297Parameter Name Value 298uuO_0 0 1 1 ON 0 299uuO_1 0 1 1 ON 1 300uuO_2 0 1 1 ON 2 301uuO_3 0 1 1 ON 3 302uuO_4 0 1 1 ON 4 303uuO_5 0 1 1 ON 5 304uuO_6 0 1 1 ON 6 305uuO_7 0 1 1 ON 7 306uuO_8 0 1 1 ON 8 307uuO_9 0 1 1 ON 9 308uuO_10 0 1 1 ON 10 309uuO_11 0 1 1 ON 11 310uuO_12 0 1 1 ON 12 311uuO_13 0 1 1 ON 13 312uuO_14 0 1 1 ON 14 313uuO_15 0 1 1 ON 15 314uuO_16 0 1 1 ON 16 315uuO_17 0 1 1 ON 17 316uuO_18 0 1 1 ON 18 317uuO_19 0 1 1 ON 19 318uuO_20 0 1 1 ON 20 319uuO_21 0 1 1 ON 21 320uuO_22 0 1 1 ON 22 321uuO_23 0 1 1 ON 23 322uuO_24 0 1 1 ON 24 323uuO_25 0 1 1 ON 25 324 PolynomialFunctor3D::put(xmlNodePtr) 325Expected 26 parameters, but found 0 in PolynomialFunctor3D. 326Parameter Name Value 327udO_0 0 1 1 ON 0 328udO_1 0 1 1 ON 1 329udO_2 0 1 1 ON 2 330udO_3 0 1 1 ON 3 331udO_4 0 1 1 ON 4 332udO_5 0 1 1 ON 5 333udO_6 0 1 1 ON 6 334udO_7 0 1 1 ON 7 335udO_8 0 1 1 ON 8 336udO_9 0 1 1 ON 9 337udO_10 0 1 1 ON 10 338udO_11 0 1 1 ON 11 339udO_12 0 1 1 ON 12 340udO_13 0 1 1 ON 13 341udO_14 0 1 1 ON 14 342udO_15 0 1 1 ON 15 343udO_16 0 1 1 ON 16 344udO_17 0 1 1 ON 17 345udO_18 0 1 1 ON 18 346udO_19 0 1 1 ON 19 347udO_20 0 1 1 ON 20 348udO_21 0 1 1 ON 21 349udO_22 0 1 1 ON 22 350udO_23 0 1 1 ON 23 351udO_24 0 1 1 ON 24 352udO_25 0 1 1 ON 25 353 PolynomialFunctor3D::put(xmlNodePtr) 354Expected 26 parameters, but found 0 in PolynomialFunctor3D. 355Parameter Name Value 356uuH_0 0 1 1 ON 0 357uuH_1 0 1 1 ON 1 358uuH_2 0 1 1 ON 2 359uuH_3 0 1 1 ON 3 360uuH_4 0 1 1 ON 4 361uuH_5 0 1 1 ON 5 362uuH_6 0 1 1 ON 6 363uuH_7 0 1 1 ON 7 364uuH_8 0 1 1 ON 8 365uuH_9 0 1 1 ON 9 366uuH_10 0 1 1 ON 10 367uuH_11 0 1 1 ON 11 368uuH_12 0 1 1 ON 12 369uuH_13 0 1 1 ON 13 370uuH_14 0 1 1 ON 14 371uuH_15 0 1 1 ON 15 372uuH_16 0 1 1 ON 16 373uuH_17 0 1 1 ON 17 374uuH_18 0 1 1 ON 18 375uuH_19 0 1 1 ON 19 376uuH_20 0 1 1 ON 20 377uuH_21 0 1 1 ON 21 378uuH_22 0 1 1 ON 22 379uuH_23 0 1 1 ON 23 380uuH_24 0 1 1 ON 24 381uuH_25 0 1 1 ON 25 382 PolynomialFunctor3D::put(xmlNodePtr) 383Expected 26 parameters, but found 0 in PolynomialFunctor3D. 384Parameter Name Value 385udH_0 0 1 1 ON 0 386udH_1 0 1 1 ON 1 387udH_2 0 1 1 ON 2 388udH_3 0 1 1 ON 3 389udH_4 0 1 1 ON 4 390udH_5 0 1 1 ON 5 391udH_6 0 1 1 ON 6 392udH_7 0 1 1 ON 7 393udH_8 0 1 1 ON 8 394udH_9 0 1 1 ON 9 395udH_10 0 1 1 ON 10 396udH_11 0 1 1 ON 11 397udH_12 0 1 1 ON 12 398udH_13 0 1 1 ON 13 399udH_14 0 1 1 ON 14 400udH_15 0 1 1 ON 15 401udH_16 0 1 1 ON 16 402udH_17 0 1 1 ON 17 403udH_18 0 1 1 ON 18 404udH_19 0 1 1 ON 19 405udH_20 0 1 1 ON 20 406udH_21 0 1 1 ON 21 407udH_22 0 1 1 ON 22 408udH_23 0 1 1 ON 23 409udH_24 0 1 1 ON 24 410udH_25 0 1 1 ON 25 411 HamiltonianPool::put 412 QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian 413 ... ParticleSet::addTable Reuse Table #0 e_e 414 QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian 415 416 ECPotential builder for pseudopotential 417 418 Adding pseudopotential for O 419 Linear grid ri=0 rf=10 npts = 10001 420 ECPComponentBuilder::buildSemiLocalAndLocal 421 Assuming Hartree unit 422 Number of angular momentum channels 2 423 Maximum angular momentum channel 1 424 Creating a Linear Grid Rmax=1.31 425 Using global grid with delta = 0.001 426 Making L=1 a local potential with a radial cutoff of 9.998 427 NonLocalECPComponent::resize_warrays 428 Non-local pseudopotential parameters 429 Maximum angular mementum = 0 430 Number of non-local channels = 1 431 l(0)=0 432 Cutoff radius = 1.31 433 Spherical grids and weights: 434 1 0 0 0.08333333333 435 -1 1.224646799e-16 0 0.08333333333 436 0.4472135955 0.894427191 0 0.08333333333 437 -0.4472135955 0.7236067977 0.5257311121 0.08333333333 438 0.4472135955 0.2763932023 0.8506508084 0.08333333333 439 -0.4472135955 -0.2763932023 0.8506508084 0.08333333333 440 0.4472135955 -0.7236067977 0.5257311121 0.08333333333 441 -0.4472135955 -0.894427191 1.095357397e-16 0.08333333333 442 0.4472135955 -0.7236067977 -0.5257311121 0.08333333333 443 -0.4472135955 -0.2763932023 -0.8506508084 0.08333333333 444 0.4472135955 0.2763932023 -0.8506508084 0.08333333333 445 -0.4472135955 0.7236067977 -0.5257311121 0.08333333333 446 Maximum cutoff radius 1.31 447 448 Adding pseudopotential for H 449 Linear grid ri=0 rf=10 npts = 10001 450 ECPComponentBuilder::buildSemiLocalAndLocal 451 Assuming Hartree unit 452 Only one vps is found. Set the local component=0 453 Number of angular momentum channels 1 454 Maximum angular momentum channel 0 455 Creating a Linear Grid Rmax=1.17 456 Using global grid with delta = 0.001 457 Making L=0 a local potential with a radial cutoff of 9.998 458 ... ParticleSet::addTable Reuse Table #1 ion0_e 459 QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian 460 ForceBase::ForceBase 461 ... ParticleSet::addTable Reuse Table #1 ion0_e 462 ... ParticleSet::addTable Reuse Table #1 ion0_e 463 464 Using NonLocalECP potential 465 Maximum grid on a sphere for NonLocalECPotential: 12 466 QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian 467 Distance table for AA: source/target = ion0 468 PBC=open Orthorhombic=NA 469 using Cartesian coordinates with 470 ... ParticleSet::addTable Create Table #0 ion0_ion0 471 QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian 472 473 QMCHamiltonian::add2WalkerProperty added 474 5 to P::PropertyList 475 0 to P::Collectables 476 starting Index of the observables in P::PropertyList = 9 477 Hamiltonian disables VirtualMoves 478<init source="ion0" target="e"> 479 ... ParticleSet::addTable Reuse Table #0 ion0_ion0 480</init> 481ParticleSetPool::randomize 482========================================================= 483 Summary of QMC systems 484========================================================= 485ParticleSetPool has: 486 487 ParticleSet e : 0 4 8 488 489 8 490 491 u -1.4782339593e-02 4.3391376499e-01 -5.7917384422e-01 492 u -3.2232895311e-02 5.6431344590e-01 4.5216522430e-01 493 u -3.4886974585e-01 -6.1813518896e-01 -1.4191829842e-01 494 u -9.7695326733e-02 -2.1418488836e+00 1.2019057184e+00 495 d -2.7883016293e-01 -3.0468378167e-01 5.9444389833e-01 496 d -1.0242566033e-01 7.0928778801e-01 -1.0179308776e-01 497 d 4.3363248006e-01 2.4912859124e-01 -5.2329707824e-01 498 d -4.3051866299e-01 1.0911834638e+00 6.3538861951e-01 499 500 ParticleSet ion0 : 0 1 3 501 502 3 503 504 O 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 505 H 0.0000000000e+00 -1.4308249289e+00 1.1078707576e+00 506 H 0.0000000000e+00 1.4308249289e+00 1.1078707576e+00 507 508 Hamiltonian h0 509 Kinetic Kinetic energy 510 ElecElec CoulombAA source/target e 511 512 LocalECP LocalECPotential: ion0 513 NonLocalECP NonLocalECPotential: ion0 514 IonIon CoulombAA source/target ion0 515 516Loop execution max-interations = 8 517 518========================================================= 519 Start QMCFixedSampleLinearOptimize 520 File Root H2O.s000 append = no 521========================================================= 522 Skip QMCDriver::putQMCInfo 523 Resetting Properties of the walkers 1 x 14 524 Adding 16 walkers to 0 existing sets 525 Total number of walkers: 5.1200000000e+02 526 Total weight: 5.1200000000e+02 527 528========================================================= 529 Start VMCSingleOMP 530 File Root H2O.s000 append = no 531========================================================= 532 Using the current 16 walkers. 533 Total number of walkers: 5.1200000000e+02 534 Total weight: 5.1200000000e+02 535 Resetting Properties of the walkers 1 x 14 536 537<vmc function="put"> 538 qmc_counter=0 my_counter=0 539 time step = 5.0000000000e-01 540 blocks = 250 541 steps = 1 542 substeps = 20 543 current = 0 544 target samples = 1.2800000000e+05 545 walkers/mpi = 16 546 547 stepsbetweensamples = 1 548<parameter name="blocks" condition="int">250</parameter> 549<parameter name="check_properties" condition="int">100</parameter> 550<parameter name="checkproperties" condition="int">100</parameter> 551<parameter name="current" condition="int">0</parameter> 552<parameter name="dmcwalkersperthread" condition="real">2.5000000000e+02</parameter> 553<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 554<parameter name="record_configs" condition="int">0</parameter> 555<parameter name="record_walkers" condition="int">1</parameter> 556<parameter name="recordconfigs" condition="int">0</parameter> 557<parameter name="recordwalkers" condition="int">1</parameter> 558<parameter name="rewind" condition="int">0</parameter> 559<parameter name="samples" condition="real">1.2800000000e+05</parameter> 560<parameter name="samplesperthread" condition="real">2.5000000000e+02</parameter> 561<parameter name="steps" condition="int">1</parameter> 562<parameter name="stepsbetweensamples" condition="int">1</parameter> 563<parameter name="store_configs" condition="int">0</parameter> 564<parameter name="storeconfigs" condition="int">0</parameter> 565<parameter name="sub_steps" condition="int">20</parameter> 566<parameter name="substeps" condition="int">20</parameter> 567<parameter name="tau" condition="au">5.0000000000e-01</parameter> 568<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 569<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 570<parameter name="use_drift" condition="string">yes</parameter> 571<parameter name="usedrift" condition="string">yes</parameter> 572<parameter name="walkers" condition="int">16</parameter> 573<parameter name="warmup_steps" condition="int">25</parameter> 574<parameter name="warmupsteps" condition="int">25</parameter> 575 DumpConfig==false Nothing (configurations, state) will be saved. 576 Walker Samples are dumped every 1 steps. 577</vmc> 578 579 TraceManager::put() 1 580 traces requested : 1 581 method allows traces : 0 582 traces available : 0 583 584 Using QMCCostFunctionOMP::QMCCostFunctionOMP 585 586 TraceManager::put() 1 587 traces requested : 0 588 method allows traces : 0 589 traces available : 0 590 591<optimization-report> 592<vmc stage="main" blocks="1"> 593 CloneManager::makeClones makes 16 clones for W/Psi/H. 594 Cloning methods for both Psi and H are used 595 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 596 PbyP moves with drift, using VMCUpdatePbyPWithDriftFast 597 598 Total Sample Size =128000 599 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 600 Anonymous Buffer size per walker 944 601MEMORY increase 0 MB VMCSingleOMP::resetRun 602==================================================== 603 SimpleFixedNodeBranch::finalize after a VMC block 604 QMC counter = 0 605 time step = 0.5 606 reference energy = -17.0279 607 reference variance = 1.25559 608==================================================== 609 Execution time = 9.9807000700e+00 610</vmc> 611<opt stage="setup"> 612 <log> 613 Reading configurations from h5FileRoot H2O.s000 614 QMCCostFunctionOMP is created with 16 615 Loading configuration from MCWalkerConfiguration::SampleStack 616 number of walkers before load 16 617 Using Nonlocal PP in Opt: NonLocalECP 618 number of walkers after load: 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 619Using buffers for temporary storage in QMCCostFunction. 620 621Memory usage: 622Linear method (approx matrix usage: 4*N^2): 6.6355200000e-01 MB 623Deriv,HDerivRecord: 1.3824000000e+01 MB 624Buffer memory cost: MB/walker MB/total 625Orbitals only: 2.5600000000e-04 1.0240000000e+00 626Orbitals + dervs: 8.0000000000e-04 3.2000000000e+00 627Inverse: 0.0000000000e+00 0.0000000000e+00 628Determinants: 0.0000000000e+00 0.0000000000e+00 629 VMC Eavg = -1.7002950564e+01 630 VMC Evar = 1.5609796480e+00 631 Total weights = 1.2800000000e+05 632 Execution time = 3.0437824300e+00 633 </log> 634</opt> 635<opt stage="main" walkers="128000"> 636 <log> 637Iteration: 1/1 638od_largest 1.1831435546e+08 639 stabilityBase -1.6000000000e+01 640 stabilizerScale 2.3059237113e+00 641 Using XS:-1.6000000000e+01 0 0 642 Good Step. Largest LM parameter change:2.7371914820e+00 643 OldCost: -1.6074754053e+01 NewCost: -1.6373211086e+01 Delta Cost:-2.9845703232e-01 644 Current ene: -1.7246995375e+01 645 Current var: 2.2869041009e-01 646 Current ene_urw: -1.7225497602e+01 647 Current var_urw: 2.8241492918e-01 648Setting new Parameters 649ERROR Execution time = 3.1183908184e+01 650 </log> 651 <optVariables href="H2O.s000.opt.xml"> 652uu_0 4.5683683475e-01 1 1 ON 0 653uu_1 3.2926140969e-01 1 1 ON 1 654uu_2 2.5991036762e-01 1 1 ON 2 655uu_3 2.0965741358e-01 1 1 ON 3 656uu_4 1.6307896723e-01 1 1 ON 4 657uu_5 1.2372950963e-01 1 1 ON 5 658uu_6 9.7748394044e-02 1 1 ON 6 659uu_7 7.4994656176e-02 1 1 ON 7 660uu_8 7.5321770259e-02 1 1 ON 8 661uu_9 5.9596934004e-02 1 1 ON 9 662ud_0 7.2723864264e-01 1 1 ON 10 663ud_1 4.1952446053e-01 1 1 ON 11 664ud_2 2.5985647423e-01 1 1 ON 12 665ud_3 1.8020681845e-01 1 1 ON 13 666ud_4 1.4160697990e-01 1 1 ON 14 667ud_5 1.1407342154e-01 1 1 ON 15 668ud_6 8.2392215395e-02 1 1 ON 16 669ud_7 3.0732387082e-02 1 1 ON 17 670ud_8 9.3356376010e-03 1 1 ON 18 671ud_9 2.0649142500e-02 1 1 ON 19 672eO_0 -6.2315221763e-01 1 1 ON 20 673eO_1 -2.6488848577e-01 1 1 ON 21 674eO_2 5.8849182623e-01 1 1 ON 22 675eO_3 1.4637442188e+00 1 1 ON 23 676eO_4 2.1332823877e+00 1 1 ON 24 677eO_5 2.6232020346e+00 1 1 ON 25 678eO_6 2.7371914820e+00 1 1 ON 26 679eO_7 2.7216820019e+00 1 1 ON 27 680eO_8 2.0265766908e+00 1 1 ON 28 681eO_9 1.4243135165e+00 1 1 ON 29 682eH_0 -1.8046019552e+00 1 1 ON 30 683eH_1 -1.8085683971e+00 1 1 ON 31 684eH_2 -1.8035319744e+00 1 1 ON 32 685eH_3 -1.7684832630e+00 1 1 ON 33 686eH_4 -1.7420101879e+00 1 1 ON 34 687eH_5 -1.7323474504e+00 1 1 ON 35 688eH_6 -1.7379579182e+00 1 1 ON 36 689eH_7 -1.7097309489e+00 1 1 ON 37 690eH_8 -1.6210373306e+00 1 1 ON 38 691eH_9 -1.1979521180e+00 1 1 ON 39 692uuO_0 5.1747801779e-06 1 1 ON 40 693uuO_1 4.9067445297e-06 1 1 ON 41 694uuO_2 -9.7314018339e-07 1 1 ON 42 695uuO_3 -6.8184667518e-06 1 1 ON 43 696uuO_4 -2.0457049939e-06 1 1 ON 44 697uuO_5 6.7816022500e-06 1 1 ON 45 698uuO_6 6.6971107604e-07 1 1 ON 46 699uuO_7 3.4154686218e-07 1 1 ON 47 700uuO_8 5.0176455792e-06 1 1 ON 48 701uuO_9 -7.2822013473e-06 1 1 ON 49 702uuO_10 -6.6401279582e-06 1 1 ON 50 703uuO_11 -2.1704911979e-06 1 1 ON 51 704uuO_12 -1.1299344225e-06 1 1 ON 52 705uuO_13 8.0026015196e-06 1 1 ON 53 706uuO_14 2.4396569546e-07 1 1 ON 54 707uuO_15 1.2436221081e-07 1 1 ON 55 708uuO_16 2.0684892400e-05 1 1 ON 56 709uuO_17 1.3829916872e-06 1 1 ON 57 710uuO_18 4.3413970716e-07 1 1 ON 58 711uuO_19 1.3051275814e-07 1 1 ON 59 712uuO_20 -5.9457964539e-06 1 1 ON 60 713uuO_21 6.2018921809e-07 1 1 ON 61 714uuO_22 -1.1020626106e-07 1 1 ON 62 715uuO_23 2.3531279756e-06 1 1 ON 63 716uuO_24 -3.0086572889e-07 1 1 ON 64 717uuO_25 5.0786376290e-08 1 1 ON 65 718udO_0 -3.5352358761e-06 1 1 ON 66 719udO_1 2.7142340272e-05 1 1 ON 67 720udO_2 3.3416489772e-05 1 1 ON 68 721udO_3 -1.2419021051e-05 1 1 ON 69 722udO_4 -5.7256403653e-06 1 1 ON 70 723udO_5 5.2364615522e-06 1 1 ON 71 724udO_6 5.1371961323e-05 1 1 ON 72 725udO_7 -1.1131747381e-05 1 1 ON 73 726udO_8 3.2889472206e-05 1 1 ON 74 727udO_9 -2.9790294560e-05 1 1 ON 75 728udO_10 -2.6314579839e-06 1 1 ON 76 729udO_11 -2.0323663347e-05 1 1 ON 77 730udO_12 -8.6585673612e-06 1 1 ON 78 731udO_13 1.0575149220e-05 1 1 ON 79 732udO_14 5.5559384247e-06 1 1 ON 80 733udO_15 3.3058404527e-07 1 1 ON 81 734udO_16 3.5123503095e-05 1 1 ON 82 735udO_17 2.1688883666e-06 1 1 ON 83 736udO_18 5.6388391706e-06 1 1 ON 84 737udO_19 3.9070956170e-06 1 1 ON 85 738udO_20 -7.9073090483e-06 1 1 ON 86 739udO_21 -2.9859624531e-07 1 1 ON 87 740udO_22 -5.0062750642e-07 1 1 ON 88 741udO_23 2.5168104928e-06 1 1 ON 89 742udO_24 -4.7138947450e-07 1 1 ON 90 743udO_25 1.4080490440e-07 1 1 ON 91 744uuH_0 9.2582291075e-06 1 1 ON 92 745uuH_1 2.4583086144e-05 1 1 ON 93 746uuH_2 3.8541522543e-06 1 1 ON 94 747uuH_3 -1.0349340342e-05 1 1 ON 95 748uuH_4 -1.1970241930e-06 1 1 ON 96 749uuH_5 -1.4235663532e-06 1 1 ON 97 750uuH_6 2.6207586416e-05 1 1 ON 98 751uuH_7 -2.9175068912e-06 1 1 ON 99 752uuH_8 6.0038778101e-06 1 1 ON 100 753uuH_9 -2.9871894204e-05 1 1 ON 101 754uuH_10 -4.5782505990e-06 1 1 ON 102 755uuH_11 -6.7778045028e-06 1 1 ON 103 756uuH_12 3.2592053418e-07 1 1 ON 104 757uuH_13 1.3237414423e-05 1 1 ON 105 758uuH_14 6.4315302630e-08 1 1 ON 106 759uuH_15 -6.2439317989e-08 1 1 ON 107 760uuH_16 3.2452775221e-05 1 1 ON 108 761uuH_17 -1.3065754729e-06 1 1 ON 109 762uuH_18 6.2243100576e-06 1 1 ON 110 763uuH_19 -1.5928505530e-06 1 1 ON 111 764uuH_20 -9.7215826610e-06 1 1 ON 112 765uuH_21 -1.8900938596e-07 1 1 ON 113 766uuH_22 1.9848088354e-07 1 1 ON 114 767uuH_23 2.5052938261e-06 1 1 ON 115 768uuH_24 -1.4106987459e-07 1 1 ON 116 769uuH_25 -9.9151896502e-09 1 1 ON 117 770udH_0 -4.9589037844e-06 1 1 ON 118 771udH_1 -1.2876965122e-05 1 1 ON 119 772udH_2 5.0199883342e-06 1 1 ON 120 773udH_3 2.8200043445e-08 1 1 ON 121 774udH_4 -1.7842758938e-06 1 1 ON 122 775udH_5 9.2556582632e-07 1 1 ON 123 776udH_6 -2.6461429796e-06 1 1 ON 124 777udH_7 -1.2002754135e-05 1 1 ON 125 778udH_8 2.5720849688e-06 1 1 ON 126 779udH_9 6.3687747995e-06 1 1 ON 127 780udH_10 -9.8912450989e-07 1 1 ON 128 781udH_11 4.7674300971e-06 1 1 ON 129 782udH_12 -1.9287431846e-06 1 1 ON 130 783udH_13 3.5204790041e-06 1 1 ON 131 784udH_14 6.6633865351e-08 1 1 ON 132 785udH_15 1.9482806714e-07 1 1 ON 133 786udH_16 1.3589139804e-06 1 1 ON 134 787udH_17 3.2323154402e-06 1 1 ON 135 788udH_18 -4.4141390508e-06 1 1 ON 136 789udH_19 1.6049398949e-06 1 1 ON 137 790udH_20 -3.5159234092e-06 1 1 ON 138 791udH_21 7.2057898321e-07 1 1 ON 139 792udH_22 -2.5386731748e-07 1 1 ON 140 793udH_23 1.2755301399e-06 1 1 ON 141 794udH_24 -2.5463604983e-07 1 1 ON 142 795udH_25 6.1644616458e-08 1 1 ON 143 796 </optVariables> 797 Restore the number of walkers to 16, removing 234 walkers. 798</opt> 799</optimization-report> 800 QMC Execution time = 3.1264666571e+01 secs 801 Reusing QMCFixedSampleLinearOptimize 802 Using QMCCostFunctionOMP::QMCCostFunctionOMP 803 804========================================================= 805 Start QMCFixedSampleLinearOptimize 806 File Root H2O.s001 append = no 807========================================================= 808 Skip QMCDriver::putQMCInfo 809 Resetting Properties of the walkers 1 x 14 810 811========================================================= 812 Start VMCSingleOMP 813 File Root H2O.s001 append = no 814========================================================= 815Using existing walkers 816 Resetting Properties of the walkers 1 x 14 817 818<vmc function="put"> 819 qmc_counter=1 my_counter=1 820 time step = 5.0000000000e-01 821 blocks = 250 822 steps = 1 823 substeps = 20 824 current = 0 825 target samples = 1.2800000000e+05 826 walkers/mpi = 16 827 828 stepsbetweensamples = 1 829<parameter name="blocks" condition="int">250</parameter> 830<parameter name="check_properties" condition="int">100</parameter> 831<parameter name="checkproperties" condition="int">100</parameter> 832<parameter name="current" condition="int">0</parameter> 833<parameter name="dmcwalkersperthread" condition="real">2.5000000000e+02</parameter> 834<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 835<parameter name="record_configs" condition="int">0</parameter> 836<parameter name="record_walkers" condition="int">1</parameter> 837<parameter name="recordconfigs" condition="int">0</parameter> 838<parameter name="recordwalkers" condition="int">1</parameter> 839<parameter name="rewind" condition="int">0</parameter> 840<parameter name="samples" condition="real">1.2800000000e+05</parameter> 841<parameter name="samplesperthread" condition="real">2.5000000000e+02</parameter> 842<parameter name="steps" condition="int">1</parameter> 843<parameter name="stepsbetweensamples" condition="int">1</parameter> 844<parameter name="store_configs" condition="int">0</parameter> 845<parameter name="storeconfigs" condition="int">0</parameter> 846<parameter name="sub_steps" condition="int">20</parameter> 847<parameter name="substeps" condition="int">20</parameter> 848<parameter name="tau" condition="au">5.0000000000e-01</parameter> 849<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 850<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 851<parameter name="use_drift" condition="string">yes</parameter> 852<parameter name="usedrift" condition="string">yes</parameter> 853<parameter name="walkers" condition="int">16</parameter> 854<parameter name="warmup_steps" condition="int">25</parameter> 855<parameter name="warmupsteps" condition="int">25</parameter> 856 DumpConfig==false Nothing (configurations, state) will be saved. 857 Walker Samples are dumped every 1 steps. 858</vmc> 859 860 TraceManager::put() 1 861 traces requested : 1 862 method allows traces : 0 863 traces available : 0 864 865 EstimatorManager::add replace LocalEnergy estimator. 866 867 TraceManager::put() 1 868 traces requested : 0 869 method allows traces : 0 870 traces available : 0 871 872 EstimatorManager::add replace LocalEnergy estimator. 873<optimization-report> 874<vmc stage="main" blocks="250"> 875 Cannot make clones again. Use existing 16 clones 876 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 877 Total Sample Size =128000 878 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 879==================================================== 880 SimpleFixedNodeBranch::finalize after a VMC block 881 QMC counter = 1 882 time step = 0.5 883 reference energy = -17.2497 884 reference variance = 0.370846 885==================================================== 886 Execution time = 9.7296998588e+00 887</vmc> 888<opt stage="setup"> 889 <log> 890 Reading configurations from h5FileRoot H2O.s001 891 QMCCostFunctionOMP is created with 16 892 Loading configuration from MCWalkerConfiguration::SampleStack 893 number of walkers before load 16 894 Using Nonlocal PP in Opt: NonLocalECP 895 number of walkers after load: 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 896Using buffers for temporary storage in QMCCostFunction. 897 898Memory usage: 899Linear method (approx matrix usage: 4*N^2): 6.6355200000e-01 MB 900Deriv,HDerivRecord: 1.3824000000e+01 MB 901Buffer memory cost: MB/walker MB/total 902Orbitals only: 2.5600000000e-04 1.0240000000e+00 903Orbitals + dervs: 8.0000000000e-04 3.2000000000e+00 904Inverse: 0.0000000000e+00 0.0000000000e+00 905Determinants: 0.0000000000e+00 0.0000000000e+00 906 VMC Eavg = -1.0550309118e+01 907 VMC Evar = 2.9362307255e+02 908 Total weights = 1.2800000000e+05 909 Execution time = 3.0475816538e+00 910 </log> 911</opt> 912<opt stage="main" walkers="128000"> 913 <log> 914Iteration: 1/1 915od_largest 3.7087576307e+07 916 stabilityBase -6.0000000000e+00 917 stabilizerScale 4.6857585202e+00 918 Using XS:-6.0000000000e+00 0 0 919ERROR CostFunction-> Number of Effective Walkers is too small 1.0268633410e+00 920ERROR CostFunction-> Number of Effective Walkers is too small 1.0000002329e+00 921ERROR CostFunction-> Number of Effective Walkers is too small 1.0003298843e+00 922ERROR CostFunction-> Number of Effective Walkers is too small 1.0000042260e+00 923ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000542e+00 924ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000007e+00 925 Failed Step. Largest LM parameter change:4.2784779463e+02 926ERROR Using XS:-1.3142414798e+00 1 0 927ERROR CostFunction-> Number of Effective Walkers is too small 1.0257424597e+00 928ERROR CostFunction-> Number of Effective Walkers is too small 1.0000002002e+00 929ERROR CostFunction-> Number of Effective Walkers is too small 1.0003037887e+00 930ERROR CostFunction-> Number of Effective Walkers is too small 1.0000037352e+00 931ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000460e+00 932ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000006e+00 933 Failed Step. Largest LM parameter change:4.3190617821e+02 934ERROR Using XS:3.3715170404e+00 2 0 935 Good Step. Largest LM parameter change:1.1575047465e+00 936 OldCost: -1.6373149771e+01 NewCost: -1.6377211502e+01 Delta Cost:-4.0617317452e-03 937 Current ene: -1.7250164300e+01 938 Current var: 2.0889165802e-01 939 Current ene_urw: -1.7250615769e+01 940 Current var_urw: 2.0993533150e-01 941Setting new Parameters 942ERROR Execution time = 4.0953571970e+01 943 </log> 944 <optVariables href="H2O.s001.opt.xml"> 945uu_0 5.5587884073e-01 1 1 ON 0 946uu_1 3.9637677924e-01 1 1 ON 1 947uu_2 3.1270041624e-01 1 1 ON 2 948uu_3 2.6406441080e-01 1 1 ON 3 949uu_4 2.2325039352e-01 1 1 ON 4 950uu_5 1.8794722584e-01 1 1 ON 5 951uu_6 1.5387641261e-01 1 1 ON 6 952uu_7 1.3643386670e-01 1 1 ON 7 953uu_8 9.8693779646e-02 1 1 ON 8 954uu_9 1.4591905953e-01 1 1 ON 9 955ud_0 8.0932549015e-01 1 1 ON 10 956ud_1 4.9844454359e-01 1 1 ON 11 957ud_2 3.1798699986e-01 1 1 ON 12 958ud_3 2.4911387290e-01 1 1 ON 13 959ud_4 2.2184003137e-01 1 1 ON 14 960ud_5 1.9600450879e-01 1 1 ON 15 961ud_6 1.4821232987e-01 1 1 ON 16 962ud_7 1.0774817344e-01 1 1 ON 17 963ud_8 7.0765911675e-02 1 1 ON 18 964ud_9 8.3039742539e-02 1 1 ON 19 965eO_0 -1.7806569642e+00 1 1 ON 20 966eO_1 -1.3561431017e+00 1 1 ON 21 967eO_2 -4.0203092300e-01 1 1 ON 22 968eO_3 6.0555327828e-01 1 1 ON 23 969eO_4 1.4285404049e+00 1 1 ON 24 970eO_5 1.8412551586e+00 1 1 ON 25 971eO_6 1.9386365233e+00 1 1 ON 26 972eO_7 1.9861684899e+00 1 1 ON 27 973eO_8 1.4405356885e+00 1 1 ON 28 974eO_9 8.4264608004e-01 1 1 ON 29 975eH_0 -1.7108016785e+00 1 1 ON 30 976eH_1 -1.7096179637e+00 1 1 ON 31 977eH_2 -1.7099546424e+00 1 1 ON 32 978eH_3 -1.6857482411e+00 1 1 ON 33 979eH_4 -1.6468880465e+00 1 1 ON 34 980eH_5 -1.6135033591e+00 1 1 ON 35 981eH_6 -1.6155178942e+00 1 1 ON 36 982eH_7 -1.6036408341e+00 1 1 ON 37 983eH_8 -1.4594872251e+00 1 1 ON 38 984eH_9 -1.2046087034e+00 1 1 ON 39 985uuO_0 1.5827480390e-05 1 1 ON 40 986uuO_1 6.3232091399e-06 1 1 ON 41 987uuO_2 -1.8237931931e-05 1 1 ON 42 988uuO_3 -1.8183484057e-05 1 1 ON 43 989uuO_4 -2.4392930322e-06 1 1 ON 44 990uuO_5 7.5927109161e-06 1 1 ON 45 991uuO_6 -1.5677406950e-05 1 1 ON 46 992uuO_7 -5.3605645775e-06 1 1 ON 47 993uuO_8 -3.2012959925e-06 1 1 ON 48 994uuO_9 1.0454660822e-06 1 1 ON 49 995uuO_10 -1.6189274607e-05 1 1 ON 50 996uuO_11 1.2304400841e-05 1 1 ON 51 997uuO_12 -9.5238060430e-07 1 1 ON 52 998uuO_13 1.7533225005e-05 1 1 ON 53 999uuO_14 7.3272113120e-07 1 1 ON 54 1000uuO_15 2.6339969833e-08 1 1 ON 55 1001uuO_16 6.7905013382e-06 1 1 ON 56 1002uuO_17 1.6680674673e-05 1 1 ON 57 1003uuO_18 -7.0214097640e-06 1 1 ON 58 1004uuO_19 4.3044006246e-07 1 1 ON 59 1005uuO_20 -7.8882511798e-06 1 1 ON 60 1006uuO_21 5.2607011234e-07 1 1 ON 61 1007uuO_22 2.3395075256e-09 1 1 ON 62 1008uuO_23 3.7049689380e-06 1 1 ON 63 1009uuO_24 -2.8359369710e-07 1 1 ON 64 1010uuO_25 1.1172100285e-08 1 1 ON 65 1011udO_0 1.3769217393e-06 1 1 ON 66 1012udO_1 1.4777820028e-05 1 1 ON 67 1013udO_2 8.7598441262e-06 1 1 ON 68 1014udO_3 -9.6827166336e-06 1 1 ON 69 1015udO_4 -4.6826696016e-06 1 1 ON 70 1016udO_5 7.5798734279e-06 1 1 ON 71 1017udO_6 1.7254479463e-05 1 1 ON 72 1018udO_7 1.9028959636e-05 1 1 ON 73 1019udO_8 8.8560107540e-06 1 1 ON 74 1020udO_9 -7.5614750669e-06 1 1 ON 75 1021udO_10 -7.8972308639e-06 1 1 ON 76 1022udO_11 -1.2154768377e-05 1 1 ON 77 1023udO_12 -2.9280242759e-06 1 1 ON 78 1024udO_13 -8.6046315321e-06 1 1 ON 79 1025udO_14 2.1264479530e-06 1 1 ON 80 1026udO_15 5.6604058626e-08 1 1 ON 81 1027udO_16 2.6692080015e-05 1 1 ON 82 1028udO_17 -1.4074449102e-05 1 1 ON 83 1029udO_18 1.0492058943e-05 1 1 ON 84 1030udO_19 8.0031135458e-07 1 1 ON 85 1031udO_20 1.1774055459e-06 1 1 ON 86 1032udO_21 -1.8959664391e-06 1 1 ON 87 1033udO_22 7.1006933852e-08 1 1 ON 88 1034udO_23 1.0853024658e-06 1 1 ON 89 1035udO_24 1.7012606426e-07 1 1 ON 90 1036udO_25 -2.3362395673e-08 1 1 ON 91 1037uuH_0 3.1232315747e-06 1 1 ON 92 1038uuH_1 1.8568357914e-05 1 1 ON 93 1039uuH_2 6.0823205131e-08 1 1 ON 94 1040uuH_3 -8.0091205925e-06 1 1 ON 95 1041uuH_4 -1.3819057469e-06 1 1 ON 96 1042uuH_5 -1.4820918976e-06 1 1 ON 97 1043uuH_6 3.3311030114e-05 1 1 ON 98 1044uuH_7 -3.0763353095e-05 1 1 ON 99 1045uuH_8 -5.4371855512e-06 1 1 ON 100 1046uuH_9 -2.1052693175e-05 1 1 ON 101 1047uuH_10 -7.8757869732e-06 1 1 ON 102 1048uuH_11 1.7016418066e-05 1 1 ON 103 1049uuH_12 3.8172644457e-07 1 1 ON 104 1050uuH_13 8.5851487138e-06 1 1 ON 105 1051uuH_14 -3.0935064620e-06 1 1 ON 106 1052uuH_15 2.6253488754e-07 1 1 ON 107 1053uuH_16 2.7529878594e-05 1 1 ON 108 1054uuH_17 1.4783433869e-06 1 1 ON 109 1055uuH_18 -1.0907654722e-05 1 1 ON 110 1056uuH_19 8.6692895672e-07 1 1 ON 111 1057uuH_20 -8.0434770261e-06 1 1 ON 112 1058uuH_21 2.5902569027e-06 1 1 ON 113 1059uuH_22 -3.7365235010e-07 1 1 ON 114 1060uuH_23 2.2478510176e-06 1 1 ON 115 1061uuH_24 -6.7079042301e-07 1 1 ON 116 1062uuH_25 1.1898266831e-07 1 1 ON 117 1063udH_0 2.4458405577e-06 1 1 ON 118 1064udH_1 -2.1838000393e-05 1 1 ON 119 1065udH_2 -4.5594714482e-06 1 1 ON 120 1066udH_3 2.8863510126e-06 1 1 ON 121 1067udH_4 -6.6155104895e-08 1 1 ON 122 1068udH_5 1.5218298823e-06 1 1 ON 123 1069udH_6 -3.0299831235e-05 1 1 ON 124 1070udH_7 2.1406539150e-05 1 1 ON 125 1071udH_8 2.0403339982e-06 1 1 ON 126 1072udH_9 1.4554805772e-05 1 1 ON 127 1073udH_10 2.0021607773e-06 1 1 ON 128 1074udH_11 -1.3267984385e-05 1 1 ON 129 1075udH_12 5.7041820786e-07 1 1 ON 130 1076udH_13 -3.8712044214e-06 1 1 ON 131 1077udH_14 1.2138327352e-06 1 1 ON 132 1078udH_15 -1.7935507221e-07 1 1 ON 133 1079udH_16 3.7499770701e-06 1 1 ON 134 1080udH_17 -8.0819712397e-06 1 1 ON 135 1081udH_18 1.2904817457e-05 1 1 ON 136 1082udH_19 -1.8831128456e-06 1 1 ON 137 1083udH_20 -1.8778619147e-06 1 1 ON 138 1084udH_21 -1.7005749995e-06 1 1 ON 139 1085udH_22 3.4781955515e-07 1 1 ON 140 1086udH_23 1.0505091387e-06 1 1 ON 141 1087udH_24 1.7899751288e-07 1 1 ON 142 1088udH_25 -5.0135571325e-08 1 1 ON 143 1089 </optVariables> 1090 Restore the number of walkers to 16, removing 234 walkers. 1091</opt> 1092</optimization-report> 1093 QMC Execution time = 4.1034455459e+01 secs 1094 Reusing QMCFixedSampleLinearOptimize 1095 Using QMCCostFunctionOMP::QMCCostFunctionOMP 1096 1097========================================================= 1098 Start QMCFixedSampleLinearOptimize 1099 File Root H2O.s002 append = no 1100========================================================= 1101 Skip QMCDriver::putQMCInfo 1102 Resetting Properties of the walkers 1 x 14 1103 1104========================================================= 1105 Start VMCSingleOMP 1106 File Root H2O.s002 append = no 1107========================================================= 1108Using existing walkers 1109 Resetting Properties of the walkers 1 x 14 1110 1111<vmc function="put"> 1112 qmc_counter=2 my_counter=2 1113 time step = 5.0000000000e-01 1114 blocks = 250 1115 steps = 1 1116 substeps = 20 1117 current = 0 1118 target samples = 1.2800000000e+05 1119 walkers/mpi = 16 1120 1121 stepsbetweensamples = 1 1122<parameter name="blocks" condition="int">250</parameter> 1123<parameter name="check_properties" condition="int">100</parameter> 1124<parameter name="checkproperties" condition="int">100</parameter> 1125<parameter name="current" condition="int">0</parameter> 1126<parameter name="dmcwalkersperthread" condition="real">2.5000000000e+02</parameter> 1127<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 1128<parameter name="record_configs" condition="int">0</parameter> 1129<parameter name="record_walkers" condition="int">1</parameter> 1130<parameter name="recordconfigs" condition="int">0</parameter> 1131<parameter name="recordwalkers" condition="int">1</parameter> 1132<parameter name="rewind" condition="int">0</parameter> 1133<parameter name="samples" condition="real">1.2800000000e+05</parameter> 1134<parameter name="samplesperthread" condition="real">2.5000000000e+02</parameter> 1135<parameter name="steps" condition="int">1</parameter> 1136<parameter name="stepsbetweensamples" condition="int">1</parameter> 1137<parameter name="store_configs" condition="int">0</parameter> 1138<parameter name="storeconfigs" condition="int">0</parameter> 1139<parameter name="sub_steps" condition="int">20</parameter> 1140<parameter name="substeps" condition="int">20</parameter> 1141<parameter name="tau" condition="au">5.0000000000e-01</parameter> 1142<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 1143<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 1144<parameter name="use_drift" condition="string">yes</parameter> 1145<parameter name="usedrift" condition="string">yes</parameter> 1146<parameter name="walkers" condition="int">16</parameter> 1147<parameter name="warmup_steps" condition="int">25</parameter> 1148<parameter name="warmupsteps" condition="int">25</parameter> 1149 DumpConfig==false Nothing (configurations, state) will be saved. 1150 Walker Samples are dumped every 1 steps. 1151</vmc> 1152 1153 TraceManager::put() 1 1154 traces requested : 1 1155 method allows traces : 0 1156 traces available : 0 1157 1158 EstimatorManager::add replace LocalEnergy estimator. 1159 1160 TraceManager::put() 1 1161 traces requested : 0 1162 method allows traces : 0 1163 traces available : 0 1164 1165 EstimatorManager::add replace LocalEnergy estimator. 1166<optimization-report> 1167<vmc stage="main" blocks="250"> 1168 Cannot make clones again. Use existing 16 clones 1169 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1170 Total Sample Size =128000 1171 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1172==================================================== 1173 SimpleFixedNodeBranch::finalize after a VMC block 1174 QMC counter = 2 1175 time step = 0.5 1176 reference energy = -17.2466 1177 reference variance = 0.400356 1178==================================================== 1179 Execution time = 9.7408562788e+00 1180</vmc> 1181<opt stage="setup"> 1182 <log> 1183 Reading configurations from h5FileRoot H2O.s002 1184 QMCCostFunctionOMP is created with 16 1185 Loading configuration from MCWalkerConfiguration::SampleStack 1186 number of walkers before load 16 1187 Using Nonlocal PP in Opt: NonLocalECP 1188 number of walkers after load: 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 1189Using buffers for temporary storage in QMCCostFunction. 1190 1191Memory usage: 1192Linear method (approx matrix usage: 4*N^2): 6.6355200000e-01 MB 1193Deriv,HDerivRecord: 1.3824000000e+01 MB 1194Buffer memory cost: MB/walker MB/total 1195Orbitals only: 2.5600000000e-04 1.0240000000e+00 1196Orbitals + dervs: 8.0000000000e-04 3.2000000000e+00 1197Inverse: 0.0000000000e+00 0.0000000000e+00 1198Determinants: 0.0000000000e+00 0.0000000000e+00 1199 VMC Eavg = -6.6765881430e+00 1200 VMC Evar = 6.5461419166e+02 1201 Total weights = 1.2800000000e+05 1202 Execution time = 3.0432099487e+00 1203 </log> 1204</opt> 1205<opt stage="main" walkers="128000"> 1206 <log> 1207Iteration: 1/1 1208od_largest 3.4845001652e+07 1209 stabilityBase -6.0000000000e+00 1210 stabilizerScale 4.6857585202e+00 1211 Using XS:-6.0000000000e+00 0 0 1212 Good Step. Largest LM parameter change:2.4585943876e+00 1213 OldCost: -1.6376813037e+01 NewCost: -1.6377830143e+01 Delta Cost:-1.0171067494e-03 1214 Current ene: -1.7250705313e+01 1215 Current var: 2.0679808595e-01 1216 Current ene_urw: -1.7250417216e+01 1217 Current var_urw: 2.0634969275e-01 1218Setting new Parameters 1219ERROR Execution time = 3.0953550940e+01 1220 </log> 1221 <optVariables href="H2O.s002.opt.xml"> 1222uu_0 5.1832939580e-01 1 1 ON 0 1223uu_1 3.6689649092e-01 1 1 ON 1 1224uu_2 2.6730726268e-01 1 1 ON 2 1225uu_3 1.9817749445e-01 1 1 ON 3 1226uu_4 1.4281647525e-01 1 1 ON 4 1227uu_5 9.8533428552e-02 1 1 ON 5 1228uu_6 6.8872658860e-02 1 1 ON 6 1229uu_7 4.2156385832e-02 1 1 ON 7 1230uu_8 2.0334862565e-02 1 1 ON 8 1231uu_9 -1.1975183836e-03 1 1 ON 9 1232ud_0 7.6355871431e-01 1 1 ON 10 1233ud_1 4.4474902906e-01 1 1 ON 11 1234ud_2 2.5709756571e-01 1 1 ON 12 1235ud_3 1.6698958194e-01 1 1 ON 13 1236ud_4 1.2716161727e-01 1 1 ON 14 1237ud_5 9.7183914633e-02 1 1 ON 15 1238ud_6 5.4038218003e-02 1 1 ON 16 1239ud_7 -3.6781849821e-05 1 1 ON 17 1240ud_8 -2.6621894535e-02 1 1 ON 18 1241ud_9 -3.9733834964e-02 1 1 ON 19 1242eO_0 -4.2392513518e+00 1 1 ON 20 1243eO_1 -3.8053465155e+00 1 1 ON 21 1244eO_2 -2.7202156134e+00 1 1 ON 22 1245eO_3 -1.4182498121e+00 1 1 ON 23 1246eO_4 -2.5714958708e-01 1 1 ON 24 1247eO_5 4.7053781566e-01 1 1 ON 25 1248eO_6 6.2549745314e-01 1 1 ON 26 1249eO_7 7.4308553269e-01 1 1 ON 27 1250eO_8 3.7172456199e-01 1 1 ON 28 1251eO_9 -2.0264583018e-01 1 1 ON 29 1252eH_0 -1.0696946612e-01 1 1 ON 30 1253eH_1 -9.9375349286e-02 1 1 ON 31 1254eH_2 -9.8226846339e-02 1 1 ON 32 1255eH_3 -7.9347413155e-02 1 1 ON 33 1256eH_4 -5.2866776163e-02 1 1 ON 34 1257eH_5 -3.1582315817e-02 1 1 ON 35 1258eH_6 -5.7166789278e-02 1 1 ON 36 1259eH_7 -3.8006550130e-02 1 1 ON 37 1260eH_8 2.2849342350e-02 1 1 ON 38 1261eH_9 3.0165050936e-01 1 1 ON 39 1262uuO_0 9.8637348045e-06 1 1 ON 40 1263uuO_1 9.1137779865e-06 1 1 ON 41 1264uuO_2 -5.0493365607e-06 1 1 ON 42 1265uuO_3 -1.3252323252e-05 1 1 ON 43 1266uuO_4 -2.9574956685e-06 1 1 ON 44 1267uuO_5 1.0432126637e-05 1 1 ON 45 1268uuO_6 -2.4581273232e-06 1 1 ON 46 1269uuO_7 -2.5911166868e-06 1 1 ON 47 1270uuO_8 5.9278487139e-06 1 1 ON 48 1271uuO_9 -5.5147025929e-06 1 1 ON 49 1272uuO_10 -1.1230772448e-05 1 1 ON 50 1273uuO_11 1.7298760837e-06 1 1 ON 51 1274uuO_12 -2.7811760145e-06 1 1 ON 52 1275uuO_13 1.3600845302e-05 1 1 ON 53 1276uuO_14 1.8244705180e-06 1 1 ON 54 1277uuO_15 1.3450868681e-07 1 1 ON 55 1278uuO_16 1.7484333845e-05 1 1 ON 56 1279uuO_17 1.0003275359e-05 1 1 ON 57 1280uuO_18 -1.6850925059e-06 1 1 ON 58 1281uuO_19 1.0757027199e-06 1 1 ON 59 1282uuO_20 -8.1214837575e-06 1 1 ON 60 1283uuO_21 1.3916652739e-07 1 1 ON 61 1284uuO_22 -9.1988055871e-08 1 1 ON 62 1285uuO_23 3.6196415858e-06 1 1 ON 63 1286uuO_24 -2.7470134566e-07 1 1 ON 64 1287uuO_25 2.9712662989e-08 1 1 ON 65 1288udO_0 -1.2258946504e-06 1 1 ON 66 1289udO_1 2.3000861936e-05 1 1 ON 67 1290udO_2 2.1224806999e-05 1 1 ON 68 1291udO_3 -1.0667842782e-05 1 1 ON 69 1292udO_4 -5.1943332437e-06 1 1 ON 70 1293udO_5 9.9528573558e-06 1 1 ON 71 1294udO_6 3.6353779372e-05 1 1 ON 72 1295udO_7 7.2747275468e-08 1 1 ON 73 1296udO_8 1.9003528777e-05 1 1 ON 74 1297udO_9 -1.8394388314e-05 1 1 ON 75 1298udO_10 -5.7133602171e-06 1 1 ON 76 1299udO_11 -1.2457265925e-05 1 1 ON 77 1300udO_12 -5.8000410262e-06 1 1 ON 78 1301udO_13 2.3410857319e-06 1 1 ON 79 1302udO_14 3.4147763348e-06 1 1 ON 80 1303udO_15 2.4499696940e-07 1 1 ON 81 1304udO_16 3.1498601772e-05 1 1 ON 82 1305udO_17 -4.8686112981e-06 1 1 ON 83 1306udO_18 5.7514792771e-06 1 1 ON 84 1307udO_19 2.8497951739e-06 1 1 ON 85 1308udO_20 -4.5948002255e-06 1 1 ON 86 1309udO_21 -8.6845223460e-07 1 1 ON 87 1310udO_22 -2.8737419249e-07 1 1 ON 88 1311udO_23 2.9311930323e-06 1 1 ON 89 1312udO_24 -2.2949754874e-07 1 1 ON 90 1313udO_25 6.8663421661e-08 1 1 ON 91 1314uuH_0 5.9011321230e-06 1 1 ON 92 1315uuH_1 8.3104828653e-06 1 1 ON 93 1316uuH_2 -3.4094004555e-07 1 1 ON 94 1317uuH_3 -3.5007843413e-06 1 1 ON 95 1318uuH_4 2.0846014723e-07 1 1 ON 96 1319uuH_5 -5.4972051777e-07 1 1 ON 97 1320uuH_6 9.5982319584e-06 1 1 ON 98 1321uuH_7 -3.2405192097e-06 1 1 ON 99 1322uuH_8 -1.5406755022e-06 1 1 ON 100 1323uuH_9 -1.4899266366e-05 1 1 ON 101 1324uuH_10 -1.1078693773e-06 1 1 ON 102 1325uuH_11 -1.0376940527e-06 1 1 ON 103 1326uuH_12 1.5038093677e-06 1 1 ON 104 1327uuH_13 4.3702394606e-06 1 1 ON 105 1328uuH_14 -1.5031753689e-06 1 1 ON 106 1329uuH_15 3.3289141093e-09 1 1 ON 107 1330uuH_16 2.1915263705e-05 1 1 ON 108 1331uuH_17 -5.3881994901e-06 1 1 ON 109 1332uuH_18 2.7755815084e-06 1 1 ON 110 1333uuH_19 -1.2218434720e-06 1 1 ON 111 1334uuH_20 -5.3892753912e-06 1 1 ON 112 1335uuH_21 3.8595781206e-07 1 1 ON 113 1336uuH_22 6.2720218119e-08 1 1 ON 114 1337uuH_23 1.3477780058e-06 1 1 ON 115 1338uuH_24 -1.7561152137e-07 1 1 ON 116 1339uuH_25 1.3178908089e-08 1 1 ON 117 1340udH_0 3.0182773384e-07 1 1 ON 118 1341udH_1 -1.9254855700e-05 1 1 ON 119 1342udH_2 -2.1332498746e-06 1 1 ON 120 1343udH_3 1.3390912562e-06 1 1 ON 121 1344udH_4 -5.5477526099e-07 1 1 ON 122 1345udH_5 1.5523641392e-06 1 1 ON 123 1346udH_6 -2.0307437541e-05 1 1 ON 124 1347udH_7 5.0511894051e-06 1 1 ON 125 1348udH_8 1.5408065566e-06 1 1 ON 126 1349udH_9 1.1319597727e-05 1 1 ON 127 1350udH_10 2.2152955156e-07 1 1 ON 128 1351udH_11 -3.0775474123e-06 1 1 ON 129 1352udH_12 -6.0668684878e-07 1 1 ON 130 1353udH_13 1.0113029151e-06 1 1 ON 131 1354udH_14 8.1636367957e-07 1 1 ON 132 1355udH_15 -1.2584870844e-08 1 1 ON 133 1356udH_16 -1.4141031367e-08 1 1 ON 134 1357udH_17 2.9009101889e-07 1 1 ON 135 1358udH_18 2.6575811110e-06 1 1 ON 136 1359udH_19 -1.3539229410e-08 1 1 ON 137 1360udH_20 -2.7507587210e-06 1 1 ON 138 1361udH_21 -3.0560134913e-07 1 1 ON 139 1362udH_22 1.6105663397e-08 1 1 ON 140 1363udH_23 1.2140745674e-06 1 1 ON 141 1364udH_24 -7.1058566171e-08 1 1 ON 142 1365udH_25 1.4011333076e-08 1 1 ON 143 1366 </optVariables> 1367 Restore the number of walkers to 16, removing 234 walkers. 1368</opt> 1369</optimization-report> 1370 QMC Execution time = 3.1031663204e+01 secs 1371 Reusing QMCFixedSampleLinearOptimize 1372 Using QMCCostFunctionOMP::QMCCostFunctionOMP 1373 1374========================================================= 1375 Start QMCFixedSampleLinearOptimize 1376 File Root H2O.s003 append = no 1377========================================================= 1378 Skip QMCDriver::putQMCInfo 1379 Resetting Properties of the walkers 1 x 14 1380 1381========================================================= 1382 Start VMCSingleOMP 1383 File Root H2O.s003 append = no 1384========================================================= 1385Using existing walkers 1386 Resetting Properties of the walkers 1 x 14 1387 1388<vmc function="put"> 1389 qmc_counter=3 my_counter=3 1390 time step = 5.0000000000e-01 1391 blocks = 250 1392 steps = 1 1393 substeps = 20 1394 current = 0 1395 target samples = 1.2800000000e+05 1396 walkers/mpi = 16 1397 1398 stepsbetweensamples = 1 1399<parameter name="blocks" condition="int">250</parameter> 1400<parameter name="check_properties" condition="int">100</parameter> 1401<parameter name="checkproperties" condition="int">100</parameter> 1402<parameter name="current" condition="int">0</parameter> 1403<parameter name="dmcwalkersperthread" condition="real">2.5000000000e+02</parameter> 1404<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 1405<parameter name="record_configs" condition="int">0</parameter> 1406<parameter name="record_walkers" condition="int">1</parameter> 1407<parameter name="recordconfigs" condition="int">0</parameter> 1408<parameter name="recordwalkers" condition="int">1</parameter> 1409<parameter name="rewind" condition="int">0</parameter> 1410<parameter name="samples" condition="real">1.2800000000e+05</parameter> 1411<parameter name="samplesperthread" condition="real">2.5000000000e+02</parameter> 1412<parameter name="steps" condition="int">1</parameter> 1413<parameter name="stepsbetweensamples" condition="int">1</parameter> 1414<parameter name="store_configs" condition="int">0</parameter> 1415<parameter name="storeconfigs" condition="int">0</parameter> 1416<parameter name="sub_steps" condition="int">20</parameter> 1417<parameter name="substeps" condition="int">20</parameter> 1418<parameter name="tau" condition="au">5.0000000000e-01</parameter> 1419<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 1420<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 1421<parameter name="use_drift" condition="string">yes</parameter> 1422<parameter name="usedrift" condition="string">yes</parameter> 1423<parameter name="walkers" condition="int">16</parameter> 1424<parameter name="warmup_steps" condition="int">25</parameter> 1425<parameter name="warmupsteps" condition="int">25</parameter> 1426 DumpConfig==false Nothing (configurations, state) will be saved. 1427 Walker Samples are dumped every 1 steps. 1428</vmc> 1429 1430 TraceManager::put() 1 1431 traces requested : 1 1432 method allows traces : 0 1433 traces available : 0 1434 1435 EstimatorManager::add replace LocalEnergy estimator. 1436 1437 TraceManager::put() 1 1438 traces requested : 0 1439 method allows traces : 0 1440 traces available : 0 1441 1442 EstimatorManager::add replace LocalEnergy estimator. 1443<optimization-report> 1444<vmc stage="main" blocks="250"> 1445 Cannot make clones again. Use existing 16 clones 1446 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1447 Total Sample Size =128000 1448 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1449==================================================== 1450 SimpleFixedNodeBranch::finalize after a VMC block 1451 QMC counter = 3 1452 time step = 0.5 1453 reference energy = -17.241 1454 reference variance = 0.524795 1455==================================================== 1456 Execution time = 9.7142692763e+00 1457</vmc> 1458<opt stage="setup"> 1459 <log> 1460 Reading configurations from h5FileRoot H2O.s003 1461 QMCCostFunctionOMP is created with 16 1462 Loading configuration from MCWalkerConfiguration::SampleStack 1463 number of walkers before load 16 1464 Using Nonlocal PP in Opt: NonLocalECP 1465 number of walkers after load: 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 1466Using buffers for temporary storage in QMCCostFunction. 1467 1468Memory usage: 1469Linear method (approx matrix usage: 4*N^2): 6.6355200000e-01 MB 1470Deriv,HDerivRecord: 1.3824000000e+01 MB 1471Buffer memory cost: MB/walker MB/total 1472Orbitals only: 2.5600000000e-04 1.0240000000e+00 1473Orbitals + dervs: 8.0000000000e-04 3.2000000000e+00 1474Inverse: 0.0000000000e+00 0.0000000000e+00 1475Determinants: 0.0000000000e+00 0.0000000000e+00 1476 VMC Eavg = 5.6773619395e+00 1477 VMC Evar = 3.5895007194e+03 1478 Total weights = 1.2800000000e+05 1479 Execution time = 3.0434862313e+00 1480 </log> 1481</opt> 1482<opt stage="main" walkers="128000"> 1483 <log> 1484Iteration: 1/1 1485od_largest 3.1908801379e+07 1486 stabilityBase -6.0000000000e+00 1487 stabilizerScale 4.6857585202e+00 1488 Using XS:-6.0000000000e+00 0 0 1489 Good Step. Largest LM parameter change:6.9592868683e-01 1490 OldCost: -1.6378538692e+01 NewCost: -1.6378649080e+01 Delta Cost:-1.1038725133e-04 1491 Current ene: -1.7252126041e+01 1492 Current var: 2.1741318680e-01 1493 Current ene_urw: -1.7252033994e+01 1494 Current var_urw: 2.1690094183e-01 1495Setting new Parameters 1496ERROR Execution time = 3.1005057777e+01 1497 </log> 1498 <optVariables href="H2O.s003.opt.xml"> 1499uu_0 5.4123832397e-01 1 1 ON 0 1500uu_1 3.9020921124e-01 1 1 ON 1 1501uu_2 2.9307759405e-01 1 1 ON 2 1502uu_3 2.2628403783e-01 1 1 ON 3 1503uu_4 1.7234855731e-01 1 1 ON 4 1504uu_5 1.2702815398e-01 1 1 ON 5 1505uu_6 9.7621738157e-02 1 1 ON 6 1506uu_7 7.5727985763e-02 1 1 ON 7 1507uu_8 6.7182040322e-02 1 1 ON 8 1508uu_9 3.0169061638e-02 1 1 ON 9 1509ud_0 8.1559746697e-01 1 1 ON 10 1510ud_1 4.9658101453e-01 1 1 ON 11 1511ud_2 3.0924294196e-01 1 1 ON 12 1512ud_3 2.1557880493e-01 1 1 ON 13 1513ud_4 1.7135948508e-01 1 1 ON 14 1514ud_5 1.3559741327e-01 1 1 ON 15 1515ud_6 9.1324319862e-02 1 1 ON 16 1516ud_7 3.4071766484e-02 1 1 ON 17 1517ud_8 -1.6533810043e-03 1 1 ON 18 1518ud_9 -2.0894848361e-02 1 1 ON 19 1519eO_0 -3.8982030153e+00 1 1 ON 20 1520eO_1 -3.4592167443e+00 1 1 ON 21 1521eO_2 -2.3528445604e+00 1 1 ON 22 1522eO_3 -9.9927338656e-01 1 1 ON 23 1523eO_4 2.1418792321e-01 1 1 ON 24 1524eO_5 9.6821519654e-01 1 1 ON 25 1525eO_6 1.0443938296e+00 1 1 ON 26 1526eO_7 1.0308482353e+00 1 1 ON 27 1527eO_8 4.0536351164e-01 1 1 ON 28 1528eO_9 -1.7711728866e-01 1 1 ON 29 1529eH_0 -7.7981015700e-01 1 1 ON 30 1530eH_1 -7.8873762242e-01 1 1 ON 31 1531eH_2 -7.9415553317e-01 1 1 ON 32 1532eH_3 -7.6955929503e-01 1 1 ON 33 1533eH_4 -7.3598300572e-01 1 1 ON 34 1534eH_5 -7.1400987612e-01 1 1 ON 35 1535eH_6 -7.1098002752e-01 1 1 ON 36 1536eH_7 -6.5631356362e-01 1 1 ON 37 1537eH_8 -4.7782187306e-01 1 1 ON 38 1538eH_9 -8.5450670262e-02 1 1 ON 39 1539uuO_0 8.8317479142e-06 1 1 ON 40 1540uuO_1 6.7170170105e-06 1 1 ON 41 1541uuO_2 -6.1629468978e-06 1 1 ON 42 1542uuO_3 -1.0599940955e-05 1 1 ON 43 1543uuO_4 -2.2699437973e-06 1 1 ON 44 1544uuO_5 1.1062848581e-05 1 1 ON 45 1545uuO_6 -5.1446684463e-06 1 1 ON 46 1546uuO_7 -9.5203521897e-07 1 1 ON 47 1547uuO_8 2.7044916733e-06 1 1 ON 48 1548uuO_9 -2.3295983181e-06 1 1 ON 49 1549uuO_10 -9.7752450799e-06 1 1 ON 50 1550uuO_11 2.4204309353e-06 1 1 ON 51 1551uuO_12 -1.7427629093e-06 1 1 ON 52 1552uuO_13 9.8410029614e-06 1 1 ON 53 1553uuO_14 9.3635485080e-07 1 1 ON 54 1554uuO_15 1.1497063122e-07 1 1 ON 55 1555uuO_16 1.4901102545e-05 1 1 ON 56 1556uuO_17 5.9035784547e-06 1 1 ON 57 1557uuO_18 -8.0602307637e-07 1 1 ON 58 1558uuO_19 5.9865468634e-07 1 1 ON 59 1559uuO_20 -5.8601603207e-06 1 1 ON 60 1560uuO_21 -3.1196210063e-08 1 1 ON 61 1561uuO_22 -2.6515388718e-08 1 1 ON 62 1562uuO_23 3.0959249853e-06 1 1 ON 63 1563uuO_24 -1.3930084009e-07 1 1 ON 64 1564uuO_25 3.3270535910e-09 1 1 ON 65 1565udO_0 -2.7872262810e-06 1 1 ON 66 1566udO_1 2.2421203739e-05 1 1 ON 67 1567udO_2 2.3704042948e-05 1 1 ON 68 1568udO_3 -8.8544755320e-06 1 1 ON 69 1569udO_4 -4.6740816665e-06 1 1 ON 70 1570udO_5 1.0304499754e-05 1 1 ON 71 1571udO_6 3.6581750678e-05 1 1 ON 72 1572udO_7 2.9711874614e-07 1 1 ON 73 1573udO_8 2.0265543752e-05 1 1 ON 74 1574udO_9 -1.6794887379e-05 1 1 ON 75 1575udO_10 -3.1340447265e-06 1 1 ON 76 1576udO_11 -1.6141313410e-05 1 1 ON 77 1577udO_12 -5.6383837058e-06 1 1 ON 78 1578udO_13 -4.3989675583e-07 1 1 ON 79 1579udO_14 3.2375466895e-06 1 1 ON 80 1580udO_15 2.5385012459e-07 1 1 ON 81 1581udO_16 3.0424287349e-05 1 1 ON 82 1582udO_17 -9.6281483401e-06 1 1 ON 83 1583udO_18 1.0544743492e-05 1 1 ON 84 1584udO_19 2.1862574517e-06 1 1 ON 85 1585udO_20 -3.0989202952e-06 1 1 ON 86 1586udO_21 -1.6126721211e-06 1 1 ON 87 1587udO_22 -1.3815380975e-07 1 1 ON 88 1588udO_23 2.2765568924e-06 1 1 ON 89 1589udO_24 -2.2742236764e-08 1 1 ON 90 1590udO_25 2.2391268596e-08 1 1 ON 91 1591uuH_0 5.1598900656e-06 1 1 ON 92 1592uuH_1 1.2407992734e-05 1 1 ON 93 1593uuH_2 2.0546647763e-06 1 1 ON 94 1594uuH_3 -4.3442465303e-06 1 1 ON 95 1595uuH_4 -6.3682176492e-08 1 1 ON 96 1596uuH_5 -7.4346928516e-07 1 1 ON 97 1597uuH_6 1.6346946455e-05 1 1 ON 98 1598uuH_7 -6.8030711657e-06 1 1 ON 99 1599uuH_8 1.1021398740e-07 1 1 ON 100 1600uuH_9 -1.7809807194e-05 1 1 ON 101 1601uuH_10 -1.3554574088e-06 1 1 ON 102 1602uuH_11 -1.9557089983e-06 1 1 ON 103 1603uuH_12 1.2678620827e-06 1 1 ON 104 1604uuH_13 5.0293537937e-06 1 1 ON 105 1605uuH_14 -1.6449032799e-06 1 1 ON 106 1606uuH_15 4.0261585672e-08 1 1 ON 107 1607uuH_16 2.5263166221e-05 1 1 ON 108 1608uuH_17 -7.0233884212e-06 1 1 ON 109 1609uuH_18 4.6317206134e-06 1 1 ON 110 1610uuH_19 -1.4089436377e-06 1 1 ON 111 1611uuH_20 -6.1239631767e-06 1 1 ON 112 1612uuH_21 2.0696921803e-07 1 1 ON 113 1613uuH_22 9.6925560150e-08 1 1 ON 114 1614uuH_23 1.6212689006e-06 1 1 ON 115 1615uuH_24 -1.7379805447e-07 1 1 ON 116 1616uuH_25 9.1456201698e-09 1 1 ON 117 1617udH_0 -4.0397157780e-07 1 1 ON 118 1618udH_1 -1.8747075861e-05 1 1 ON 119 1619udH_2 -3.5050563900e-07 1 1 ON 120 1620udH_3 1.8096196151e-06 1 1 ON 121 1621udH_4 -7.2903958502e-07 1 1 ON 122 1622udH_5 1.3371047426e-06 1 1 ON 123 1623udH_6 -1.8456169484e-05 1 1 ON 124 1624udH_7 6.1808585512e-06 1 1 ON 125 1625udH_8 3.0954331973e-06 1 1 ON 126 1626udH_9 1.0239388859e-05 1 1 ON 127 1627udH_10 8.6981610236e-07 1 1 ON 128 1628udH_11 -5.7404747171e-06 1 1 ON 129 1629udH_12 -7.7082612479e-07 1 1 ON 130 1630udH_13 5.3654894377e-07 1 1 ON 131 1631udH_14 1.0123403932e-06 1 1 ON 132 1632udH_15 -1.8076628876e-08 1 1 ON 133 1633udH_16 2.6529844183e-06 1 1 ON 134 1634udH_17 -1.7614104185e-06 1 1 ON 135 1635udH_18 5.3574592706e-06 1 1 ON 136 1636udH_19 -2.7288395881e-07 1 1 ON 137 1637udH_20 -3.2483711206e-06 1 1 ON 138 1638udH_21 -7.0674004419e-07 1 1 ON 139 1639udH_22 8.6478408234e-08 1 1 ON 140 1640udH_23 1.4041141230e-06 1 1 ON 141 1641udH_24 1.4687705703e-09 1 1 ON 142 1642udH_25 -4.0372795296e-09 1 1 ON 143 1643 </optVariables> 1644 Restore the number of walkers to 16, removing 234 walkers. 1645</opt> 1646</optimization-report> 1647 QMC Execution time = 3.1082611641e+01 secs 1648 Reusing QMCFixedSampleLinearOptimize 1649 Using QMCCostFunctionOMP::QMCCostFunctionOMP 1650 1651========================================================= 1652 Start QMCFixedSampleLinearOptimize 1653 File Root H2O.s004 append = no 1654========================================================= 1655 Skip QMCDriver::putQMCInfo 1656 Resetting Properties of the walkers 1 x 14 1657 1658========================================================= 1659 Start VMCSingleOMP 1660 File Root H2O.s004 append = no 1661========================================================= 1662Using existing walkers 1663 Resetting Properties of the walkers 1 x 14 1664 1665<vmc function="put"> 1666 qmc_counter=4 my_counter=4 1667 time step = 5.0000000000e-01 1668 blocks = 250 1669 steps = 1 1670 substeps = 20 1671 current = 0 1672 target samples = 1.2800000000e+05 1673 walkers/mpi = 16 1674 1675 stepsbetweensamples = 1 1676<parameter name="blocks" condition="int">250</parameter> 1677<parameter name="check_properties" condition="int">100</parameter> 1678<parameter name="checkproperties" condition="int">100</parameter> 1679<parameter name="current" condition="int">0</parameter> 1680<parameter name="dmcwalkersperthread" condition="real">2.5000000000e+02</parameter> 1681<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 1682<parameter name="record_configs" condition="int">0</parameter> 1683<parameter name="record_walkers" condition="int">1</parameter> 1684<parameter name="recordconfigs" condition="int">0</parameter> 1685<parameter name="recordwalkers" condition="int">1</parameter> 1686<parameter name="rewind" condition="int">0</parameter> 1687<parameter name="samples" condition="real">1.2800000000e+05</parameter> 1688<parameter name="samplesperthread" condition="real">2.5000000000e+02</parameter> 1689<parameter name="steps" condition="int">1</parameter> 1690<parameter name="stepsbetweensamples" condition="int">1</parameter> 1691<parameter name="store_configs" condition="int">0</parameter> 1692<parameter name="storeconfigs" condition="int">0</parameter> 1693<parameter name="sub_steps" condition="int">20</parameter> 1694<parameter name="substeps" condition="int">20</parameter> 1695<parameter name="tau" condition="au">5.0000000000e-01</parameter> 1696<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 1697<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 1698<parameter name="use_drift" condition="string">yes</parameter> 1699<parameter name="usedrift" condition="string">yes</parameter> 1700<parameter name="walkers" condition="int">16</parameter> 1701<parameter name="warmup_steps" condition="int">25</parameter> 1702<parameter name="warmupsteps" condition="int">25</parameter> 1703 DumpConfig==false Nothing (configurations, state) will be saved. 1704 Walker Samples are dumped every 1 steps. 1705</vmc> 1706 1707 TraceManager::put() 1 1708 traces requested : 1 1709 method allows traces : 0 1710 traces available : 0 1711 1712 EstimatorManager::add replace LocalEnergy estimator. 1713 1714 TraceManager::put() 1 1715 traces requested : 0 1716 method allows traces : 0 1717 traces available : 0 1718 1719 EstimatorManager::add replace LocalEnergy estimator. 1720<optimization-report> 1721<vmc stage="main" blocks="250"> 1722 Cannot make clones again. Use existing 16 clones 1723 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1724 Total Sample Size =128000 1725 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1726==================================================== 1727 SimpleFixedNodeBranch::finalize after a VMC block 1728 QMC counter = 4 1729 time step = 0.5 1730 reference energy = -17.2548 1731 reference variance = 0.447113 1732==================================================== 1733 Execution time = 9.7136185025e+00 1734</vmc> 1735<opt stage="setup"> 1736 <log> 1737 Reading configurations from h5FileRoot H2O.s004 1738 QMCCostFunctionOMP is created with 16 1739 Loading configuration from MCWalkerConfiguration::SampleStack 1740 number of walkers before load 16 1741 Using Nonlocal PP in Opt: NonLocalECP 1742 number of walkers after load: 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 1743Using buffers for temporary storage in QMCCostFunction. 1744 1745Memory usage: 1746Linear method (approx matrix usage: 4*N^2): 6.6355200000e-01 MB 1747Deriv,HDerivRecord: 1.3824000000e+01 MB 1748Buffer memory cost: MB/walker MB/total 1749Orbitals only: 2.5600000000e-04 1.0240000000e+00 1750Orbitals + dervs: 8.0000000000e-04 3.2000000000e+00 1751Inverse: 0.0000000000e+00 0.0000000000e+00 1752Determinants: 0.0000000000e+00 0.0000000000e+00 1753 VMC Eavg = 1.0154518357e+01 1754 VMC Evar = 4.5891643662e+03 1755 Total weights = 1.2800000000e+05 1756 Execution time = 3.0351470000e+00 1757 </log> 1758</opt> 1759<opt stage="main" walkers="128000"> 1760 <log> 1761Iteration: 1/1 1762od_largest 3.3423313674e+07 1763 stabilityBase -6.0000000000e+00 1764 stabilizerScale 4.6857585202e+00 1765 Using XS:-6.0000000000e+00 0 0 1766 Good Step. Largest LM parameter change:6.6038937647e-01 1767 OldCost: -1.6378177758e+01 NewCost: -1.6378204298e+01 Delta Cost:-2.6539587701e-05 1768 Current ene: -1.7251159586e+01 1769 Current var: 2.0794617851e-01 1770 Current ene_urw: -1.7251093921e+01 1771 Current var_urw: 2.0810352224e-01 1772Setting new Parameters 1773ERROR Execution time = 3.0873524989e+01 1774 </log> 1775 <optVariables href="H2O.s004.opt.xml"> 1776uu_0 4.5133879585e-01 1 1 ON 0 1777uu_1 3.0083897688e-01 1 1 ON 1 1778uu_2 2.0243981285e-01 1 1 ON 2 1779uu_3 1.3394916621e-01 1 1 ON 3 1780uu_4 7.7773142580e-02 1 1 ON 4 1781uu_5 3.1704155504e-02 1 1 ON 5 1782uu_6 1.9625709700e-03 1 1 ON 6 1783uu_7 -2.2402786486e-02 1 1 ON 7 1784uu_8 -3.3675207750e-02 1 1 ON 8 1785uu_9 -6.5174872535e-02 1 1 ON 9 1786ud_0 8.4604064399e-01 1 1 ON 10 1787ud_1 5.2811450378e-01 1 1 ON 11 1788ud_2 3.4331581766e-01 1 1 ON 12 1789ud_3 2.5214769081e-01 1 1 ON 13 1790ud_4 2.0798872066e-01 1 1 ON 14 1791ud_5 1.7146234001e-01 1 1 ON 15 1792ud_6 1.2539379847e-01 1 1 ON 16 1793ud_7 6.7265489709e-02 1 1 ON 17 1794ud_8 2.9594340478e-02 1 1 ON 18 1795ud_9 8.9082414594e-03 1 1 ON 19 1796eO_0 -4.5268188759e+00 1 1 ON 20 1797eO_1 -4.0934029960e+00 1 1 ON 21 1798eO_2 -2.9944198063e+00 1 1 ON 22 1799eO_3 -1.6489594049e+00 1 1 ON 23 1800eO_4 -4.4563964487e-01 1 1 ON 24 1801eO_5 3.0782582008e-01 1 1 ON 25 1802eO_6 4.1264541534e-01 1 1 ON 26 1803eO_7 4.5035674565e-01 1 1 ON 27 1804eO_8 1.6795662788e-02 1 1 ON 28 1805eO_9 -3.8116866339e-01 1 1 ON 29 1806eH_0 -3.9092814317e-01 1 1 ON 30 1807eH_1 -3.9928915360e-01 1 1 ON 31 1808eH_2 -4.0271915962e-01 1 1 ON 32 1809eH_3 -3.7895344863e-01 1 1 ON 33 1810eH_4 -3.5006265660e-01 1 1 ON 34 1811eH_5 -3.3026973840e-01 1 1 ON 35 1812eH_6 -3.3293727810e-01 1 1 ON 36 1813eH_7 -2.9000092517e-01 1 1 ON 37 1814eH_8 -1.5581425874e-01 1 1 ON 38 1815eH_9 8.0211967255e-02 1 1 ON 39 1816uuO_0 8.8685687572e-06 1 1 ON 40 1817uuO_1 6.1485633017e-06 1 1 ON 41 1818uuO_2 -5.8753565682e-06 1 1 ON 42 1819uuO_3 -1.0006304491e-05 1 1 ON 43 1820uuO_4 -1.8065975701e-06 1 1 ON 44 1821uuO_5 1.0544285078e-05 1 1 ON 45 1822uuO_6 -5.1157141264e-06 1 1 ON 46 1823uuO_7 -5.9702494992e-07 1 1 ON 47 1824uuO_8 1.4244171466e-06 1 1 ON 48 1825uuO_9 -2.7846121832e-06 1 1 ON 49 1826uuO_10 -8.6964145231e-06 1 1 ON 50 1827uuO_11 1.7488265603e-06 1 1 ON 51 1828uuO_12 -8.8168089926e-07 1 1 ON 52 1829uuO_13 8.2236102610e-06 1 1 ON 53 1830uuO_14 1.2266978539e-07 1 1 ON 54 1831uuO_15 1.1274442314e-07 1 1 ON 55 1832uuO_16 1.6339513098e-05 1 1 ON 56 1833uuO_17 2.4007067576e-06 1 1 ON 57 1834uuO_18 7.7382578477e-07 1 1 ON 58 1835uuO_19 -5.3497181352e-08 1 1 ON 59 1836uuO_20 -5.4190787582e-06 1 1 ON 60 1837uuO_21 -3.3140283474e-09 1 1 ON 61 1838uuO_22 2.3961119542e-08 1 1 ON 62 1839uuO_23 2.8233529519e-06 1 1 ON 63 1840uuO_24 -1.3006809042e-07 1 1 ON 64 1841uuO_25 -1.1657006432e-09 1 1 ON 65 1842udO_0 -2.8926794709e-06 1 1 ON 66 1843udO_1 2.2987859953e-05 1 1 ON 67 1844udO_2 2.4788391770e-05 1 1 ON 68 1845udO_3 -8.9294511115e-06 1 1 ON 69 1846udO_4 -5.0295453601e-06 1 1 ON 70 1847udO_5 1.0412441566e-05 1 1 ON 71 1848udO_6 3.7672502437e-05 1 1 ON 72 1849udO_7 1.7226945215e-06 1 1 ON 73 1850udO_8 2.1726368622e-05 1 1 ON 74 1851udO_9 -1.7894233282e-05 1 1 ON 75 1852udO_10 -3.2353748451e-06 1 1 ON 76 1853udO_11 -1.7904383857e-05 1 1 ON 77 1854udO_12 -5.8456714913e-06 1 1 ON 78 1855udO_13 1.1933786190e-07 1 1 ON 79 1856udO_14 3.5265145350e-06 1 1 ON 80 1857udO_15 2.4050946781e-07 1 1 ON 81 1858udO_16 3.2130845863e-05 1 1 ON 82 1859udO_17 -9.7690862957e-06 1 1 ON 83 1860udO_18 1.1730977021e-05 1 1 ON 84 1861udO_19 2.0379102716e-06 1 1 ON 85 1862udO_20 -3.6331108078e-06 1 1 ON 86 1863udO_21 -1.7784590439e-06 1 1 ON 87 1864udO_22 -9.5377282097e-08 1 1 ON 88 1865udO_23 2.4898606824e-06 1 1 ON 89 1866udO_24 -6.3406875214e-09 1 1 ON 90 1867udO_25 1.3405897540e-08 1 1 ON 91 1868uuH_0 5.5424628233e-06 1 1 ON 92 1869uuH_1 1.3354316138e-05 1 1 ON 93 1870uuH_2 1.5388603955e-06 1 1 ON 94 1871uuH_3 -5.0718197957e-06 1 1 ON 95 1872uuH_4 -2.5696556917e-07 1 1 ON 96 1873uuH_5 -6.7362577181e-07 1 1 ON 97 1874uuH_6 1.7630229853e-05 1 1 ON 98 1875uuH_7 -7.8680155785e-06 1 1 ON 99 1876uuH_8 1.8470644203e-07 1 1 ON 100 1877uuH_9 -1.9001814203e-05 1 1 ON 101 1878uuH_10 -2.2902201309e-06 1 1 ON 102 1879uuH_11 -4.9598404313e-07 1 1 ON 103 1880uuH_12 9.7213245806e-07 1 1 ON 104 1881uuH_13 6.4334704479e-06 1 1 ON 105 1882uuH_14 -1.4158733660e-06 1 1 ON 106 1883uuH_15 4.8864747590e-08 1 1 ON 107 1884uuH_16 2.5838748823e-05 1 1 ON 108 1885uuH_17 -4.4949175108e-06 1 1 ON 109 1886uuH_18 2.4531194520e-06 1 1 ON 110 1887uuH_19 -9.5912212281e-07 1 1 ON 111 1888uuH_20 -6.8099752331e-06 1 1 ON 112 1889uuH_21 4.9255791848e-07 1 1 ON 113 1890uuH_22 1.5721614892e-08 1 1 ON 114 1891uuH_23 1.8390553802e-06 1 1 ON 115 1892uuH_24 -2.5261779530e-07 1 1 ON 116 1893uuH_25 3.1028448493e-08 1 1 ON 117 1894udH_0 -1.5451249399e-06 1 1 ON 118 1895udH_1 -1.7588880059e-05 1 1 ON 119 1896udH_2 1.6267955732e-06 1 1 ON 120 1897udH_3 2.2001631632e-06 1 1 ON 121 1898udH_4 -8.7049005363e-07 1 1 ON 122 1899udH_5 1.1889329345e-06 1 1 ON 123 1900udH_6 -1.3762634006e-05 1 1 ON 124 1901udH_7 4.1755082329e-06 1 1 ON 125 1902udH_8 2.9417107669e-06 1 1 ON 126 1903udH_9 7.8226248691e-06 1 1 ON 127 1904udH_10 1.1170732585e-06 1 1 ON 128 1905udH_11 -5.4494963263e-06 1 1 ON 129 1906udH_12 -5.9057181019e-07 1 1 ON 130 1907udH_13 7.3078284801e-08 1 1 ON 131 1908udH_14 4.8087881067e-07 1 1 ON 132 1909udH_15 1.8008445834e-08 1 1 ON 133 1910udH_16 6.5257764852e-06 1 1 ON 134 1911udH_17 -3.9397195005e-06 1 1 ON 135 1912udH_18 5.3924126843e-06 1 1 ON 136 1913udH_19 -3.0738067098e-07 1 1 ON 137 1914udH_20 -3.7360848049e-06 1 1 ON 138 1915udH_21 -4.9557040500e-07 1 1 ON 139 1916udH_22 5.2486287668e-08 1 1 ON 140 1917udH_23 1.5145003634e-06 1 1 ON 141 1918udH_24 -5.6573199343e-08 1 1 ON 142 1919udH_25 7.6919535537e-09 1 1 ON 143 1920 </optVariables> 1921 Restore the number of walkers to 16, removing 234 walkers. 1922</opt> 1923</optimization-report> 1924 QMC Execution time = 3.0951797111e+01 secs 1925 Reusing QMCFixedSampleLinearOptimize 1926 Using QMCCostFunctionOMP::QMCCostFunctionOMP 1927 1928========================================================= 1929 Start QMCFixedSampleLinearOptimize 1930 File Root H2O.s005 append = no 1931========================================================= 1932 Skip QMCDriver::putQMCInfo 1933 Resetting Properties of the walkers 1 x 14 1934 1935========================================================= 1936 Start VMCSingleOMP 1937 File Root H2O.s005 append = no 1938========================================================= 1939Using existing walkers 1940 Resetting Properties of the walkers 1 x 14 1941 1942<vmc function="put"> 1943 qmc_counter=5 my_counter=5 1944 time step = 5.0000000000e-01 1945 blocks = 250 1946 steps = 1 1947 substeps = 20 1948 current = 0 1949 target samples = 1.2800000000e+05 1950 walkers/mpi = 16 1951 1952 stepsbetweensamples = 1 1953<parameter name="blocks" condition="int">250</parameter> 1954<parameter name="check_properties" condition="int">100</parameter> 1955<parameter name="checkproperties" condition="int">100</parameter> 1956<parameter name="current" condition="int">0</parameter> 1957<parameter name="dmcwalkersperthread" condition="real">2.5000000000e+02</parameter> 1958<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 1959<parameter name="record_configs" condition="int">0</parameter> 1960<parameter name="record_walkers" condition="int">1</parameter> 1961<parameter name="recordconfigs" condition="int">0</parameter> 1962<parameter name="recordwalkers" condition="int">1</parameter> 1963<parameter name="rewind" condition="int">0</parameter> 1964<parameter name="samples" condition="real">1.2800000000e+05</parameter> 1965<parameter name="samplesperthread" condition="real">2.5000000000e+02</parameter> 1966<parameter name="steps" condition="int">1</parameter> 1967<parameter name="stepsbetweensamples" condition="int">1</parameter> 1968<parameter name="store_configs" condition="int">0</parameter> 1969<parameter name="storeconfigs" condition="int">0</parameter> 1970<parameter name="sub_steps" condition="int">20</parameter> 1971<parameter name="substeps" condition="int">20</parameter> 1972<parameter name="tau" condition="au">5.0000000000e-01</parameter> 1973<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 1974<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 1975<parameter name="use_drift" condition="string">yes</parameter> 1976<parameter name="usedrift" condition="string">yes</parameter> 1977<parameter name="walkers" condition="int">16</parameter> 1978<parameter name="warmup_steps" condition="int">25</parameter> 1979<parameter name="warmupsteps" condition="int">25</parameter> 1980 DumpConfig==false Nothing (configurations, state) will be saved. 1981 Walker Samples are dumped every 1 steps. 1982</vmc> 1983 1984 TraceManager::put() 1 1985 traces requested : 1 1986 method allows traces : 0 1987 traces available : 0 1988 1989 EstimatorManager::add replace LocalEnergy estimator. 1990 1991 TraceManager::put() 1 1992 traces requested : 0 1993 method allows traces : 0 1994 traces available : 0 1995 1996 EstimatorManager::add replace LocalEnergy estimator. 1997<optimization-report> 1998<vmc stage="main" blocks="250"> 1999 Cannot make clones again. Use existing 16 clones 2000 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2001 Total Sample Size =128000 2002 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2003==================================================== 2004 SimpleFixedNodeBranch::finalize after a VMC block 2005 QMC counter = 5 2006 time step = 0.5 2007 reference energy = -17.2444 2008 reference variance = 0.381136 2009==================================================== 2010 Execution time = 9.7066530000e+00 2011</vmc> 2012<opt stage="setup"> 2013 <log> 2014 Reading configurations from h5FileRoot H2O.s005 2015 QMCCostFunctionOMP is created with 16 2016 Loading configuration from MCWalkerConfiguration::SampleStack 2017 number of walkers before load 16 2018 Using Nonlocal PP in Opt: NonLocalECP 2019 number of walkers after load: 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 2020Using buffers for temporary storage in QMCCostFunction. 2021 2022Memory usage: 2023Linear method (approx matrix usage: 4*N^2): 6.6355200000e-01 MB 2024Deriv,HDerivRecord: 1.3824000000e+01 MB 2025Buffer memory cost: MB/walker MB/total 2026Orbitals only: 2.5600000000e-04 1.0240000000e+00 2027Orbitals + dervs: 8.0000000000e-04 3.2000000000e+00 2028Inverse: 0.0000000000e+00 0.0000000000e+00 2029Determinants: 0.0000000000e+00 0.0000000000e+00 2030 VMC Eavg = 8.6942851594e+00 2031 VMC Evar = 4.0042319800e+03 2032 Total weights = 1.2800000000e+05 2033 Execution time = 3.0355660425e+00 2034 </log> 2035</opt> 2036<opt stage="main" walkers="128000"> 2037 <log> 2038Iteration: 1/1 2039od_largest 3.6324891024e+07 2040 stabilityBase -6.0000000000e+00 2041 stabilizerScale 4.6857585202e+00 2042 Using XS:-6.0000000000e+00 0 0 2043 Good Step. Largest LM parameter change:4.2887728904e-01 2044 OldCost: -1.6377833684e+01 NewCost: -1.6377867343e+01 Delta Cost:-3.3659292335e-05 2045 Current ene: -1.7250643929e+01 2046 Current var: 2.0488778629e-01 2047 Current ene_urw: -1.7250600088e+01 2048 Current var_urw: 2.0500192067e-01 2049Setting new Parameters 2050ERROR Execution time = 3.0923065298e+01 2051 </log> 2052 <optVariables href="H2O.s005.opt.xml"> 2053uu_0 4.7345247041e-01 1 1 ON 0 2054uu_1 3.2407002246e-01 1 1 ON 1 2055uu_2 2.2511515375e-01 1 1 ON 2 2056uu_3 1.5525494531e-01 1 1 ON 3 2057uu_4 9.7371912304e-02 1 1 ON 4 2058uu_5 5.0284698307e-02 1 1 ON 5 2059uu_6 1.6594617606e-02 1 1 ON 6 2060uu_7 -1.5154417750e-02 1 1 ON 7 2061uu_8 -4.7664235870e-02 1 1 ON 8 2062uu_9 -7.2702937640e-02 1 1 ON 9 2063ud_0 8.6846051062e-01 1 1 ON 10 2064ud_1 5.4962094937e-01 1 1 ON 11 2065ud_2 3.6352992001e-01 1 1 ON 12 2066ud_3 2.7152412366e-01 1 1 ON 13 2067ud_4 2.2565874796e-01 1 1 ON 14 2068ud_5 1.8732565926e-01 1 1 ON 15 2069ud_6 1.4317663172e-01 1 1 ON 16 2070ud_7 8.0494761289e-02 1 1 ON 17 2071ud_8 4.3421803698e-02 1 1 ON 18 2072ud_9 1.3200357233e-02 1 1 ON 19 2073eO_0 -4.9556961650e+00 1 1 ON 20 2074eO_1 -4.5086310349e+00 1 1 ON 21 2075eO_2 -3.3819039538e+00 1 1 ON 22 2076eO_3 -2.0161719610e+00 1 1 ON 23 2077eO_4 -7.9807329880e-01 1 1 ON 24 2078eO_5 -2.4927947129e-02 1 1 ON 25 2079eO_6 9.6122148897e-02 1 1 ON 26 2080eO_7 1.9140721183e-01 1 1 ON 27 2081eO_8 -1.2852245250e-01 1 1 ON 28 2082eO_9 -4.6536184838e-01 1 1 ON 29 2083eH_0 -4.6960112216e-01 1 1 ON 30 2084eH_1 -4.8601843345e-01 1 1 ON 31 2085eH_2 -4.9804817233e-01 1 1 ON 32 2086eH_3 -4.8117289104e-01 1 1 ON 33 2087eH_4 -4.6043523208e-01 1 1 ON 34 2088eH_5 -4.4722434441e-01 1 1 ON 35 2089eH_6 -4.4688325622e-01 1 1 ON 36 2090eH_7 -4.0519219147e-01 1 1 ON 37 2091eH_8 -2.6335311506e-01 1 1 ON 38 2092eH_9 -3.1968341532e-02 1 1 ON 39 2093uuO_0 9.6364702105e-06 1 1 ON 40 2094uuO_1 5.7506194511e-06 1 1 ON 41 2095uuO_2 -7.3068124997e-06 1 1 ON 42 2096uuO_3 -1.0129568722e-05 1 1 ON 43 2097uuO_4 -1.5460341649e-06 1 1 ON 44 2098uuO_5 1.0798551801e-05 1 1 ON 45 2099uuO_6 -6.4633038045e-06 1 1 ON 46 2100uuO_7 -1.5076931608e-06 1 1 ON 47 2101uuO_8 2.3892469009e-07 1 1 ON 48 2102uuO_9 -2.6775385165e-06 1 1 ON 49 2103uuO_10 -8.8700294545e-06 1 1 ON 50 2104uuO_11 3.7258467549e-06 1 1 ON 51 2105uuO_12 -7.0282594675e-07 1 1 ON 52 2106uuO_13 9.4390863548e-06 1 1 ON 53 2107uuO_14 5.8336553825e-08 1 1 ON 54 2108uuO_15 1.0413565897e-07 1 1 ON 55 2109uuO_16 1.5353342387e-05 1 1 ON 56 2110uuO_17 4.8276813515e-06 1 1 ON 57 2111uuO_18 -1.7067100415e-06 1 1 ON 58 2112uuO_19 1.9124863894e-07 1 1 ON 59 2113uuO_20 -6.0533208485e-06 1 1 ON 60 2114uuO_21 4.2920338606e-07 1 1 ON 61 2115uuO_22 -5.4124128889e-08 1 1 ON 62 2116uuO_23 3.0440979694e-06 1 1 ON 63 2117uuO_24 -2.5607143973e-07 1 1 ON 64 2118uuO_25 2.7015523138e-08 1 1 ON 65 2119udO_0 -2.3848770729e-06 1 1 ON 66 2120udO_1 2.3762916868e-05 1 1 ON 67 2121udO_2 2.4883277454e-05 1 1 ON 68 2122udO_3 -9.5401067359e-06 1 1 ON 69 2123udO_4 -5.1220423191e-06 1 1 ON 70 2124udO_5 1.0660628808e-05 1 1 ON 71 2125udO_6 3.8888878664e-05 1 1 ON 72 2126udO_7 7.4147596238e-07 1 1 ON 73 2127udO_8 2.1816243563e-05 1 1 ON 74 2128udO_9 -1.9334030760e-05 1 1 ON 75 2129udO_10 -3.6806471194e-06 1 1 ON 76 2130udO_11 -1.7275192508e-05 1 1 ON 77 2131udO_12 -5.9283281401e-06 1 1 ON 78 2132udO_13 1.2454584240e-06 1 1 ON 79 2133udO_14 3.5089405570e-06 1 1 ON 80 2134udO_15 2.5577876713e-07 1 1 ON 81 2135udO_16 3.3832476663e-05 1 1 ON 82 2136udO_17 -8.8880037875e-06 1 1 ON 83 2137udO_18 1.0787517905e-05 1 1 ON 84 2138udO_19 2.2640723281e-06 1 1 ON 85 2139udO_20 -4.3798594458e-06 1 1 ON 86 2140udO_21 -1.6051421780e-06 1 1 ON 87 2141udO_22 -1.5149381970e-07 1 1 ON 88 2142udO_23 2.6041226691e-06 1 1 ON 89 2143udO_24 -3.8627596551e-08 1 1 ON 90 2144udO_25 2.6287007651e-08 1 1 ON 91 2145uuH_0 5.8692465747e-06 1 1 ON 92 2146uuH_1 1.1970033629e-05 1 1 ON 93 2147uuH_2 3.1211315485e-06 1 1 ON 94 2148uuH_3 -4.0875212161e-06 1 1 ON 95 2149uuH_4 -1.3415791635e-07 1 1 ON 96 2150uuH_5 -6.6771606852e-07 1 1 ON 97 2151uuH_6 1.5558269379e-05 1 1 ON 98 2152uuH_7 -2.1814040092e-06 1 1 ON 99 2153uuH_8 2.4896237853e-06 1 1 ON 100 2154uuH_9 -1.9871486232e-05 1 1 ON 101 2155uuH_10 -6.9346921465e-07 1 1 ON 102 2156uuH_11 -6.2268169943e-06 1 1 ON 103 2157uuH_12 1.1448769680e-06 1 1 ON 104 2158uuH_13 5.7683083647e-06 1 1 ON 105 2159uuH_14 -1.0647216116e-06 1 1 ON 106 2160uuH_15 -6.2059718969e-09 1 1 ON 107 2161uuH_16 2.8883118380e-05 1 1 ON 108 2162uuH_17 -7.4336307767e-06 1 1 ON 109 2163uuH_18 7.1378253296e-06 1 1 ON 110 2164uuH_19 -1.7147505284e-06 1 1 ON 111 2165uuH_20 -7.4169059588e-06 1 1 ON 112 2166uuH_21 -4.9421056949e-08 1 1 ON 113 2167uuH_22 1.4938176147e-07 1 1 ON 114 2168uuH_23 2.0367040752e-06 1 1 ON 115 2169uuH_24 -1.8834647239e-07 1 1 ON 116 2170uuH_25 8.6513626546e-09 1 1 ON 117 2171udH_0 -2.2431443425e-06 1 1 ON 118 2172udH_1 -1.7411387393e-05 1 1 ON 119 2173udH_2 1.8306109333e-06 1 1 ON 120 2174udH_3 1.8649010672e-06 1 1 ON 121 2175udH_4 -1.0511806546e-06 1 1 ON 122 2176udH_5 1.0349917496e-06 1 1 ON 123 2177udH_6 -1.3290011407e-05 1 1 ON 124 2178udH_7 3.3435770296e-06 1 1 ON 125 2179udH_8 2.6556731059e-06 1 1 ON 126 2180udH_9 8.4311340114e-06 1 1 ON 127 2181udH_10 6.3334490360e-07 1 1 ON 128 2182udH_11 -3.5374846150e-06 1 1 ON 129 2183udH_12 -7.5467029465e-07 1 1 ON 130 2184udH_13 5.2270659669e-07 1 1 ON 131 2185udH_14 4.9929358254e-07 1 1 ON 132 2186udH_15 3.1986980994e-08 1 1 ON 133 2187udH_16 4.1661195234e-06 1 1 ON 134 2188udH_17 -1.6885412735e-06 1 1 ON 135 2189udH_18 2.3928958078e-06 1 1 ON 136 2190udH_19 1.7644936973e-07 1 1 ON 137 2191udH_20 -3.2820238071e-06 1 1 ON 138 2192udH_21 -3.1872293195e-08 1 1 ON 139 2193udH_22 -4.8399695205e-08 1 1 ON 140 2194udH_23 1.3561811448e-06 1 1 ON 141 2195udH_24 -1.5214154729e-07 1 1 ON 142 2196udH_25 3.1962011479e-08 1 1 ON 143 2197 </optVariables> 2198 Restore the number of walkers to 16, removing 234 walkers. 2199</opt> 2200</optimization-report> 2201 QMC Execution time = 3.1001123367e+01 secs 2202 Reusing QMCFixedSampleLinearOptimize 2203 Using QMCCostFunctionOMP::QMCCostFunctionOMP 2204 2205========================================================= 2206 Start QMCFixedSampleLinearOptimize 2207 File Root H2O.s006 append = no 2208========================================================= 2209 Skip QMCDriver::putQMCInfo 2210 Resetting Properties of the walkers 1 x 14 2211 2212========================================================= 2213 Start VMCSingleOMP 2214 File Root H2O.s006 append = no 2215========================================================= 2216Using existing walkers 2217 Resetting Properties of the walkers 1 x 14 2218 2219<vmc function="put"> 2220 qmc_counter=6 my_counter=6 2221 time step = 5.0000000000e-01 2222 blocks = 250 2223 steps = 1 2224 substeps = 20 2225 current = 0 2226 target samples = 1.2800000000e+05 2227 walkers/mpi = 16 2228 2229 stepsbetweensamples = 1 2230<parameter name="blocks" condition="int">250</parameter> 2231<parameter name="check_properties" condition="int">100</parameter> 2232<parameter name="checkproperties" condition="int">100</parameter> 2233<parameter name="current" condition="int">0</parameter> 2234<parameter name="dmcwalkersperthread" condition="real">2.5000000000e+02</parameter> 2235<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 2236<parameter name="record_configs" condition="int">0</parameter> 2237<parameter name="record_walkers" condition="int">1</parameter> 2238<parameter name="recordconfigs" condition="int">0</parameter> 2239<parameter name="recordwalkers" condition="int">1</parameter> 2240<parameter name="rewind" condition="int">0</parameter> 2241<parameter name="samples" condition="real">1.2800000000e+05</parameter> 2242<parameter name="samplesperthread" condition="real">2.5000000000e+02</parameter> 2243<parameter name="steps" condition="int">1</parameter> 2244<parameter name="stepsbetweensamples" condition="int">1</parameter> 2245<parameter name="store_configs" condition="int">0</parameter> 2246<parameter name="storeconfigs" condition="int">0</parameter> 2247<parameter name="sub_steps" condition="int">20</parameter> 2248<parameter name="substeps" condition="int">20</parameter> 2249<parameter name="tau" condition="au">5.0000000000e-01</parameter> 2250<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 2251<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 2252<parameter name="use_drift" condition="string">yes</parameter> 2253<parameter name="usedrift" condition="string">yes</parameter> 2254<parameter name="walkers" condition="int">16</parameter> 2255<parameter name="warmup_steps" condition="int">25</parameter> 2256<parameter name="warmupsteps" condition="int">25</parameter> 2257 DumpConfig==false Nothing (configurations, state) will be saved. 2258 Walker Samples are dumped every 1 steps. 2259</vmc> 2260 2261 TraceManager::put() 1 2262 traces requested : 1 2263 method allows traces : 0 2264 traces available : 0 2265 2266 EstimatorManager::add replace LocalEnergy estimator. 2267 2268 TraceManager::put() 1 2269 traces requested : 0 2270 method allows traces : 0 2271 traces available : 0 2272 2273 EstimatorManager::add replace LocalEnergy estimator. 2274<optimization-report> 2275<vmc stage="main" blocks="250"> 2276 Cannot make clones again. Use existing 16 clones 2277 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2278 Total Sample Size =128000 2279 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2280==================================================== 2281 SimpleFixedNodeBranch::finalize after a VMC block 2282 QMC counter = 6 2283 time step = 0.5 2284 reference energy = -17.231 2285 reference variance = 0.43515 2286==================================================== 2287 Execution time = 9.7244765475e+00 2288</vmc> 2289<opt stage="setup"> 2290 <log> 2291 Reading configurations from h5FileRoot H2O.s006 2292 QMCCostFunctionOMP is created with 16 2293 Loading configuration from MCWalkerConfiguration::SampleStack 2294 number of walkers before load 16 2295 Using Nonlocal PP in Opt: NonLocalECP 2296 number of walkers after load: 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 2297Using buffers for temporary storage in QMCCostFunction. 2298 2299Memory usage: 2300Linear method (approx matrix usage: 4*N^2): 6.6355200000e-01 MB 2301Deriv,HDerivRecord: 1.3824000000e+01 MB 2302Buffer memory cost: MB/walker MB/total 2303Orbitals only: 2.5600000000e-04 1.0240000000e+00 2304Orbitals + dervs: 8.0000000000e-04 3.2000000000e+00 2305Inverse: 0.0000000000e+00 0.0000000000e+00 2306Determinants: 0.0000000000e+00 0.0000000000e+00 2307 VMC Eavg = 8.8972307766e+00 2308 VMC Evar = 4.2398196822e+03 2309 Total weights = 1.2800000000e+05 2310 Execution time = 3.0350443200e+00 2311 </log> 2312</opt> 2313<opt stage="main" walkers="128000"> 2314 <log> 2315Iteration: 1/1 2316od_largest 4.6740741363e+07 2317 stabilityBase -6.0000000000e+00 2318 stabilizerScale 4.7320253497e+00 2319 Using XS:-6.0000000000e+00 0 0 2320ERROR CostFunction-> Number of Effective Walkers is too small 1.3404721330e+00 2321ERROR CostFunction-> Number of Effective Walkers is too small 1.0667509500e+00 2322ERROR CostFunction-> Number of Effective Walkers is too small 2.5535621451e+00 2323ERROR CostFunction-> Number of Effective Walkers is too small 1.3404721330e+00 2324 Failed Step. Largest LM parameter change:2.0502509056e+01 2325ERROR Using XS:-1.2679746503e+00 1 0 2326ERROR CostFunction-> Number of Effective Walkers is too small 1.3404975886e+00 2327ERROR CostFunction-> Number of Effective Walkers is too small 1.0667553118e+00 2328ERROR CostFunction-> Number of Effective Walkers is too small 2.5537451562e+00 2329ERROR CostFunction-> Number of Effective Walkers is too small 1.3404975886e+00 2330 Failed Step. Largest LM parameter change:2.0502229001e+01 2331ERROR Using XS:3.4640506993e+00 2 0 2332 Good Step. Largest LM parameter change:9.4195931521e-02 2333 OldCost: -1.6378882742e+01 NewCost: -1.6378890225e+01 Delta Cost:-7.4830662662e-06 2334 Current ene: -1.7252161231e+01 2335 Current var: 2.1325888841e-01 2336 Current ene_urw: -1.7252137548e+01 2337 Current var_urw: 2.1333216667e-01 2338Setting new Parameters 2339ERROR Execution time = 4.0936814619e+01 2340 </log> 2341 <optVariables href="H2O.s006.opt.xml"> 2342uu_0 4.9778977004e-01 1 1 ON 0 2343uu_1 3.4818247346e-01 1 1 ON 1 2344uu_2 2.4907723127e-01 1 1 ON 2 2345uu_3 1.7924301607e-01 1 1 ON 3 2346uu_4 1.2192908233e-01 1 1 ON 4 2347uu_5 7.5253751487e-02 1 1 ON 5 2348uu_6 4.2108477450e-02 1 1 ON 6 2349uu_7 1.2034786108e-02 1 1 ON 7 2350uu_8 -2.1993399604e-02 1 1 ON 8 2351uu_9 -3.7600727365e-02 1 1 ON 9 2352ud_0 8.6429204031e-01 1 1 ON 10 2353ud_1 5.4645560265e-01 1 1 ON 11 2354ud_2 3.5971691673e-01 1 1 ON 12 2355ud_3 2.6746967733e-01 1 1 ON 13 2356ud_4 2.2167371065e-01 1 1 ON 14 2357ud_5 1.8355296895e-01 1 1 ON 15 2358ud_6 1.3888710288e-01 1 1 ON 16 2359ud_7 7.7798460629e-02 1 1 ON 17 2360ud_8 4.0843625977e-02 1 1 ON 18 2361ud_9 3.7118798774e-03 1 1 ON 19 2362eO_0 -4.8672330879e+00 1 1 ON 20 2363eO_1 -4.4159841499e+00 1 1 ON 21 2364eO_2 -3.2879944808e+00 1 1 ON 22 2365eO_3 -1.9242232504e+00 1 1 ON 23 2366eO_4 -7.0704103231e-01 1 1 ON 24 2367eO_5 6.9267984393e-02 1 1 ON 25 2368eO_6 1.8956080194e-01 1 1 ON 26 2369eO_7 2.8146605063e-01 1 1 ON 27 2370eO_8 -3.7766512524e-02 1 1 ON 28 2371eO_9 -3.9829960352e-01 1 1 ON 29 2372eH_0 -5.3581384119e-01 1 1 ON 30 2373eH_1 -5.5354089708e-01 1 1 ON 31 2374eH_2 -5.6302902687e-01 1 1 ON 32 2375eH_3 -5.4425778419e-01 1 1 ON 33 2376eH_4 -5.2396352442e-01 1 1 ON 34 2377eH_5 -5.1091559221e-01 1 1 ON 35 2378eH_6 -5.1157998585e-01 1 1 ON 36 2379eH_7 -4.7196370354e-01 1 1 ON 37 2380eH_8 -3.2773644997e-01 1 1 ON 38 2381eH_9 -1.0834897800e-01 1 1 ON 39 2382uuO_0 9.3267129525e-06 1 1 ON 40 2383uuO_1 4.9441649485e-06 1 1 ON 41 2384uuO_2 -6.6226023570e-06 1 1 ON 42 2385uuO_3 -8.7486408747e-06 1 1 ON 43 2386uuO_4 -1.2367361322e-06 1 1 ON 44 2387uuO_5 1.0805476994e-05 1 1 ON 45 2388uuO_6 -6.8421595572e-06 1 1 ON 46 2389uuO_7 -6.9363631817e-08 1 1 ON 47 2390uuO_8 3.0846917823e-07 1 1 ON 48 2391uuO_9 -2.3428075717e-06 1 1 ON 49 2392uuO_10 -7.4518648643e-06 1 1 ON 50 2393uuO_11 1.3837544114e-06 1 1 ON 51 2394uuO_12 -4.4224688783e-07 1 1 ON 52 2395uuO_13 7.0616583471e-06 1 1 ON 53 2396uuO_14 -1.0336572933e-07 1 1 ON 54 2397uuO_15 9.5019882833e-08 1 1 ON 55 2398uuO_16 1.6769842087e-05 1 1 ON 56 2399uuO_17 1.0421552988e-06 1 1 ON 57 2400uuO_18 1.1719321271e-06 1 1 ON 58 2401uuO_19 -1.9055811110e-07 1 1 ON 59 2402uuO_20 -5.3118597452e-06 1 1 ON 60 2403uuO_21 3.3693546898e-08 1 1 ON 61 2404uuO_22 1.6698959646e-08 1 1 ON 62 2405uuO_23 2.7865567135e-06 1 1 ON 63 2406uuO_24 -1.5820145357e-07 1 1 ON 64 2407uuO_25 8.1935579693e-09 1 1 ON 65 2408udO_0 -2.3991431881e-06 1 1 ON 66 2409udO_1 2.3327838249e-05 1 1 ON 67 2410udO_2 2.5129716472e-05 1 1 ON 68 2411udO_3 -9.3444391288e-06 1 1 ON 69 2412udO_4 -5.1759447055e-06 1 1 ON 70 2413udO_5 1.0767925268e-05 1 1 ON 71 2414udO_6 3.8211903502e-05 1 1 ON 72 2415udO_7 1.9753291785e-06 1 1 ON 73 2416udO_8 2.2376647757e-05 1 1 ON 74 2417udO_9 -1.9176041475e-05 1 1 ON 75 2418udO_10 -3.5122321905e-06 1 1 ON 76 2419udO_11 -1.8363042903e-05 1 1 ON 77 2420udO_12 -6.0401681146e-06 1 1 ON 78 2421udO_13 1.0593091100e-06 1 1 ON 79 2422udO_14 3.6890905377e-06 1 1 ON 80 2423udO_15 2.5073711949e-07 1 1 ON 81 2424udO_16 3.3824925778e-05 1 1 ON 82 2425udO_17 -9.3460880468e-06 1 1 ON 83 2426udO_18 1.1704227599e-05 1 1 ON 84 2427udO_19 2.2330422872e-06 1 1 ON 85 2428udO_20 -4.2902521302e-06 1 1 ON 86 2429udO_21 -1.7734014184e-06 1 1 ON 87 2430udO_22 -1.3607238444e-07 1 1 ON 88 2431udO_23 2.5847469796e-06 1 1 ON 89 2432udO_24 2.4445416700e-10 1 1 ON 90 2433udO_25 2.1762819885e-08 1 1 ON 91 2434uuH_0 6.5687753950e-06 1 1 ON 92 2435uuH_1 1.4714734561e-05 1 1 ON 93 2436uuH_2 3.9390689656e-06 1 1 ON 94 2437uuH_3 -5.6251459420e-06 1 1 ON 95 2438uuH_4 -5.2251896199e-07 1 1 ON 96 2439uuH_5 -6.8853081144e-07 1 1 ON 97 2440uuH_6 1.9377223691e-05 1 1 ON 98 2441uuH_7 -3.0938204818e-06 1 1 ON 99 2442uuH_8 3.7055711633e-06 1 1 ON 100 2443uuH_9 -2.3685582609e-05 1 1 ON 101 2444uuH_10 -1.7977324966e-06 1 1 ON 102 2445uuH_11 -6.3461954454e-06 1 1 ON 103 2446uuH_12 8.1822216713e-07 1 1 ON 104 2447uuH_13 7.9761853235e-06 1 1 ON 105 2448uuH_14 -8.4063147306e-07 1 1 ON 106 2449uuH_15 1.8202745524e-09 1 1 ON 107 2450uuH_16 3.2696741220e-05 1 1 ON 108 2451uuH_17 -6.2019093879e-06 1 1 ON 109 2452uuH_18 6.8180072404e-06 1 1 ON 110 2453uuH_19 -1.5693290552e-06 1 1 ON 111 2454uuH_20 -8.8417395834e-06 1 1 ON 112 2455uuH_21 1.0496893028e-08 1 1 ON 113 2456uuH_22 1.3078401201e-07 1 1 ON 114 2457uuH_23 2.4041343694e-06 1 1 ON 115 2458uuH_24 -2.1581720100e-07 1 1 ON 116 2459uuH_25 1.3092174972e-08 1 1 ON 117 2460udH_0 -2.5208679996e-06 1 1 ON 118 2461udH_1 -1.8607356251e-05 1 1 ON 119 2462udH_2 2.1569699041e-06 1 1 ON 120 2463udH_3 2.5967782503e-06 1 1 ON 121 2464udH_4 -9.5908682385e-07 1 1 ON 122 2465udH_5 1.1017629071e-06 1 1 ON 123 2466udH_6 -1.5321668686e-05 1 1 ON 124 2467udH_7 5.7107649992e-06 1 1 ON 125 2468udH_8 3.2985816399e-06 1 1 ON 126 2469udH_9 9.7715881067e-06 1 1 ON 127 2470udH_10 1.3966306629e-06 1 1 ON 128 2471udH_11 -5.5939227032e-06 1 1 ON 129 2472udH_12 -7.6605599322e-07 1 1 ON 130 2473udH_13 -6.4167251729e-07 1 1 ON 131 2474udH_14 6.6530770283e-07 1 1 ON 132 2475udH_15 1.9031252500e-08 1 1 ON 133 2476udH_16 3.6207225535e-06 1 1 ON 134 2477udH_17 -3.1685758633e-06 1 1 ON 135 2478udH_18 4.4173581724e-06 1 1 ON 136 2479udH_19 -4.0489115255e-08 1 1 ON 137 2480udH_20 -2.8266846590e-06 1 1 ON 138 2481udH_21 -3.6385129776e-07 1 1 ON 139 2482udH_22 5.5450940617e-09 1 1 ON 140 2483udH_23 1.2329224444e-06 1 1 ON 141 2484udH_24 -8.1264148944e-08 1 1 ON 142 2485udH_25 1.8081317530e-08 1 1 ON 143 2486 </optVariables> 2487 Restore the number of walkers to 16, removing 234 walkers. 2488</opt> 2489</optimization-report> 2490 QMC Execution time = 4.1014936376e+01 secs 2491 Reusing QMCFixedSampleLinearOptimize 2492 Using QMCCostFunctionOMP::QMCCostFunctionOMP 2493 2494========================================================= 2495 Start QMCFixedSampleLinearOptimize 2496 File Root H2O.s007 append = no 2497========================================================= 2498 Skip QMCDriver::putQMCInfo 2499 Resetting Properties of the walkers 1 x 14 2500 2501========================================================= 2502 Start VMCSingleOMP 2503 File Root H2O.s007 append = no 2504========================================================= 2505Using existing walkers 2506 Resetting Properties of the walkers 1 x 14 2507 2508<vmc function="put"> 2509 qmc_counter=7 my_counter=7 2510 time step = 5.0000000000e-01 2511 blocks = 250 2512 steps = 1 2513 substeps = 20 2514 current = 0 2515 target samples = 1.2800000000e+05 2516 walkers/mpi = 16 2517 2518 stepsbetweensamples = 1 2519<parameter name="blocks" condition="int">250</parameter> 2520<parameter name="check_properties" condition="int">100</parameter> 2521<parameter name="checkproperties" condition="int">100</parameter> 2522<parameter name="current" condition="int">0</parameter> 2523<parameter name="dmcwalkersperthread" condition="real">2.5000000000e+02</parameter> 2524<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 2525<parameter name="record_configs" condition="int">0</parameter> 2526<parameter name="record_walkers" condition="int">1</parameter> 2527<parameter name="recordconfigs" condition="int">0</parameter> 2528<parameter name="recordwalkers" condition="int">1</parameter> 2529<parameter name="rewind" condition="int">0</parameter> 2530<parameter name="samples" condition="real">1.2800000000e+05</parameter> 2531<parameter name="samplesperthread" condition="real">2.5000000000e+02</parameter> 2532<parameter name="steps" condition="int">1</parameter> 2533<parameter name="stepsbetweensamples" condition="int">1</parameter> 2534<parameter name="store_configs" condition="int">0</parameter> 2535<parameter name="storeconfigs" condition="int">0</parameter> 2536<parameter name="sub_steps" condition="int">20</parameter> 2537<parameter name="substeps" condition="int">20</parameter> 2538<parameter name="tau" condition="au">5.0000000000e-01</parameter> 2539<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 2540<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 2541<parameter name="use_drift" condition="string">yes</parameter> 2542<parameter name="usedrift" condition="string">yes</parameter> 2543<parameter name="walkers" condition="int">16</parameter> 2544<parameter name="warmup_steps" condition="int">25</parameter> 2545<parameter name="warmupsteps" condition="int">25</parameter> 2546 DumpConfig==false Nothing (configurations, state) will be saved. 2547 Walker Samples are dumped every 1 steps. 2548</vmc> 2549 2550 TraceManager::put() 1 2551 traces requested : 1 2552 method allows traces : 0 2553 traces available : 0 2554 2555 EstimatorManager::add replace LocalEnergy estimator. 2556 2557 TraceManager::put() 1 2558 traces requested : 0 2559 method allows traces : 0 2560 traces available : 0 2561 2562 EstimatorManager::add replace LocalEnergy estimator. 2563<optimization-report> 2564<vmc stage="main" blocks="250"> 2565 Cannot make clones again. Use existing 16 clones 2566 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2567 Total Sample Size =128000 2568 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2569==================================================== 2570 SimpleFixedNodeBranch::finalize after a VMC block 2571 QMC counter = 7 2572 time step = 0.5 2573 reference energy = -17.2978 2574 reference variance = 0.532846 2575==================================================== 2576 Execution time = 9.7353551725e+00 2577</vmc> 2578<opt stage="setup"> 2579 <log> 2580 Reading configurations from h5FileRoot H2O.s007 2581 QMCCostFunctionOMP is created with 16 2582 Loading configuration from MCWalkerConfiguration::SampleStack 2583 number of walkers before load 16 2584 Using Nonlocal PP in Opt: NonLocalECP 2585 number of walkers after load: 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 2586Using buffers for temporary storage in QMCCostFunction. 2587 2588Memory usage: 2589Linear method (approx matrix usage: 4*N^2): 6.6355200000e-01 MB 2590Deriv,HDerivRecord: 1.3824000000e+01 MB 2591Buffer memory cost: MB/walker MB/total 2592Orbitals only: 2.5600000000e-04 1.0240000000e+00 2593Orbitals + dervs: 8.0000000000e-04 3.2000000000e+00 2594Inverse: 0.0000000000e+00 0.0000000000e+00 2595Determinants: 0.0000000000e+00 0.0000000000e+00 2596 VMC Eavg = 8.7440361678e+00 2597 VMC Evar = 4.1999176544e+03 2598 Total weights = 1.2800000000e+05 2599 Execution time = 3.0360486150e+00 2600 </log> 2601</opt> 2602<opt stage="main" walkers="128000"> 2603 <log> 2604Iteration: 1/1 2605od_largest 3.6888829031e+07 2606 stabilityBase -6.0000000000e+00 2607 stabilizerScale 4.7320253497e+00 2608 Using XS:-6.0000000000e+00 0 0 2609 Good Step. Largest LM parameter change:6.3651018372e-01 2610 OldCost: -1.6378332511e+01 NewCost: -1.6378619789e+01 Delta Cost:-2.8727814818e-04 2611 Current ene: -1.7251618408e+01 2612 Current var: 2.0835396544e-01 2613 Current ene_urw: -1.7251756241e+01 2614 Current var_urw: 2.0806804675e-01 2615Setting new Parameters 2616ERROR Execution time = 3.0881034449e+01 2617 </log> 2618 <optVariables href="H2O.s007.opt.xml"> 2619uu_0 6.1884655165e-01 1 1 ON 0 2620uu_1 4.7268436997e-01 1 1 ON 1 2621uu_2 3.8015694001e-01 1 1 ON 2 2622uu_3 3.1824212279e-01 1 1 ON 3 2623uu_4 2.6925923598e-01 1 1 ON 4 2624uu_5 2.2569952647e-01 1 1 ON 5 2625uu_6 2.0562571928e-01 1 1 ON 6 2626uu_7 1.8019766331e-01 1 1 ON 7 2627uu_8 1.5355824753e-01 1 1 ON 8 2628uu_9 1.1149523958e-01 1 1 ON 9 2629ud_0 7.8043966818e-01 1 1 ON 10 2630ud_1 4.6348315902e-01 1 1 ON 11 2631ud_2 2.8303047146e-01 1 1 ON 12 2632ud_3 1.9727715545e-01 1 1 ON 13 2633ud_4 1.5608941316e-01 1 1 ON 14 2634ud_5 1.1534378732e-01 1 1 ON 15 2635ud_6 7.0292638441e-02 1 1 ON 16 2636ud_7 7.6426172379e-03 1 1 ON 17 2637ud_8 -4.4570869839e-02 1 1 ON 18 2638ud_9 -2.9932850443e-02 1 1 ON 19 2639eO_0 -5.3676480628e+00 1 1 ON 20 2640eO_1 -4.8867152428e+00 1 1 ON 21 2641eO_2 -3.7625877358e+00 1 1 ON 22 2642eO_3 -2.4139521905e+00 1 1 ON 23 2643eO_4 -1.2539922228e+00 1 1 ON 24 2644eO_5 -5.6724219933e-01 1 1 ON 25 2645eO_6 -3.6069754625e-01 1 1 ON 26 2646eO_7 -1.6796172866e-01 1 1 ON 27 2647eO_8 -2.5199317213e-01 1 1 ON 28 2648eO_9 -6.1686982565e-01 1 1 ON 29 2649eH_0 -7.4319144936e-01 1 1 ON 30 2650eH_1 -7.3597866961e-01 1 1 ON 31 2651eH_2 -7.4406620321e-01 1 1 ON 32 2652eH_3 -7.2218736714e-01 1 1 ON 33 2653eH_4 -6.7369507323e-01 1 1 ON 34 2654eH_5 -6.4227147068e-01 1 1 ON 35 2655eH_6 -6.6727220933e-01 1 1 ON 36 2656eH_7 -6.7541547250e-01 1 1 ON 37 2657eH_8 -5.9620296383e-01 1 1 ON 38 2658eH_9 -3.5000592333e-01 1 1 ON 39 2659uuO_0 9.1203637536e-06 1 1 ON 40 2660uuO_1 5.4196919681e-06 1 1 ON 41 2661uuO_2 -8.1290630349e-06 1 1 ON 42 2662uuO_3 -1.1743781311e-05 1 1 ON 43 2663uuO_4 -2.4966906176e-06 1 1 ON 44 2664uuO_5 1.1099673873e-05 1 1 ON 45 2665uuO_6 -9.7299295351e-06 1 1 ON 46 2666uuO_7 -2.7872615650e-06 1 1 ON 47 2667uuO_8 3.2956875938e-06 1 1 ON 48 2668uuO_9 1.1789130322e-06 1 1 ON 49 2669uuO_10 -1.0768763394e-05 1 1 ON 50 2670uuO_11 5.5186552361e-06 1 1 ON 51 2671uuO_12 -2.8189372470e-06 1 1 ON 52 2672uuO_13 1.3074690276e-05 1 1 ON 53 2673uuO_14 2.1513349908e-06 1 1 ON 54 2674uuO_15 9.4748894596e-08 1 1 ON 55 2675uuO_16 3.6457112096e-06 1 1 ON 56 2676uuO_17 1.4173167284e-05 1 1 ON 57 2677uuO_18 -4.8674264734e-06 1 1 ON 58 2678uuO_19 1.6885933081e-06 1 1 ON 59 2679uuO_20 -5.0229965795e-06 1 1 ON 60 2680uuO_21 -3.0549345774e-07 1 1 ON 61 2681uuO_22 -5.5706560146e-08 1 1 ON 62 2682uuO_23 3.1836485866e-06 1 1 ON 63 2683uuO_24 1.4130117241e-08 1 1 ON 64 2684uuO_25 -2.2373934241e-08 1 1 ON 65 2685udO_0 -1.5443218943e-06 1 1 ON 66 2686udO_1 2.2104142459e-05 1 1 ON 67 2687udO_2 2.0515976732e-05 1 1 ON 68 2688udO_3 -1.0831525790e-05 1 1 ON 69 2689udO_4 -4.9203346556e-06 1 1 ON 70 2690udO_5 1.0515928648e-05 1 1 ON 71 2691udO_6 3.4766236787e-05 1 1 ON 72 2692udO_7 -4.9385995670e-06 1 1 ON 73 2693udO_8 1.7749275441e-05 1 1 ON 74 2694udO_9 -1.5915820048e-05 1 1 ON 75 2695udO_10 -5.1738090777e-06 1 1 ON 76 2696udO_11 -9.3680982808e-06 1 1 ON 77 2697udO_12 -6.0811484499e-06 1 1 ON 78 2698udO_13 2.7935065580e-06 1 1 ON 79 2699udO_14 3.3284148859e-06 1 1 ON 80 2700udO_15 2.9663036757e-07 1 1 ON 81 2701udO_16 2.6331686033e-05 1 1 ON 82 2702udO_17 -2.9954131504e-06 1 1 ON 83 2703udO_18 3.6992934238e-06 1 1 ON 84 2704udO_19 3.5353297288e-06 1 1 ON 85 2705udO_20 -4.0147937828e-06 1 1 ON 86 2706udO_21 -8.8077548325e-07 1 1 ON 87 2707udO_22 -3.6829755473e-07 1 1 ON 88 2708udO_23 2.6483876900e-06 1 1 ON 89 2709udO_24 -1.8609859651e-07 1 1 ON 90 2710udO_25 7.2180890807e-08 1 1 ON 91 2711uuH_0 3.5998389667e-06 1 1 ON 92 2712uuH_1 2.2659096173e-05 1 1 ON 93 2713uuH_2 5.0173277056e-06 1 1 ON 94 2714uuH_3 -9.9220397073e-06 1 1 ON 95 2715uuH_4 -2.2929536934e-06 1 1 ON 96 2716uuH_5 -1.5413952813e-06 1 1 ON 97 2717uuH_6 3.2114604599e-05 1 1 ON 98 2718uuH_7 -1.1120993536e-05 1 1 ON 99 2719uuH_8 5.1055393671e-06 1 1 ON 100 2720uuH_9 -2.5352774866e-05 1 1 ON 101 2721uuH_10 -7.1474879459e-06 1 1 ON 102 2722uuH_11 8.5155804393e-07 1 1 ON 103 2723uuH_12 -1.1401426277e-06 1 1 ON 104 2724uuH_13 1.0887345742e-05 1 1 ON 105 2725uuH_14 9.4021113859e-08 1 1 ON 106 2726uuH_15 8.2564145326e-08 1 1 ON 107 2727uuH_16 2.8463005882e-05 1 1 ON 108 2728uuH_17 1.8324963172e-06 1 1 ON 109 2729uuH_18 1.5640676869e-07 1 1 ON 110 2730uuH_19 8.0389550187e-08 1 1 ON 111 2731uuH_20 -8.0041872445e-06 1 1 ON 112 2732uuH_21 2.8149385984e-07 1 1 ON 113 2733uuH_22 -1.8035099172e-08 1 1 ON 114 2734uuH_23 1.8370176825e-06 1 1 ON 115 2735uuH_24 -1.2850026972e-07 1 1 ON 116 2736uuH_25 8.9990137465e-09 1 1 ON 117 2737udH_0 -4.0558055843e-07 1 1 ON 118 2738udH_1 -2.0160785404e-05 1 1 ON 119 2739udH_2 -1.4145596607e-07 1 1 ON 120 2740udH_3 1.5974749507e-06 1 1 ON 121 2741udH_4 -9.4053573439e-07 1 1 ON 122 2742udH_5 1.6526136753e-06 1 1 ON 123 2743udH_6 -1.9425581453e-05 1 1 ON 124 2744udH_7 6.0422359565e-06 1 1 ON 125 2745udH_8 2.2420994539e-06 1 1 ON 126 2746udH_9 1.0105779597e-05 1 1 ON 127 2747udH_10 3.0769532427e-07 1 1 ON 128 2748udH_11 -3.8459260849e-06 1 1 ON 129 2749udH_12 -2.7553750396e-07 1 1 ON 130 2750udH_13 2.4979673593e-06 1 1 ON 131 2751udH_14 4.7416882565e-07 1 1 ON 132 2752udH_15 -1.7266191681e-08 1 1 ON 133 2753udH_16 1.6197964526e-06 1 1 ON 134 2754udH_17 1.8307975046e-07 1 1 ON 135 2755udH_18 2.4583299007e-06 1 1 ON 136 2756udH_19 -4.1193290855e-07 1 1 ON 137 2757udH_20 -3.8530768015e-06 1 1 ON 138 2758udH_21 -2.4623584582e-09 1 1 ON 139 2759udH_22 5.0975686921e-08 1 1 ON 140 2760udH_23 1.6585896267e-06 1 1 ON 141 2761udH_24 -1.5970750945e-07 1 1 ON 142 2762udH_25 1.1205717142e-08 1 1 ON 143 2763 </optVariables> 2764 Restore the number of walkers to 16, removing 234 walkers. 2765</opt> 2766</optimization-report> 2767 QMC Execution time = 3.0959398307e+01 secs 2768 2769========================================================= 2770 Start VMCSingleOMP 2771 File Root H2O.s008 append = no 2772========================================================= 2773 Using the current 16 walkers. 2774 Total number of walkers: 5.1200000000e+02 2775 Total weight: 5.1200000000e+02 2776 Resetting Properties of the walkers 1 x 14 2777 2778<vmc function="put"> 2779 qmc_counter=0 my_counter=0 2780 time step = 3.0000000000e-01 2781 blocks = 100 2782 steps = 1 2783 substeps = 20 2784 current = 0 2785 target samples = 0.0000000000e+00 2786 walkers/mpi = 16 2787 2788 stepsbetweensamples = 101 2789<parameter name="blocks" condition="int">100</parameter> 2790<parameter name="check_properties" condition="int">100</parameter> 2791<parameter name="checkproperties" condition="int">100</parameter> 2792<parameter name="current" condition="int">0</parameter> 2793<parameter name="dmcwalkersperthread" condition="real">0.0000000000e+00</parameter> 2794<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 2795<parameter name="record_configs" condition="int">0</parameter> 2796<parameter name="record_walkers" condition="int">101</parameter> 2797<parameter name="recordconfigs" condition="int">0</parameter> 2798<parameter name="recordwalkers" condition="int">101</parameter> 2799<parameter name="rewind" condition="int">0</parameter> 2800<parameter name="samples" condition="real">0.0000000000e+00</parameter> 2801<parameter name="samplesperthread" condition="real">0.0000000000e+00</parameter> 2802<parameter name="steps" condition="int">1</parameter> 2803<parameter name="stepsbetweensamples" condition="int">101</parameter> 2804<parameter name="store_configs" condition="int">0</parameter> 2805<parameter name="storeconfigs" condition="int">0</parameter> 2806<parameter name="sub_steps" condition="int">20</parameter> 2807<parameter name="substeps" condition="int">20</parameter> 2808<parameter name="tau" condition="au">3.0000000000e-01</parameter> 2809<parameter name="time_step" condition="au">3.0000000000e-01</parameter> 2810<parameter name="timestep" condition="au">3.0000000000e-01</parameter> 2811<parameter name="use_drift" condition="string">yes</parameter> 2812<parameter name="usedrift" condition="string">yes</parameter> 2813<parameter name="walkers" condition="int">16</parameter> 2814<parameter name="warmup_steps" condition="int">100</parameter> 2815<parameter name="warmupsteps" condition="int">100</parameter> 2816 DumpConfig==false Nothing (configurations, state) will be saved. 2817 Walker Samples are dumped every 101 steps. 2818</vmc> 2819 2820 TraceManager::put() 1 2821 traces requested : 0 2822 method allows traces : 1 2823 traces available : 0 2824 2825 EstimatorManager::add replace LocalEnergy estimator. 2826 Cannot make clones again. Use existing 16 clones 2827 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2828 PbyP moves with drift, using VMCUpdatePbyPWithDriftFast 2829 2830 Total Sample Size =0 2831 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2832 Anonymous Buffer size per walker 944 2833MEMORY increase 0 MB VMCSingleOMP::resetRun 2834==================================================== 2835 SimpleFixedNodeBranch::finalize after a VMC block 2836 QMC counter = 8 2837 time step = 0.3 2838 reference energy = -17.2485 2839 reference variance = 0.543873 2840==================================================== 2841 QMC Execution time = 6.9470657663e+00 secs 2842Creating DMCMP for the qmc driver 2843 2844========================================================= 2845 Start DMCOMP 2846 File Root H2O.s009 append = no 2847========================================================= 2848Using existing walkers 2849 Resetting Properties of the walkers 1 x 14 2850 2851 TraceManager::put() 1 2852 traces requested : 0 2853 method allows traces : 1 2854 traces available : 0 2855 2856 EstimatorManager::add replace LocalEnergy estimator. 2857 DMCOMP::resetUpdateEngines 2858 Cannot make clones again. Use existing 16 clones 2859 Total number of walkers: 5.1200000000e+02 2860 Total weight: 5.1200000000e+02 2861 Creating WalkerController: target number of walkers = 960 2862 Using WalkerControlMPI for dynamic population control. 2863 START ALL OVER 2864 WalkerControlBase parameters 2865 maxCopy = 2 2866 Max Walkers per node 61 2867 Min Walkers per node 7 2868 QMC counter = 9 2869 time step = 1.0000000000e-02 2870 effective time step = 1.0000000000e-02 2871 trial energy = -1.7248495371e+01 2872 reference energy = -1.7248495371e+01 2873 Feedback = 1.0000000000e+00 2874 reference variance = 5.4387317167e-01 2875 target walkers = 960 2876 branch cutoff = 5.0000000000e+01 7.5000000000e+01 2877 Max and mimum walkers per node= 61 7 2878 QMC Status (BranchMode) = 0000001101 2879 Total number of walkers: 1.0240000000e+03 2880 Total weight: 1.0240000000e+03 2881 Initial partition of walkers on a node: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 2882 Updates by particle-by-particle moves using fast gradient version 2883 DMC moves are rejected when a node crossing is detected 2884SimpleFixedNodeBranch::checkParameters 2885 Average Energy of a population = -17.272 2886 Energy Variance = 0.461725 2887 2888 Fluctuating population 2889 Persisent walkers are killed after 1 MC sweeps 2890 BranchInterval = 1 2891 Steps per block = 100 2892 Number of blocks = 100 2893 2894 DMC Engine Initialization = 3.0387767500e-02 secs 2895 2896 Warmup is completed after 100 2897 2898 TauEff = 9.8873762165e-03 2899 TauEff/Tau = 9.8873762165e-01 2900 Etrial = -1.7308647019e+01 2901 Running average of energy = -1.7269673925e+01 2902 Variance = 2.1308315028e-01 2903branch cutoff = 1.0000000000e+01 1.5000000000e+01 2904==================================================== 2905 SimpleFixedNodeBranch::finalize after a DMC block 2906 QMC counter = 9 2907 time step = 0.01 2908 effective time step = 0.00988791 2909 trial energy = -17.261 2910 reference energy = -17.262 2911 reference variance = 0.213083 2912 target walkers = 960 2913 branch cutoff = 10 15 2914 Max and mimum walkers per node= 61 7 2915 Feedback = 1 2916 QMC Status (BranchMode) = 0000001111 2917==================================================== 2918 QMC Execution time = 1.2676555303e+02 secs 2919 Total Execution time = 4.0271298879e+02 secs 2920 2921========================================================= 2922 A new xml input file : H2O.s009.cont.xml 2923