1 Input file(s): optm.xml 2 3===================================================== 4 QMCPACK 1.0.0 5 6 (c) Copyright 2003- QMCPACK developers 7 8 Subversion branch 6925 9 Last modified 2016-05-18 12:43:30 -0400 (Wed, 18 May 2016) 10===================================================== 11 Global options 12 async_swap=0 : using blocking send/recv for walker swaps 13 14 MPI Nodes = 320 15 MPI Nodes per group = 320 16 MPI Group ID = 0 17 OMP_NUM_THREADS = 1 18 19 Input XML = optm.xml 20 21 Project = jopt-h2o 22 date = 2016-05-18 23:06:50 EDT 23 host = nid17235 24 user = auser 25 26 DO NOT READ DENSITY 27 Offset for the random number seeds based on time 458 28 Random number offset = 458 seeds = 3257-5939 29 Creating e particleset 30 All the species have the same mass 1 31Particles are grouped. Safe to use groups 32e 33 Creating ion0 particleset 34 All the species have the same mass 1 35Particles are grouped. Safe to use groups 36ion0 37 Adding WavefunctionFactory for psi0 38Using MolecularBasisBuilder<NGOBuilder> 39<input node="basisset" name="LCAOBSet"/> 40 Distance table for AA: source/target = e 41 PBC=open Orthorhombic=NA 42 using Cartesian coordinates with 43 ... ParticleSet::addTable Create Table #0 e_e 44 Distance table for AB: source = ion0 target = e 45 PBC=open Orthorhombic=NA 46 using Cartesian coordinates 47 ... ParticleSet::addTable Create Table #1 ion0_e 48<input node="atomicBasisSet" name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="O" normalized="no"/> 49 AO BasisSet for O 50 Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess 51Using log grid with default values: ri = 1e-06 rf = 100 npts = 1001 52 R(n,l,m,s) 0 0 0 0 53Expanding Ylm (angular function) according to Gamess using cartesian gaussians 54 Gaussian exponent = 0.125346 55 contraction=0.055741 nomralized contraction = 0.0296669 56 Gaussian exponent = 0.268022 57 contraction=0.304848 nomralized contraction = 0.286897 58 Gaussian exponent = 0.573098 59 contraction=0.453752 nomralized contraction = 0.755101 60 Gaussian exponent = 1.22543 61 contraction=0.295926 nomralized contraction = 0.870791 62 Gaussian exponent = 2.62028 63 contraction=0.019567 nomralized contraction = 0.101812 64 Gaussian exponent = 5.60282 65 contraction=-0.128627 nomralized contraction = -1.18345 66 Gaussian exponent = 11.9802 67 contraction=0.012024 nomralized contraction = 0.19562 68 Gaussian exponent = 25.6168 69 contraction=0.000407 nomralized contraction = 0.0117085 70 Gaussian exponent = 54.7752 71 contraction=-7.59999e-05 nomralized contraction = -0.00386604 72Adding 1 cartesian gaussian orbitals for l= 0 73 R(n,l,m,s) 1 0 0 0 74Expanding Ylm (angular function) according to Gamess using cartesian gaussians 75 Gaussian exponent = 1.68663 76 contraction=1 nomralized contraction = 3.73922 77 Setting GridManager of 1 radial orbital to false 78Adding 1 cartesian gaussian orbitals for l= 0 79 R(n,l,m,s) 2 0 0 0 80Expanding Ylm (angular function) according to Gamess using cartesian gaussians 81 Gaussian exponent = 0.237997 82 contraction=1 nomralized contraction = 0.860882 83 Setting GridManager of 2 radial orbital to false 84Adding 1 cartesian gaussian orbitals for l= 0 85 R(n,l,m,s) 3 1 0 0 86Expanding Ylm (angular function) according to Gamess using cartesian gaussians 87 Gaussian exponent = 0.083598 88 contraction=0.044958 nomralized contraction = 0.00589571 89 Gaussian exponent = 0.167017 90 contraction=0.150175 nomralized contraction = 0.046777 91 Gaussian exponent = 0.333673 92 contraction=0.255999 nomralized contraction = 0.189397 93 Gaussian exponent = 0.666627 94 contraction=0.281879 nomralized contraction = 0.495337 95 Gaussian exponent = 1.33182 96 contraction=0.242835 nomralized contraction = 1.01356 97 Gaussian exponent = 2.66076 98 contraction=0.161134 nomralized contraction = 1.59746 99 Gaussian exponent = 5.31578 100 contraction=0.082308 nomralized contraction = 1.93814 101 Gaussian exponent = 10.6201 102 contraction=0.039899 nomralized contraction = 2.23155 103 Gaussian exponent = 21.2173 104 contraction=0.004679 nomralized contraction = 0.621585 105 Setting GridManager of 3 radial orbital to false 106Adding 3 cartesian gaussian orbitals for l= 1 107 R(n,l,m,s) 4 1 0 0 108Expanding Ylm (angular function) according to Gamess using cartesian gaussians 109 Gaussian exponent = 0.184696 110 contraction=1 nomralized contraction = 0.353229 111 Setting GridManager of 4 radial orbital to false 112Adding 3 cartesian gaussian orbitals for l= 1 113 R(n,l,m,s) 5 1 0 0 114Expanding Ylm (angular function) according to Gamess using cartesian gaussians 115 Gaussian exponent = 0.600621 116 contraction=1 nomralized contraction = 1.54254 117 Setting GridManager of 5 radial orbital to false 118Adding 3 cartesian gaussian orbitals for l= 1 119 R(n,l,m,s) 6 2 0 0 120Expanding Ylm (angular function) according to Gamess using cartesian gaussians 121 Gaussian exponent = 0.66934 122 contraction=1 nomralized contraction = 1.29244 123 Setting GridManager of 6 radial orbital to false 124Adding 6 cartesian gaussian orbitals for l= 2 125 R(n,l,m,s) 7 2 0 0 126Expanding Ylm (angular function) according to Gamess using cartesian gaussians 127 Gaussian exponent = 2.40428 128 contraction=1 nomralized contraction = 12.113 129 Setting GridManager of 7 radial orbital to false 130Adding 6 cartesian gaussian orbitals for l= 2 131 R(n,l,m,s) 8 3 0 0 132Expanding Ylm (angular function) according to Gamess using cartesian gaussians 133 Gaussian exponent = 1.4231 134 contraction=1 nomralized contraction = 4.36308 135 Setting GridManager of 8 radial orbital to false 136Adding 10 cartesian gaussian orbitals for l= 3 137 Maximu Angular Momentum = 3 138 Number of Radial functors = 9 139 Basis size = 34 140 141<input node="atomicBasisSet" name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="H" normalized="no"/> 142 AO BasisSet for H 143 Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess 144Using log grid with default values: ri = 1e-06 rf = 100 npts = 1001 145 R(n,l,m,s) 0 0 0 0 146Expanding Ylm (angular function) according to Gamess using cartesian gaussians 147 Gaussian exponent = 8.70089 148 contraction=0.0627182 nomralized contraction = 0.802752 149 Gaussian exponent = 1.95552 150 contraction=0.261959 nomralized contraction = 1.09445 151 Gaussian exponent = 0.559044 152 contraction=0.75701 nomralized contraction = 1.23652 153Adding 1 cartesian gaussian orbitals for l= 0 154 R(n,l,m,s) 1 0 0 0 155Expanding Ylm (angular function) according to Gamess using cartesian gaussians 156 Gaussian exponent = 0.164925 157 contraction=1 nomralized contraction = 0.653854 158 Setting GridManager of 1 radial orbital to false 159Adding 1 cartesian gaussian orbitals for l= 0 160 R(n,l,m,s) 2 0 0 0 161Expanding Ylm (angular function) according to Gamess using cartesian gaussians 162 Gaussian exponent = 0.0320625 163 contraction=1 nomralized contraction = 0.191431 164 Setting GridManager of 2 radial orbital to false 165Adding 1 cartesian gaussian orbitals for l= 0 166 R(n,l,m,s) 3 1 0 0 167Expanding Ylm (angular function) according to Gamess using cartesian gaussians 168 Gaussian exponent = 0.790074 169 contraction=1 nomralized contraction = 2.17305 170 Setting GridManager of 3 radial orbital to false 171Adding 3 cartesian gaussian orbitals for l= 1 172 R(n,l,m,s) 4 1 0 0 173Expanding Ylm (angular function) according to Gamess using cartesian gaussians 174 Gaussian exponent = 0.152351 175 contraction=1 nomralized contraction = 0.277679 176 Setting GridManager of 4 radial orbital to false 177Adding 3 cartesian gaussian orbitals for l= 1 178 R(n,l,m,s) 5 2 0 0 179Expanding Ylm (angular function) according to Gamess using cartesian gaussians 180 Gaussian exponent = 0.883818 181 contraction=1 nomralized contraction = 2.10215 182 Setting GridManager of 5 radial orbital to false 183Adding 6 cartesian gaussian orbitals for l= 2 184 Maximu Angular Momentum = 2 185 Number of Radial functors = 6 186 Basis size = 15 187 188Built BasisSetBuilder "LCAOBSet" of type molecularorbital 189Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur). 190spo_name = spo-up 191 Building SPOset spo-up with LCAOBSet basis set. 192Creating LCOrbitalSet with the input coefficients 193SPO coefficients are applied by a single dgemm (BLAS3) 194Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur). 195spo_name = spo-dn 196 Building SPOset spo-dn with LCAOBSet basis set. 197Creating LCOrbitalSet with the input coefficients 198SPO coefficients are applied by a single dgemm (BLAS3) 199Using Bryan's algorithm for MultiSlaterDeterminant expansion. 200Creating base determinant (up) for MSD expansion. 201Creating base determinant (down) for MSD expansion. 202Found determinant list. 203Reading CSFs. 204Found 416 terms in the MSD expansion. 205Norm of ci vector (sum of ci^2): 0.984588 206Norm of qchem ci vector (sum of qchem_ci^2): 0.984588 207Found 99 unique up determinants. 208Found 99 unique down determinants. 209Number of terms in pairs array: 56 210Number of terms in pairs array: 56 211CI coefficients are optimizable. 212 FermionWF=MultiSlaterDeterminantFast 213 BsplineJastrowBuilder adds a functor with cusp = -0.25 214 size = 10 parameters 215 cusp = -0.25 216 rcut = 10 217Parameter Name Value 218uu_0 0 1 1 ON 0 219uu_1 0 1 1 ON 1 220uu_2 0 1 1 ON 2 221uu_3 0 1 1 ON 3 222uu_4 0 1 1 ON 4 223uu_5 0 1 1 ON 5 224uu_6 0 1 1 ON 6 225uu_7 0 1 1 ON 7 226uu_8 0 1 1 ON 8 227uu_9 0 1 1 ON 9 228 BsplineJastrowBuilder adds a functor with cusp = -0.5 229 size = 10 parameters 230 cusp = -0.5 231 rcut = 10 232Parameter Name Value 233ud_0 0 1 1 ON 0 234ud_1 0 1 1 ON 1 235ud_2 0 1 1 ON 2 236ud_3 0 1 1 ON 3 237ud_4 0 1 1 ON 4 238ud_5 0 1 1 ON 5 239ud_6 0 1 1 ON 6 240ud_7 0 1 1 ON 7 241ud_8 0 1 1 ON 8 242ud_9 0 1 1 ON 9 243 244 Using BsplineBuilder for one-body jastrow with B-spline functions 245 ... ParticleSet::addTable Reuse Table #1 ion0_e 246 ... ParticleSet::addTable Reuse Table #1 ion0_e 247 size = 10 parameters 248 cusp = 0 249 rcut = 10 250Parameter Name Value 251eO_0 0 1 1 ON 0 252eO_1 0 1 1 ON 1 253eO_2 0 1 1 ON 2 254eO_3 0 1 1 ON 3 255eO_4 0 1 1 ON 4 256eO_5 0 1 1 ON 5 257eO_6 0 1 1 ON 6 258eO_7 0 1 1 ON 7 259eO_8 0 1 1 ON 8 260eO_9 0 1 1 ON 9 261 size = 10 parameters 262 cusp = 0 263 rcut = 10 264Parameter Name Value 265eH_0 0 1 1 ON 0 266eH_1 0 1 1 ON 1 267eH_2 0 1 1 ON 2 268eH_3 0 1 1 ON 3 269eH_4 0 1 1 ON 4 270eH_5 0 1 1 ON 5 271eH_6 0 1 1 ON 6 272eH_7 0 1 1 ON 7 273eH_8 0 1 1 ON 8 274eH_9 0 1 1 ON 9 275 ... ParticleSet::addTable Reuse Table #1 ion0_e 276Expected 26 parameters, but found 0 in PolynomialFunctor3D. 277Parameter Name Value 278uuO_0 0 1 1 ON 0 279uuO_1 0 1 1 ON 1 280uuO_2 0 1 1 ON 2 281uuO_3 0 1 1 ON 3 282uuO_4 0 1 1 ON 4 283uuO_5 0 1 1 ON 5 284uuO_6 0 1 1 ON 6 285uuO_7 0 1 1 ON 7 286uuO_8 0 1 1 ON 8 287uuO_9 0 1 1 ON 9 288uuO_10 0 1 1 ON 10 289uuO_11 0 1 1 ON 11 290uuO_12 0 1 1 ON 12 291uuO_13 0 1 1 ON 13 292uuO_14 0 1 1 ON 14 293uuO_15 0 1 1 ON 15 294uuO_16 0 1 1 ON 16 295uuO_17 0 1 1 ON 17 296uuO_18 0 1 1 ON 18 297uuO_19 0 1 1 ON 19 298uuO_20 0 1 1 ON 20 299uuO_21 0 1 1 ON 21 300uuO_22 0 1 1 ON 22 301uuO_23 0 1 1 ON 23 302uuO_24 0 1 1 ON 24 303uuO_25 0 1 1 ON 25 304Expected 26 parameters, but found 0 in PolynomialFunctor3D. 305Parameter Name Value 306udO_0 0 1 1 ON 0 307udO_1 0 1 1 ON 1 308udO_2 0 1 1 ON 2 309udO_3 0 1 1 ON 3 310udO_4 0 1 1 ON 4 311udO_5 0 1 1 ON 5 312udO_6 0 1 1 ON 6 313udO_7 0 1 1 ON 7 314udO_8 0 1 1 ON 8 315udO_9 0 1 1 ON 9 316udO_10 0 1 1 ON 10 317udO_11 0 1 1 ON 11 318udO_12 0 1 1 ON 12 319udO_13 0 1 1 ON 13 320udO_14 0 1 1 ON 14 321udO_15 0 1 1 ON 15 322udO_16 0 1 1 ON 16 323udO_17 0 1 1 ON 17 324udO_18 0 1 1 ON 18 325udO_19 0 1 1 ON 19 326udO_20 0 1 1 ON 20 327udO_21 0 1 1 ON 21 328udO_22 0 1 1 ON 22 329udO_23 0 1 1 ON 23 330udO_24 0 1 1 ON 24 331udO_25 0 1 1 ON 25 332Expected 26 parameters, but found 0 in PolynomialFunctor3D. 333Parameter Name Value 334uuH_0 0 1 1 ON 0 335uuH_1 0 1 1 ON 1 336uuH_2 0 1 1 ON 2 337uuH_3 0 1 1 ON 3 338uuH_4 0 1 1 ON 4 339uuH_5 0 1 1 ON 5 340uuH_6 0 1 1 ON 6 341uuH_7 0 1 1 ON 7 342uuH_8 0 1 1 ON 8 343uuH_9 0 1 1 ON 9 344uuH_10 0 1 1 ON 10 345uuH_11 0 1 1 ON 11 346uuH_12 0 1 1 ON 12 347uuH_13 0 1 1 ON 13 348uuH_14 0 1 1 ON 14 349uuH_15 0 1 1 ON 15 350uuH_16 0 1 1 ON 16 351uuH_17 0 1 1 ON 17 352uuH_18 0 1 1 ON 18 353uuH_19 0 1 1 ON 19 354uuH_20 0 1 1 ON 20 355uuH_21 0 1 1 ON 21 356uuH_22 0 1 1 ON 22 357uuH_23 0 1 1 ON 23 358uuH_24 0 1 1 ON 24 359uuH_25 0 1 1 ON 25 360Expected 26 parameters, but found 0 in PolynomialFunctor3D. 361Parameter Name Value 362udH_0 0 1 1 ON 0 363udH_1 0 1 1 ON 1 364udH_2 0 1 1 ON 2 365udH_3 0 1 1 ON 3 366udH_4 0 1 1 ON 4 367udH_5 0 1 1 ON 5 368udH_6 0 1 1 ON 6 369udH_7 0 1 1 ON 7 370udH_8 0 1 1 ON 8 371udH_9 0 1 1 ON 9 372udH_10 0 1 1 ON 10 373udH_11 0 1 1 ON 11 374udH_12 0 1 1 ON 12 375udH_13 0 1 1 ON 13 376udH_14 0 1 1 ON 14 377udH_15 0 1 1 ON 15 378udH_16 0 1 1 ON 16 379udH_17 0 1 1 ON 17 380udH_18 0 1 1 ON 18 381udH_19 0 1 1 ON 19 382udH_20 0 1 1 ON 20 383udH_21 0 1 1 ON 21 384udH_22 0 1 1 ON 22 385udH_23 0 1 1 ON 23 386udH_24 0 1 1 ON 24 387udH_25 0 1 1 ON 25 388 QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian 389 ... ParticleSet::addTable Reuse Table #0 e_e 390 QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian 391QMCHamiltonian::addOperatorType added type coulomb named ElecElec 392 393 ECPotential builder for pseudopotential 394 395 Adding pseudopotential for O 396 Linear grid ri=0 rf=10 npts = 10001 397 ECPComponentBuilder::buildSemiLocalAndLocal 398 Assuming Hartree unit 399 Number of angular momentum channels 2 400 Maximum angular momentum channel 1 401 Creating a Linear Grid Rmax=1.30534 402 Using global grid with delta = 0.001 403 Making L=1 a local potential with a radial cutoff of 9.998 404 NonLocalECPComponent::resize_warrays 405 Non-local pseudopotential parameters 406 Maximum angular mementum = 0 407 Number of non-local channels = 1 408 l(0)=0 409 Cutoff radius = 1.306 410 Spherical grids and weights: 411 1 0 0 0.08333333333 412 -1 1.224646799e-16 0 0.08333333333 413 0.4472135955 0.894427191 0 0.08333333333 414 -0.4472135955 0.7236067977 0.5257311121 0.08333333333 415 0.4472135955 0.2763932023 0.8506508084 0.08333333333 416 -0.4472135955 -0.2763932023 0.8506508084 0.08333333333 417 0.4472135955 -0.7236067977 0.5257311121 0.08333333333 418 -0.4472135955 -0.894427191 1.095357397e-16 0.08333333333 419 0.4472135955 -0.7236067977 -0.5257311121 0.08333333333 420 -0.4472135955 -0.2763932023 -0.8506508084 0.08333333333 421 0.4472135955 0.2763932023 -0.8506508084 0.08333333333 422 -0.4472135955 0.7236067977 -0.5257311121 0.08333333333 423 Maximum cutoff radius 1.306 424 425 Adding pseudopotential for H 426 Linear grid ri=0 rf=10 npts = 10001 427 ECPComponentBuilder::buildSemiLocalAndLocal 428 Assuming Hartree unit 429 Only one vps is found. Set the local component=0 430 Number of angular momentum channels 1 431 Maximum angular momentum channel 0 432 Creating a Linear Grid Rmax=1.16639 433 Using global grid with delta = 0.001 434 Making L=0 a local potential with a radial cutoff of 9.998 435 ... ParticleSet::addTable Reuse Table #1 ion0_e 436 QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian 437 ... ParticleSet::addTable Reuse Table #1 ion0_e 438 ... ParticleSet::addTable Reuse Table #1 ion0_e 439 440 Using NonLocalECP potential 441 Maximum grid on a sphere for NonLocalECPotential: 12 442 QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian 443QMCHamiltonian::addOperatorType added type pseudo named ELEMENT-ECP 444 Distance table for AA: source/target = ion0 445 PBC=open Orthorhombic=NA 446 using Cartesian coordinates with 447 ... ParticleSet::addTable Create Table #0 ion0_ion0 448 QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian 449QMCHamiltonian::addOperatorType added type coulomb named IonIon 450 451 QMCHamiltonian::add2WalkerProperty added 452 5 to P::PropertyList 453 0 to P::Collectables 454 starting Index of the observables in P::PropertyList = 9 455 Hamiltonian disables VirtualMoves 456<init source="ion0" target="e"> 457 ... ParticleSet::addTable Reuse Table #0 ion0_ion0 458</init> 459ParticleSetPool::randomize 460========================================================= 461 Summary of QMC systems 462========================================================= 463ParticleSetPool has: 464 465 ParticleSet e : 0 4 8 466 467 8 468 469 u -6.3759010216e-01 4.7594812887e-02 3.3934585640e-01 470 u -6.3576180474e-01 -3.2616853324e-03 -3.4603222954e-01 471 u -2.0388207846e-01 6.6071096220e-01 2.1409142286e-01 472 u 1.9672304210e-01 -1.6189574893e+00 4.3716351948e-01 473 d -2.5458625694e-01 -6.1210777496e-01 -2.9060613285e-01 474 d -9.9593228881e-02 6.2249439593e-01 -3.5570202506e-01 475 d 3.7489261844e-02 -6.8291201791e-01 -2.3699735415e-01 476 d 5.7083166078e-01 1.8329337095e+00 9.1707830901e-01 477 478 ParticleSet ion0 : 0 1 3 479 480 3 481 482 O 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 483 H -0.0000000000e+00 -1.4308249289e+00 1.1078707576e+00 484 H 0.0000000000e+00 1.4308249289e+00 1.1078707576e+00 485 486 Hamiltonian h0 487 Kinetic Kinetic energy 488 ElecElec CoulombAA source/target e 489 490 LocalECP LocalECPotential: ion0 491 NonLocalECP NonLocalECPotential: ion0 492 IonIon CoulombAA source/target ion0 493 494Loop execution max-interations = 10 495 496========================================================= 497 Start QMCFixedSampleLinearOptimize 498 File Root jopt-h2o.s000 append = no 499========================================================= 500 Skip QMCDriver::putQMCInfo 501 Resetting Properties of the walkers 1 x 14 502 Adding 1 walkers to 0 existing sets 503 Total number of walkers: 3.2000000000e+02 504 Total weight: 3.2000000000e+02 505 506========================================================= 507 Start VMCSingleOMP 508 File Root jopt-h2o.s000 append = no 509========================================================= 510 Using the current 1 walkers. 511 Total number of walkers: 3.2000000000e+02 512 Total weight: 3.2000000000e+02 513 Resetting Properties of the walkers 1 x 14 514 515<vmc function="put"> 516 qmc_counter=0 my_counter=0 517 time step = 5.0000000000e-01 518 blocks = 100 519 steps = 2 520 substeps = 20 521 current = 0 522 target samples = 5.1200000000e+04 523 walkers/mpi = 1 524 525 stepsbetweensamples = 1 526<parameter name="blocks" condition="int">100</parameter> 527<parameter name="check_properties" condition="int">100</parameter> 528<parameter name="checkproperties" condition="int">100</parameter> 529<parameter name="current" condition="int">0</parameter> 530<parameter name="dmcwalkersperthread" condition="real">1.6000000000e+02</parameter> 531<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 532<parameter name="record_configs" condition="int">0</parameter> 533<parameter name="record_walkers" condition="int">1</parameter> 534<parameter name="recordconfigs" condition="int">0</parameter> 535<parameter name="recordwalkers" condition="int">1</parameter> 536<parameter name="rewind" condition="int">0</parameter> 537<parameter name="samples" condition="real">5.1200000000e+04</parameter> 538<parameter name="samplesperthread" condition="real">1.6000000000e+02</parameter> 539<parameter name="steps" condition="int">2</parameter> 540<parameter name="stepsbetweensamples" condition="int">1</parameter> 541<parameter name="store_configs" condition="int">0</parameter> 542<parameter name="storeconfigs" condition="int">0</parameter> 543<parameter name="sub_steps" condition="int">20</parameter> 544<parameter name="substeps" condition="int">20</parameter> 545<parameter name="tau" condition="au">5.0000000000e-01</parameter> 546<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 547<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 548<parameter name="use_drift" condition="string">yes</parameter> 549<parameter name="usedrift" condition="string">yes</parameter> 550<parameter name="walkers" condition="int">1</parameter> 551<parameter name="warmup_steps" condition="int">25</parameter> 552<parameter name="warmupsteps" condition="int">25</parameter> 553 DumpConfig==false Nothing (configurations, state) will be saved. 554 Walker Samples are dumped every 1 steps. 555</vmc> 556 Using QMCCostFunctionOMP::QMCCostFunctionOMP 557<optimization-report> 558<vmc stage="main" blocks="100"> 559 Initial partition of walkers 0 1 560 PbyP moves with drift, using VMCUpdatePbyPWithDriftFast 561 562 Total Sample Size =51200 563 Walker distribution on root = 0 1 564 Anonymous Buffer size per walker 5587 565MEMORY increase 0 MB VMCSingleOMP::resetRun 566==================================================== 567 SimpleFixedNodeBranch::finalize after a VMC block 568 QMC counter = 0 569 time step = 0.5 570 reference energy = -17.1646 571 reference variance = 0.857068 572==================================================== 573 Execution time = 3.3147436480e+00 574</vmc> 575<opt stage="setup"> 576 <log> 577 Reading configurations from h5FileRoot jopt-h2o.s000 578 QMCCostFunctionOMP is created with 1 579 Loading configuration from MCWalkerConfiguration::SampleStack 580 number of walkers before load 1 581 Using Nonlocal PP in Opt: NonLocalECP 582 number of walkers after load: 160 583Using buffers for temporary storage in QMCCostFunction. 584 585Memory usage: 586Linear method (approx matrix usage: 4*N^2): 2.0160320000e+00 MB 587Deriv,HDerivRecord: 9.6384000000e-01 MB 588Buffer memory cost: MB/walker MB/total 589Orbitals only: 2.3040000000e-03 3.6864000000e-01 590Orbitals + dervs: 1.1520000000e-02 1.8432000000e+00 591Inverse: 2.5600000000e-04 4.0960000000e-02 592Determinants: 2.6928000000e-02 4.3084800000e+00 593 VMC Eavg = -1.7146043288e+01 594 VMC Evar = 9.8323472520e-01 595 Total weights = 5.1200000000e+04 596 Execution time = 5.0557758300e-01 597 </log> 598</opt> 599<opt stage="main" walkers="51200"> 600 <log> 601Iteration: 1/1 602od_largest 7.0114565374e+07 603 stabilityBase -6.0000000000e+00 604 stabilizerScale 2.0000000000e+00 605 Using XS:-6.0000000000e+00 0 0 606ERROR CostFunction-> Number of Effective Walkers is too small 1.7493767924e+00 NumWalkersEff/NumSamples 3.4167515477e-05 607ERROR CostFunction-> Number of Effective Walkers is too small 1.0000038027e+00 NumWalkersEff/NumSamples 1.9531324271e-05 608ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 609ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 610ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 611ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 612 Failed Step. Largest LM parameter change:2.3898804172e+02 613ERROR Using XS:-4.0000000000e+00 1 0 614ERROR CostFunction-> Number of Effective Walkers is too small 1.5602244369e+00 NumWalkersEff/NumSamples 3.0473133533e-05 615ERROR CostFunction-> Number of Effective Walkers is too small 1.0000031735e+00 NumWalkersEff/NumSamples 1.9531311982e-05 616ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 617ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 618ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 619ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 620 Failed Step. Largest LM parameter change:2.4208109470e+02 621ERROR Using XS:-2.0000000000e+00 2 0 622ERROR CostFunction-> Number of Effective Walkers is too small 1.0534187440e+00 NumWalkersEff/NumSamples 2.0574584843e-05 623ERROR CostFunction-> Number of Effective Walkers is too small 1.0000006287e+00 NumWalkersEff/NumSamples 1.9531262279e-05 624ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 625ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 626ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 627ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 628 Failed Step. Largest LM parameter change:2.7014211056e+02 629ERROR Using XS:0.0000000000e+00 3 0 630ERROR CostFunction-> Number of Effective Walkers is too small 1.0000036453e+00 NumWalkersEff/NumSamples 1.9531321198e-05 631ERROR CostFunction-> Number of Effective Walkers is too small 1.5541600803e+00 NumWalkersEff/NumSamples 3.0354689069e-05 632ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 633ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 634ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 635ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 636 Failed Step. Largest LM parameter change:2.4266866030e+02 637ERROR Using XS:2.0000000000e+00 4 0 638 Good Step. Largest LM parameter change:1.5755650551e+00 639 OldCost: -1.6239579387e+01 NewCost: -1.6373195938e+01 Delta Cost:-1.3361655110e-01 640 Current ene: -1.7246825643e+01 641 Current var: 2.2576844986e-01 642 Current ene_urw: -1.7226728874e+01 643 Current var_urw: 7.6553217633e-01 644Setting new Parameters 645ERROR Execution time = 1.0662961465e+01 646 </log> 647 <optVariables href="jopt-h2o.s000.opt.xml"> 648CSFcoeff_1 -4.7073488752e-02 3 1 ON 0 649CSFcoeff_2 3.9584634092e-02 3 1 ON 1 650CSFcoeff_3 -2.8088904640e-02 3 1 ON 2 651CSFcoeff_4 2.5693481320e-02 3 1 ON 3 652CSFcoeff_5 -2.6834988532e-02 3 1 ON 4 653CSFcoeff_6 -2.9963791041e-02 3 1 ON 5 654CSFcoeff_7 2.0387149508e-02 3 1 ON 6 655CSFcoeff_8 2.1901236388e-02 3 1 ON 7 656CSFcoeff_9 -2.6436602724e-02 3 1 ON 8 657CSFcoeff_10 -2.4309423812e-02 3 1 ON 9 658CSFcoeff_11 -1.7633658184e-02 3 1 ON 10 659CSFcoeff_12 1.9335667203e-02 3 1 ON 11 660CSFcoeff_13 2.8134044783e-02 3 1 ON 12 661CSFcoeff_14 -2.2206162914e-02 3 1 ON 13 662CSFcoeff_15 -2.5554798861e-02 3 1 ON 14 663CSFcoeff_16 -2.2473228884e-02 3 1 ON 15 664CSFcoeff_17 2.4167080742e-02 3 1 ON 16 665CSFcoeff_18 -2.2250834196e-02 3 1 ON 17 666CSFcoeff_19 -2.3328762244e-02 3 1 ON 18 667CSFcoeff_20 -1.6520926755e-02 3 1 ON 19 668CSFcoeff_21 2.1823738969e-02 3 1 ON 20 669CSFcoeff_22 -2.2695430756e-02 3 1 ON 21 670CSFcoeff_23 1.7823574354e-02 3 1 ON 22 671CSFcoeff_24 -1.9978161380e-02 3 1 ON 23 672CSFcoeff_25 1.6186687525e-02 3 1 ON 24 673CSFcoeff_26 7.5155107974e-03 3 1 ON 25 674CSFcoeff_27 -1.4138717556e-02 3 1 ON 26 675CSFcoeff_28 1.3150334541e-02 3 1 ON 27 676CSFcoeff_29 -2.0925231302e-02 3 1 ON 28 677CSFcoeff_30 1.6137025839e-02 3 1 ON 29 678CSFcoeff_31 -1.6925421075e-02 3 1 ON 30 679CSFcoeff_32 -1.2865315283e-02 3 1 ON 31 680CSFcoeff_33 1.2410344550e-02 3 1 ON 32 681CSFcoeff_34 -1.1691074163e-02 3 1 ON 33 682CSFcoeff_35 1.6359758079e-02 3 1 ON 34 683CSFcoeff_36 -1.1469673457e-02 3 1 ON 35 684CSFcoeff_37 1.8341957884e-02 3 1 ON 36 685CSFcoeff_38 -1.0562811642e-02 3 1 ON 37 686CSFcoeff_39 1.2837764354e-02 3 1 ON 38 687CSFcoeff_40 -1.3552535360e-02 3 1 ON 39 688CSFcoeff_41 7.0963545349e-03 3 1 ON 40 689CSFcoeff_42 -4.8396475056e-03 3 1 ON 41 690CSFcoeff_43 1.4403770268e-02 3 1 ON 42 691CSFcoeff_44 -1.1743727986e-02 3 1 ON 43 692CSFcoeff_45 -1.3529444261e-02 3 1 ON 44 693CSFcoeff_46 -8.1654118053e-03 3 1 ON 45 694CSFcoeff_47 1.0286201373e-02 3 1 ON 46 695CSFcoeff_48 -1.4890579938e-02 3 1 ON 47 696CSFcoeff_49 8.4721585823e-03 3 1 ON 48 697CSFcoeff_50 -8.5432107546e-03 3 1 ON 49 698CSFcoeff_51 -1.0984733416e-02 3 1 ON 50 699CSFcoeff_52 -7.0801497548e-03 3 1 ON 51 700CSFcoeff_53 -6.0927697440e-03 3 1 ON 52 701CSFcoeff_54 -1.0269266051e-02 3 1 ON 53 702CSFcoeff_55 9.0088782453e-03 3 1 ON 54 703CSFcoeff_56 6.7666722951e-03 3 1 ON 55 704CSFcoeff_57 -8.1101956283e-03 3 1 ON 56 705CSFcoeff_58 -6.9945761825e-03 3 1 ON 57 706CSFcoeff_59 8.5166247714e-03 3 1 ON 58 707CSFcoeff_60 -6.5512827412e-03 3 1 ON 59 708CSFcoeff_61 1.0220072243e-02 3 1 ON 60 709CSFcoeff_62 -6.7337583131e-03 3 1 ON 61 710CSFcoeff_63 1.0350651611e-02 3 1 ON 62 711CSFcoeff_64 9.3368476890e-03 3 1 ON 63 712CSFcoeff_65 -5.9241006691e-03 3 1 ON 64 713CSFcoeff_66 -8.0079805951e-03 3 1 ON 65 714CSFcoeff_67 7.3739155628e-03 3 1 ON 66 715CSFcoeff_68 -7.5014992759e-03 3 1 ON 67 716CSFcoeff_69 -8.5017646366e-03 3 1 ON 68 717CSFcoeff_70 -7.9039150667e-03 3 1 ON 69 718CSFcoeff_71 3.3276748550e-03 3 1 ON 70 719CSFcoeff_72 -6.3699609712e-03 3 1 ON 71 720CSFcoeff_73 -4.6755789921e-03 3 1 ON 72 721CSFcoeff_74 7.8820266484e-03 3 1 ON 73 722CSFcoeff_75 -5.3851563545e-03 3 1 ON 74 723CSFcoeff_76 -5.5501363727e-03 3 1 ON 75 724CSFcoeff_77 6.9101780901e-03 3 1 ON 76 725CSFcoeff_78 9.3203947747e-03 3 1 ON 77 726CSFcoeff_79 8.4344776933e-03 3 1 ON 78 727CSFcoeff_80 -6.2915266536e-03 3 1 ON 79 728CSFcoeff_81 -7.8228151352e-03 3 1 ON 80 729CSFcoeff_82 -5.1169710151e-03 3 1 ON 81 730CSFcoeff_83 9.4674015464e-03 3 1 ON 82 731CSFcoeff_84 4.3876141609e-03 3 1 ON 83 732CSFcoeff_85 9.5335041859e-03 3 1 ON 84 733CSFcoeff_86 5.1195812469e-03 3 1 ON 85 734CSFcoeff_87 6.6543576133e-03 3 1 ON 86 735CSFcoeff_88 -4.0534139427e-03 3 1 ON 87 736CSFcoeff_89 7.9100428951e-03 3 1 ON 88 737CSFcoeff_90 -3.7793188290e-03 3 1 ON 89 738CSFcoeff_91 6.5166500305e-03 3 1 ON 90 739CSFcoeff_92 6.2282044011e-03 3 1 ON 91 740CSFcoeff_93 5.4485428071e-03 3 1 ON 92 741CSFcoeff_94 4.4835861674e-03 3 1 ON 93 742CSFcoeff_95 -6.6251300432e-03 3 1 ON 94 743CSFcoeff_96 -5.0097588243e-03 3 1 ON 95 744CSFcoeff_97 2.6315966986e-03 3 1 ON 96 745CSFcoeff_98 -2.5953650068e-03 3 1 ON 97 746CSFcoeff_99 7.6952982262e-03 3 1 ON 98 747CSFcoeff_100 5.7565061933e-03 3 1 ON 99 748CSFcoeff_101 -5.9199238346e-03 3 1 ON 100 749CSFcoeff_102 3.4297760680e-03 3 1 ON 101 750CSFcoeff_103 6.8845925630e-03 3 1 ON 102 751CSFcoeff_104 -4.9360218821e-03 3 1 ON 103 752CSFcoeff_105 -5.9813523793e-03 3 1 ON 104 753CSFcoeff_106 -3.8848489849e-03 3 1 ON 105 754CSFcoeff_107 6.9338859448e-03 3 1 ON 106 755uu_0 3.3411201691e-01 1 1 ON 107 756uu_1 1.7547732350e-01 1 1 ON 108 757uu_2 1.2915207966e-01 1 1 ON 109 758uu_3 1.1804204962e-01 1 1 ON 110 759uu_4 1.0897481626e-01 1 1 ON 111 760uu_5 9.1545509818e-02 1 1 ON 112 761uu_6 7.7886853969e-02 1 1 ON 113 762uu_7 8.2081232547e-02 1 1 ON 114 763uu_8 6.3007244691e-02 1 1 ON 115 764uu_9 6.0014935204e-02 1 1 ON 116 765ud_0 5.1086940626e-01 1 1 ON 117 766ud_1 2.2024496880e-01 1 1 ON 118 767ud_2 1.4175683464e-01 1 1 ON 119 768ud_3 1.1135613011e-01 1 1 ON 120 769ud_4 9.7889169179e-02 1 1 ON 121 770ud_5 8.9415450926e-02 1 1 ON 122 771ud_6 8.2356669845e-02 1 1 ON 123 772ud_7 6.3426315424e-02 1 1 ON 124 773ud_8 6.5460786652e-02 1 1 ON 125 774ud_9 6.2335993734e-02 1 1 ON 126 775eO_0 -1.5755650551e+00 1 1 ON 127 776eO_1 -1.3981996043e+00 1 1 ON 128 777eO_2 -1.0143877186e+00 1 1 ON 129 778eO_3 -7.1744412123e-01 1 1 ON 130 779eO_4 -5.7323982436e-01 1 1 ON 131 780eO_5 -4.4669244162e-01 1 1 ON 132 781eO_6 -3.8600686506e-01 1 1 ON 133 782eO_7 -4.0004120495e-01 1 1 ON 134 783eO_8 -4.3986550814e-01 1 1 ON 135 784eO_9 -4.4138147797e-01 1 1 ON 136 785eH_0 -3.5220692339e-01 1 1 ON 137 786eH_1 -2.7438285421e-01 1 1 ON 138 787eH_2 -2.3912926949e-01 1 1 ON 139 788eH_3 -1.7393871288e-01 1 1 ON 140 789eH_4 -1.0596217430e-01 1 1 ON 141 790eH_5 -7.3375541278e-02 1 1 ON 142 791eH_6 -8.8238638496e-02 1 1 ON 143 792eH_7 -6.8384332472e-02 1 1 ON 144 793eH_8 -7.5083245251e-02 1 1 ON 145 794eH_9 8.8498493328e-02 1 1 ON 146 795uuO_0 -6.9532350207e-07 1 1 ON 147 796uuO_1 -5.7821920124e-06 1 1 ON 148 797uuO_2 -4.0101531883e-08 1 1 ON 149 798uuO_3 3.7814527232e-06 1 1 ON 150 799uuO_4 4.6077136887e-07 1 1 ON 151 800uuO_5 2.9787414075e-06 1 1 ON 152 801uuO_6 -1.5495404790e-05 1 1 ON 153 802uuO_7 2.0330243628e-05 1 1 ON 154 803uuO_8 1.7741877426e-06 1 1 ON 155 804uuO_9 9.9957292275e-06 1 1 ON 156 805uuO_10 3.2644549120e-06 1 1 ON 157 806uuO_11 -1.4819296568e-05 1 1 ON 158 807uuO_12 9.9778401509e-07 1 1 ON 159 808uuO_13 -1.1703553296e-05 1 1 ON 160 809uuO_14 -2.5055332646e-07 1 1 ON 161 810uuO_15 -3.5302108819e-08 1 1 ON 162 811uuO_16 1.9679423022e-06 1 1 ON 163 812uuO_17 -1.8181750726e-05 1 1 ON 164 813uuO_18 1.7189461215e-05 1 1 ON 165 814uuO_19 -2.1895892676e-06 1 1 ON 166 815uuO_20 5.1134112758e-06 1 1 ON 167 816uuO_21 -2.5751381885e-06 1 1 ON 168 817uuO_22 4.2323419578e-07 1 1 ON 169 818uuO_23 -1.1527324007e-06 1 1 ON 170 819uuO_24 6.0600042147e-07 1 1 ON 171 820uuO_25 -1.0824557915e-07 1 1 ON 172 821udO_0 9.8322350889e-07 1 1 ON 173 822udO_1 1.9112812488e-05 1 1 ON 174 823udO_2 1.4071322059e-05 1 1 ON 175 824udO_3 -1.1191316892e-05 1 1 ON 176 825udO_4 -4.6056630509e-06 1 1 ON 177 826udO_5 -1.1417952288e-06 1 1 ON 178 827udO_6 3.1745033293e-05 1 1 ON 179 828udO_7 -8.1504595770e-06 1 1 ON 180 829udO_8 1.8677952852e-05 1 1 ON 181 830udO_9 -2.0563760786e-05 1 1 ON 182 831udO_10 -7.5988144183e-06 1 1 ON 183 832udO_11 -7.8764300576e-06 1 1 ON 184 833udO_12 -5.6352745001e-06 1 1 ON 185 834udO_13 1.1667841769e-05 1 1 ON 186 835udO_14 3.6466630239e-06 1 1 ON 187 836udO_15 2.1076432557e-07 1 1 ON 188 837udO_16 3.3482865604e-05 1 1 ON 189 838udO_17 6.8157135398e-06 1 1 ON 190 839udO_18 9.3353989010e-07 1 1 ON 191 840udO_19 2.5724231576e-06 1 1 ON 192 841udO_20 -1.2538354934e-05 1 1 ON 193 842udO_21 3.6741749098e-07 1 1 ON 194 843udO_22 -3.7050326967e-07 1 1 ON 195 844udO_23 4.1509868945e-06 1 1 ON 196 845udO_24 -5.5037372873e-07 1 1 ON 197 846udO_25 1.2288039280e-07 1 1 ON 198 847uuH_0 -3.5775584228e-06 1 1 ON 199 848uuH_1 2.7151887370e-05 1 1 ON 200 849uuH_2 2.0942543454e-05 1 1 ON 201 850uuH_3 -4.3419363739e-06 1 1 ON 202 851uuH_4 -3.7244638860e-06 1 1 ON 203 852uuH_5 -1.6732374315e-06 1 1 ON 204 853uuH_6 5.4254582740e-05 1 1 ON 205 854uuH_7 -1.8888438127e-05 1 1 ON 206 855uuH_8 1.3875963782e-05 1 1 ON 207 856uuH_9 -3.3424087727e-05 1 1 ON 208 857uuH_10 -2.0031709219e-06 1 1 ON 209 858uuH_11 -9.5618575059e-06 1 1 ON 210 859uuH_12 -3.1073541153e-06 1 1 ON 211 860uuH_13 6.8839828600e-06 1 1 ON 212 861uuH_14 3.5341384625e-07 1 1 ON 213 862uuH_15 2.7640618427e-07 1 1 ON 214 863uuH_16 4.4180236273e-05 1 1 ON 215 864uuH_17 -1.2426294001e-05 1 1 ON 216 865uuH_18 1.0766474925e-05 1 1 ON 217 866uuH_19 4.6211155732e-07 1 1 ON 218 867uuH_20 -1.0507834123e-05 1 1 ON 219 868uuH_21 -7.7951307666e-07 1 1 ON 220 869uuH_22 -6.2681579284e-08 1 1 ON 221 870uuH_23 2.9944817120e-06 1 1 ON 222 871uuH_24 -9.2493296160e-08 1 1 ON 223 872uuH_25 2.7580381779e-08 1 1 ON 224 873udH_0 -1.4569635713e-06 1 1 ON 225 874udH_1 -7.3483680721e-06 1 1 ON 226 875udH_2 6.3192116106e-06 1 1 ON 227 876udH_3 1.2317318380e-06 1 1 ON 228 877udH_4 -2.0454549277e-06 1 1 ON 229 878udH_5 1.2417366045e-06 1 1 ON 230 879udH_6 -8.2230587442e-06 1 1 ON 231 880udH_7 1.0854716737e-05 1 1 ON 232 881udH_8 1.0365817662e-05 1 1 ON 233 882udH_9 5.2448755034e-06 1 1 ON 234 883udH_10 1.2275809466e-06 1 1 ON 235 884udH_11 -1.3716983820e-05 1 1 ON 236 885udH_12 -2.6145391061e-06 1 1 ON 237 886udH_13 -1.7006342284e-07 1 1 ON 238 887udH_14 2.6624800063e-06 1 1 ON 239 888udH_15 1.6857603360e-08 1 1 ON 240 889udH_16 -4.7171527184e-07 1 1 ON 241 890udH_17 -4.0924849157e-06 1 1 ON 242 891udH_18 1.0943378216e-05 1 1 ON 243 892udH_19 1.4145221081e-07 1 1 ON 244 893udH_20 -7.0092821698e-07 1 1 ON 245 894udH_21 -1.8608211102e-06 1 1 ON 246 895udH_22 1.3789082216e-07 1 1 ON 247 896udH_23 4.7612051446e-07 1 1 ON 248 897udH_24 2.9467215450e-07 1 1 ON 249 898udH_25 -4.1740456316e-08 1 1 ON 250 899 </optVariables> 900 Restore the number of walkers to 1, removing 159 walkers. 901</opt> 902</optimization-report> 903 QMC Execution time = 1.0680979088e+01 secs 904 Reusing QMCFixedSampleLinearOptimize 905 Using QMCCostFunctionOMP::QMCCostFunctionOMP 906 907========================================================= 908 Start QMCFixedSampleLinearOptimize 909 File Root jopt-h2o.s001 append = no 910========================================================= 911 Skip QMCDriver::putQMCInfo 912 Resetting Properties of the walkers 1 x 14 913 914========================================================= 915 Start VMCSingleOMP 916 File Root jopt-h2o.s001 append = no 917========================================================= 918Using existing walkers 919 Resetting Properties of the walkers 1 x 14 920 921<vmc function="put"> 922 qmc_counter=1 my_counter=1 923 time step = 5.0000000000e-01 924 blocks = 100 925 steps = 2 926 substeps = 20 927 current = 0 928 target samples = 5.1200000000e+04 929 walkers/mpi = 1 930 931 stepsbetweensamples = 1 932<parameter name="blocks" condition="int">100</parameter> 933<parameter name="check_properties" condition="int">100</parameter> 934<parameter name="checkproperties" condition="int">100</parameter> 935<parameter name="current" condition="int">0</parameter> 936<parameter name="dmcwalkersperthread" condition="real">1.6000000000e+02</parameter> 937<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 938<parameter name="record_configs" condition="int">0</parameter> 939<parameter name="record_walkers" condition="int">1</parameter> 940<parameter name="recordconfigs" condition="int">0</parameter> 941<parameter name="recordwalkers" condition="int">1</parameter> 942<parameter name="rewind" condition="int">0</parameter> 943<parameter name="samples" condition="real">5.1200000000e+04</parameter> 944<parameter name="samplesperthread" condition="real">1.6000000000e+02</parameter> 945<parameter name="steps" condition="int">2</parameter> 946<parameter name="stepsbetweensamples" condition="int">1</parameter> 947<parameter name="store_configs" condition="int">0</parameter> 948<parameter name="storeconfigs" condition="int">0</parameter> 949<parameter name="sub_steps" condition="int">20</parameter> 950<parameter name="substeps" condition="int">20</parameter> 951<parameter name="tau" condition="au">5.0000000000e-01</parameter> 952<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 953<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 954<parameter name="use_drift" condition="string">yes</parameter> 955<parameter name="usedrift" condition="string">yes</parameter> 956<parameter name="walkers" condition="int">1</parameter> 957<parameter name="warmup_steps" condition="int">25</parameter> 958<parameter name="warmupsteps" condition="int">25</parameter> 959 DumpConfig==false Nothing (configurations, state) will be saved. 960 Walker Samples are dumped every 1 steps. 961</vmc> 962 EstimatorManager::add replace LocalEnergy estimator. 963 EstimatorManager::add replace LocalEnergy estimator. 964<optimization-report> 965<vmc stage="main" blocks="100"> 966 Cannot make clones again. Use existing 1 clones 967 Initial partition of walkers 0 1 968 Total Sample Size =51200 969 Walker distribution on root = 0 1 970==================================================== 971 SimpleFixedNodeBranch::finalize after a VMC block 972 QMC counter = 1 973 time step = 0.5 974 reference energy = -17.2468 975 reference variance = 0.453979 976==================================================== 977 Execution time = 3.3186131060e+00 978</vmc> 979<opt stage="setup"> 980 <log> 981 Reading configurations from h5FileRoot jopt-h2o.s001 982 QMCCostFunctionOMP is created with 1 983 Loading configuration from MCWalkerConfiguration::SampleStack 984 number of walkers before load 1 985 Using Nonlocal PP in Opt: NonLocalECP 986 number of walkers after load: 160 987Using buffers for temporary storage in QMCCostFunction. 988 989Memory usage: 990Linear method (approx matrix usage: 4*N^2): 2.0160320000e+00 MB 991Deriv,HDerivRecord: 9.6384000000e-01 MB 992Buffer memory cost: MB/walker MB/total 993Orbitals only: 2.3040000000e-03 3.6864000000e-01 994Orbitals + dervs: 1.1520000000e-02 1.8432000000e+00 995Inverse: 2.5600000000e-04 4.0960000000e-02 996Determinants: 2.6928000000e-02 4.3084800000e+00 997 VMC Eavg = -1.5631829858e+01 998 VMC Evar = 1.5483089844e+01 999 Total weights = 5.1200000000e+04 1000 Execution time = 5.0616864799e-01 1001 </log> 1002</opt> 1003<opt stage="main" walkers="51200"> 1004 <log> 1005Iteration: 1/1 1006od_largest 3.1957657819e+08 1007 stabilityBase -6.0000000000e+00 1008 stabilizerScale 2.0000000000e+00 1009 Using XS:-6.0000000000e+00 0 0 1010ERROR CostFunction-> Number of Effective Walkers is too small 5.3836061517e+01 NumWalkersEff/NumSamples 1.0514855765e-03 1011ERROR CostFunction-> Number of Effective Walkers is too small 1.0002655436e+00 NumWalkersEff/NumSamples 1.9536436399e-05 1012ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1013ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1014ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1015ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1016 Failed Step. Largest LM parameter change:5.5940802993e+02 1017ERROR Using XS:-4.0000000000e+00 1 0 1018ERROR CostFunction-> Number of Effective Walkers is too small 5.3649486774e+01 NumWalkersEff/NumSamples 1.0478415385e-03 1019ERROR CostFunction-> Number of Effective Walkers is too small 1.0002594370e+00 NumWalkersEff/NumSamples 1.9536317128e-05 1020ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1021ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1022ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1023ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1024 Failed Step. Largest LM parameter change:5.6075559897e+02 1025ERROR Using XS:-2.0000000000e+00 2 0 1026ERROR CostFunction-> Number of Effective Walkers is too small 5.2077032821e+01 NumWalkersEff/NumSamples 1.0171295473e-03 1027ERROR CostFunction-> Number of Effective Walkers is too small 1.0002188602e+00 NumWalkersEff/NumSamples 1.9535524614e-05 1028ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1029ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1030ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1031ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1032 Failed Step. Largest LM parameter change:5.7165019500e+02 1033ERROR Using XS:0.0000000000e+00 3 0 1034ERROR CostFunction-> Number of Effective Walkers is too small 1.0005294835e+00 NumWalkersEff/NumSamples 1.9541591475e-05 1035ERROR CostFunction-> Number of Effective Walkers is too small 2.5811129364e+01 NumWalkersEff/NumSamples 5.0412362039e-04 1036ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000002e+00 NumWalkersEff/NumSamples 1.9531250003e-05 1037ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1038ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1039ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1040 Failed Step. Largest LM parameter change:2.2365914651e+02 1041ERROR Using XS:2.0000000000e+00 4 0 1042 Good Step. Largest LM parameter change:6.3417640364e+00 1043 OldCost: -1.6373708702e+01 NewCost: -1.6385057525e+01 Delta Cost:-1.1348822979e-02 1044 Current ene: -1.7256337364e+01 1045 Current var: 1.6925942007e-01 1046 Current ene_urw: -1.7255822774e+01 1047 Current var_urw: 1.8582913773e-01 1048Setting new Parameters 1049ERROR Execution time = 1.0740436786e+01 1050 </log> 1051 <optVariables href="jopt-h2o.s001.opt.xml"> 1052CSFcoeff_1 -3.3275464348e-02 3 1 ON 0 1053CSFcoeff_2 3.7463712272e-02 3 1 ON 1 1054CSFcoeff_3 -1.5531152537e-02 3 1 ON 2 1055CSFcoeff_4 2.2013542696e-02 3 1 ON 3 1056CSFcoeff_5 -2.0230375606e-02 3 1 ON 4 1057CSFcoeff_6 -1.9802291699e-02 3 1 ON 5 1058CSFcoeff_7 8.3463067925e-03 3 1 ON 6 1059CSFcoeff_8 2.2860308061e-02 3 1 ON 7 1060CSFcoeff_9 -1.6884207820e-02 3 1 ON 8 1061CSFcoeff_10 -1.8940998314e-02 3 1 ON 9 1062CSFcoeff_11 -1.4097223946e-02 3 1 ON 10 1063CSFcoeff_12 1.4789724506e-02 3 1 ON 11 1064CSFcoeff_13 3.2442822785e-02 3 1 ON 12 1065CSFcoeff_14 -1.8060964418e-02 3 1 ON 13 1066CSFcoeff_15 -1.7202701152e-02 3 1 ON 14 1067CSFcoeff_16 -1.5642949715e-02 3 1 ON 15 1068CSFcoeff_17 1.4407922211e-02 3 1 ON 16 1069CSFcoeff_18 -1.4612242345e-02 3 1 ON 17 1070CSFcoeff_19 -1.8246973701e-02 3 1 ON 18 1071CSFcoeff_20 -1.1960994810e-02 3 1 ON 19 1072CSFcoeff_21 1.6947651220e-02 3 1 ON 20 1073CSFcoeff_22 -1.9788741381e-02 3 1 ON 21 1074CSFcoeff_23 1.1042727040e-02 3 1 ON 22 1075CSFcoeff_24 -1.6812280973e-02 3 1 ON 23 1076CSFcoeff_25 6.7757936606e-03 3 1 ON 24 1077CSFcoeff_26 9.4988450799e-04 3 1 ON 25 1078CSFcoeff_27 -1.2110747646e-02 3 1 ON 26 1079CSFcoeff_28 3.7373179508e-03 3 1 ON 27 1080CSFcoeff_29 -1.2909970006e-02 3 1 ON 28 1081CSFcoeff_30 1.1853202325e-02 3 1 ON 29 1082CSFcoeff_31 -1.2831068927e-02 3 1 ON 30 1083CSFcoeff_32 -5.2253867484e-03 3 1 ON 31 1084CSFcoeff_33 7.2703419137e-03 3 1 ON 32 1085CSFcoeff_34 -9.9138765727e-03 3 1 ON 33 1086CSFcoeff_35 1.0830831108e-02 3 1 ON 34 1087CSFcoeff_36 -6.1925273882e-03 3 1 ON 35 1088CSFcoeff_37 1.7134330784e-02 3 1 ON 36 1089CSFcoeff_38 -9.1591325555e-03 3 1 ON 37 1090CSFcoeff_39 9.0989745104e-03 3 1 ON 38 1091CSFcoeff_40 -1.0334615892e-02 3 1 ON 39 1092CSFcoeff_41 8.0702835250e-03 3 1 ON 40 1093CSFcoeff_42 -6.3063956323e-04 3 1 ON 41 1094CSFcoeff_43 1.1567451128e-02 3 1 ON 42 1095CSFcoeff_44 -1.1884797763e-02 3 1 ON 43 1096CSFcoeff_45 -1.2550419250e-02 3 1 ON 44 1097CSFcoeff_46 -2.6331095425e-03 3 1 ON 45 1098CSFcoeff_47 1.3637534908e-02 3 1 ON 46 1099CSFcoeff_48 -7.4148723705e-03 3 1 ON 47 1100CSFcoeff_49 9.0565929544e-03 3 1 ON 48 1101CSFcoeff_50 -5.0098815412e-03 3 1 ON 49 1102CSFcoeff_51 8.5303020443e-04 3 1 ON 50 1103CSFcoeff_52 -1.8134235105e-03 3 1 ON 51 1104CSFcoeff_53 -5.1035808546e-03 3 1 ON 52 1105CSFcoeff_54 -6.3567922491e-03 3 1 ON 53 1106CSFcoeff_55 -2.8849995361e-03 3 1 ON 54 1107CSFcoeff_56 2.6912340706e-03 3 1 ON 55 1108CSFcoeff_57 -1.1099390362e-02 3 1 ON 56 1109CSFcoeff_58 -2.3634989160e-03 3 1 ON 57 1110CSFcoeff_59 2.2123527918e-03 3 1 ON 58 1111CSFcoeff_60 -5.8440682005e-03 3 1 ON 59 1112CSFcoeff_61 3.5863693713e-03 3 1 ON 60 1113CSFcoeff_62 -3.3637165498e-03 3 1 ON 61 1114CSFcoeff_63 1.8122674422e-03 3 1 ON 62 1115CSFcoeff_64 9.8663904949e-03 3 1 ON 63 1116CSFcoeff_65 -6.4958646991e-03 3 1 ON 64 1117CSFcoeff_66 -9.6334442838e-03 3 1 ON 65 1118CSFcoeff_67 4.1426454778e-03 3 1 ON 66 1119CSFcoeff_68 -3.8850424112e-03 3 1 ON 67 1120CSFcoeff_69 -9.8212755044e-03 3 1 ON 68 1121CSFcoeff_70 -1.0528965913e-03 3 1 ON 69 1122CSFcoeff_71 1.6105993688e-03 3 1 ON 70 1123CSFcoeff_72 -8.2029480212e-03 3 1 ON 71 1124CSFcoeff_73 -2.2255233185e-03 3 1 ON 72 1125CSFcoeff_74 5.0928379623e-03 3 1 ON 73 1126CSFcoeff_75 1.1798971264e-03 3 1 ON 74 1127CSFcoeff_76 -5.8108898216e-03 3 1 ON 75 1128CSFcoeff_77 2.1070668826e-03 3 1 ON 76 1129CSFcoeff_78 9.9074180270e-03 3 1 ON 77 1130CSFcoeff_79 5.4639321504e-03 3 1 ON 78 1131CSFcoeff_80 -8.6899568431e-03 3 1 ON 79 1132CSFcoeff_81 -1.7927814825e-03 3 1 ON 80 1133CSFcoeff_82 -3.8733699770e-03 3 1 ON 81 1134CSFcoeff_83 3.2438286229e-03 3 1 ON 82 1135CSFcoeff_84 1.5233738868e-03 3 1 ON 83 1136CSFcoeff_85 4.9064977964e-03 3 1 ON 84 1137CSFcoeff_86 1.0003626713e-02 3 1 ON 85 1138CSFcoeff_87 9.3897881824e-03 3 1 ON 86 1139CSFcoeff_88 -3.5125108706e-03 3 1 ON 87 1140CSFcoeff_89 3.9813545353e-03 3 1 ON 88 1141CSFcoeff_90 -2.3736176229e-03 3 1 ON 89 1142CSFcoeff_91 6.4122041347e-03 3 1 ON 90 1143CSFcoeff_92 -1.4293129065e-04 3 1 ON 91 1144CSFcoeff_93 2.4451078301e-03 3 1 ON 92 1145CSFcoeff_94 6.7049659285e-03 3 1 ON 93 1146CSFcoeff_95 -9.6546509558e-03 3 1 ON 94 1147CSFcoeff_96 -3.7706757762e-03 3 1 ON 95 1148CSFcoeff_97 2.0349140871e-03 3 1 ON 96 1149CSFcoeff_98 -2.1427226778e-03 3 1 ON 97 1150CSFcoeff_99 2.2469957269e-03 3 1 ON 98 1151CSFcoeff_100 7.0871746452e-03 3 1 ON 99 1152CSFcoeff_101 -4.2867940132e-03 3 1 ON 100 1153CSFcoeff_102 1.5560096826e-04 3 1 ON 101 1154CSFcoeff_103 -4.3005763734e-03 3 1 ON 102 1155CSFcoeff_104 -5.1918478728e-03 3 1 ON 103 1156CSFcoeff_105 -1.0793746858e-03 3 1 ON 104 1157CSFcoeff_106 -8.1076481646e-03 3 1 ON 105 1158CSFcoeff_107 9.3709174242e-03 3 1 ON 106 1159uu_0 4.0522898094e-01 1 1 ON 107 1160uu_1 2.7437927406e-01 1 1 ON 108 1161uu_2 2.0116038644e-01 1 1 ON 109 1162uu_3 1.7444059844e-01 1 1 ON 110 1163uu_4 1.5082294136e-01 1 1 ON 111 1164uu_5 1.2574334620e-01 1 1 ON 112 1165uu_6 1.1021753640e-01 1 1 ON 113 1166uu_7 1.0406050165e-01 1 1 ON 114 1167uu_8 9.6438422217e-02 1 1 ON 115 1168uu_9 -1.1974519911e-02 1 1 ON 116 1169ud_0 5.9406985703e-01 1 1 ON 117 1170ud_1 2.9971512505e-01 1 1 ON 118 1171ud_2 1.5277597044e-01 1 1 ON 119 1172ud_3 1.1554007355e-01 1 1 ON 120 1173ud_4 1.0029478804e-01 1 1 ON 121 1174ud_5 8.5907212902e-02 1 1 ON 122 1175ud_6 7.1047800078e-02 1 1 ON 123 1176ud_7 3.9241620153e-02 1 1 ON 124 1177ud_8 3.6211118216e-02 1 1 ON 125 1178ud_9 2.2297165525e-02 1 1 ON 126 1179eO_0 -7.9173290915e+00 1 1 ON 127 1180eO_1 -7.6396166130e+00 1 1 ON 128 1181eO_2 -6.9985078927e+00 1 1 ON 129 1182eO_3 -6.3778291882e+00 1 1 ON 130 1183eO_4 -5.9453501893e+00 1 1 ON 131 1184eO_5 -5.7020158945e+00 1 1 ON 132 1185eO_6 -5.6352682307e+00 1 1 ON 133 1186eO_7 -5.5886264131e+00 1 1 ON 134 1187eO_8 -5.6508939351e+00 1 1 ON 135 1188eO_9 -6.1203924129e+00 1 1 ON 136 1189eH_0 -9.8323814665e-01 1 1 ON 137 1190eH_1 -9.7645417849e-01 1 1 ON 138 1191eH_2 -9.5866537816e-01 1 1 ON 139 1192eH_3 -8.7551529425e-01 1 1 ON 140 1193eH_4 -7.7922519943e-01 1 1 ON 141 1194eH_5 -7.3647397603e-01 1 1 ON 142 1195eH_6 -7.5646753322e-01 1 1 ON 143 1196eH_7 -7.3394404190e-01 1 1 ON 144 1197eH_8 -6.9279497483e-01 1 1 ON 145 1198eH_9 -6.6317777236e-01 1 1 ON 146 1199uuO_0 1.3471625746e-05 1 1 ON 147 1200uuO_1 5.4516041423e-06 1 1 ON 148 1201uuO_2 -1.3761423595e-05 1 1 ON 149 1202uuO_3 -1.6212133610e-05 1 1 ON 150 1203uuO_4 -2.6597621002e-06 1 1 ON 151 1204uuO_5 4.9974363144e-06 1 1 ON 152 1205uuO_6 -8.9295350373e-06 1 1 ON 153 1206uuO_7 -9.9568790340e-06 1 1 ON 154 1207uuO_8 -8.0645048458e-07 1 1 ON 155 1208uuO_9 -4.3536403699e-06 1 1 ON 156 1209uuO_10 -1.5132462934e-05 1 1 ON 157 1210uuO_11 1.5153276745e-05 1 1 ON 158 1211uuO_12 -1.8455730430e-06 1 1 ON 159 1212uuO_13 2.2697020727e-05 1 1 ON 160 1213uuO_14 1.2877598918e-06 1 1 ON 161 1214uuO_15 6.9055344244e-08 1 1 ON 162 1215uuO_16 9.9427161886e-06 1 1 ON 163 1216uuO_17 2.5449242797e-05 1 1 ON 164 1217uuO_18 -1.4706819748e-05 1 1 ON 165 1218uuO_19 1.7364435002e-06 1 1 ON 166 1219uuO_20 -1.2605963165e-05 1 1 ON 167 1220uuO_21 1.8862330012e-06 1 1 ON 168 1221uuO_22 -2.7537127841e-07 1 1 ON 169 1222uuO_23 5.2485297610e-06 1 1 ON 170 1223uuO_24 -6.1519256361e-07 1 1 ON 171 1224uuO_25 8.5099877239e-08 1 1 ON 172 1225udO_0 1.9123960736e-06 1 1 ON 173 1226udO_1 1.8211358667e-05 1 1 ON 174 1227udO_2 9.5092983442e-06 1 1 ON 175 1228udO_3 -1.1188017593e-05 1 1 ON 176 1229udO_4 -4.1148260306e-06 1 1 ON 177 1230udO_5 2.0474216735e-06 1 1 ON 178 1231udO_6 3.1048625749e-05 1 1 ON 179 1232udO_7 -1.5679979604e-05 1 1 ON 180 1233udO_8 8.2828756842e-06 1 1 ON 181 1234udO_9 -1.6570307293e-05 1 1 ON 182 1235udO_10 -8.9527676118e-06 1 1 ON 183 1236udO_11 5.5001854727e-06 1 1 ON 184 1237udO_12 -4.0528874555e-06 1 1 ON 185 1238udO_13 9.2160022272e-06 1 1 ON 186 1239udO_14 1.2725930371e-06 1 1 ON 187 1240udO_15 3.0458236974e-07 1 1 ON 188 1241udO_16 2.8560663627e-05 1 1 ON 189 1242udO_17 7.7056755668e-06 1 1 ON 190 1243udO_18 -9.9074282162e-06 1 1 ON 191 1244udO_19 3.7167078559e-06 1 1 ON 192 1245udO_20 -9.5173597845e-06 1 1 ON 193 1246udO_21 1.9057093367e-06 1 1 ON 194 1247udO_22 -6.8654156516e-07 1 1 ON 195 1248udO_23 3.5977181644e-06 1 1 ON 196 1249udO_24 -7.7079515139e-07 1 1 ON 197 1250udO_25 1.8912797488e-07 1 1 ON 198 1251uuH_0 5.8936025465e-06 1 1 ON 199 1252uuH_1 1.6177804654e-05 1 1 ON 200 1253uuH_2 3.0515360309e-06 1 1 ON 201 1254uuH_3 -7.3611066029e-06 1 1 ON 202 1255uuH_4 -1.5171645144e-06 1 1 ON 203 1256uuH_5 -1.6691019509e-07 1 1 ON 204 1257uuH_6 1.4520072364e-05 1 1 ON 205 1258uuH_7 -2.6817458750e-06 1 1 ON 206 1259uuH_8 4.8931589822e-06 1 1 ON 207 1260uuH_9 -1.7408003788e-05 1 1 ON 208 1261uuH_10 -3.4527594314e-06 1 1 ON 209 1262uuH_11 -4.4845457355e-06 1 1 ON 210 1263uuH_12 -6.9685424231e-07 1 1 ON 211 1264uuH_13 9.6750016909e-06 1 1 ON 212 1265uuH_14 4.3405029380e-07 1 1 ON 213 1266uuH_15 3.6168540936e-08 1 1 ON 214 1267uuH_16 2.2613178077e-05 1 1 ON 215 1268uuH_17 -7.3234690719e-07 1 1 ON 216 1269uuH_18 5.0675621952e-06 1 1 ON 217 1270uuH_19 -6.0124610903e-07 1 1 ON 218 1271uuH_20 -7.5534640069e-06 1 1 ON 219 1272uuH_21 -3.6168144803e-07 1 1 ON 220 1273uuH_22 1.1359948607e-07 1 1 ON 221 1274uuH_23 2.0935250781e-06 1 1 ON 222 1275uuH_24 -1.1571653379e-07 1 1 ON 223 1276uuH_25 -9.3849977142e-09 1 1 ON 224 1277udH_0 -2.1625541825e-06 1 1 ON 225 1278udH_1 -1.0641603633e-05 1 1 ON 226 1279udH_2 3.3851544647e-06 1 1 ON 227 1280udH_3 2.5875585654e-06 1 1 ON 228 1281udH_4 -1.0884953278e-06 1 1 ON 229 1282udH_5 1.1726084110e-06 1 1 ON 230 1283udH_6 -7.3996831205e-06 1 1 ON 231 1284udH_7 4.7860147833e-06 1 1 ON 232 1285udH_8 7.3061317808e-07 1 1 ON 233 1286udH_9 5.6637692329e-06 1 1 ON 234 1287udH_10 1.0977634360e-06 1 1 ON 235 1288udH_11 -3.9901879484e-06 1 1 ON 236 1289udH_12 3.6789187569e-07 1 1 ON 237 1290udH_13 -2.2838233636e-06 1 1 ON 238 1291udH_14 -8.1769197127e-07 1 1 ON 239 1292udH_15 6.2962844282e-08 1 1 ON 240 1293udH_16 4.5605711572e-06 1 1 ON 241 1294udH_17 -7.5552222792e-06 1 1 ON 242 1295udH_18 4.0760808616e-06 1 1 ON 243 1296udH_19 -6.6966428754e-07 1 1 ON 244 1297udH_20 -1.0348695584e-06 1 1 ON 245 1298udH_21 6.2005351425e-08 1 1 ON 246 1299udH_22 2.5065408834e-08 1 1 ON 247 1300udH_23 5.3075491218e-07 1 1 ON 248 1301udH_24 -7.6716530870e-08 1 1 ON 249 1302udH_25 4.7414905785e-09 1 1 ON 250 1303 </optVariables> 1304 Restore the number of walkers to 1, removing 159 walkers. 1305</opt> 1306</optimization-report> 1307 QMC Execution time = 1.0758436811e+01 secs 1308 Reusing QMCFixedSampleLinearOptimize 1309 Using QMCCostFunctionOMP::QMCCostFunctionOMP 1310 1311========================================================= 1312 Start QMCFixedSampleLinearOptimize 1313 File Root jopt-h2o.s002 append = no 1314========================================================= 1315 Skip QMCDriver::putQMCInfo 1316 Resetting Properties of the walkers 1 x 14 1317 1318========================================================= 1319 Start VMCSingleOMP 1320 File Root jopt-h2o.s002 append = no 1321========================================================= 1322Using existing walkers 1323 Resetting Properties of the walkers 1 x 14 1324 1325<vmc function="put"> 1326 qmc_counter=2 my_counter=2 1327 time step = 5.0000000000e-01 1328 blocks = 100 1329 steps = 2 1330 substeps = 20 1331 current = 0 1332 target samples = 5.1200000000e+04 1333 walkers/mpi = 1 1334 1335 stepsbetweensamples = 1 1336<parameter name="blocks" condition="int">100</parameter> 1337<parameter name="check_properties" condition="int">100</parameter> 1338<parameter name="checkproperties" condition="int">100</parameter> 1339<parameter name="current" condition="int">0</parameter> 1340<parameter name="dmcwalkersperthread" condition="real">1.6000000000e+02</parameter> 1341<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 1342<parameter name="record_configs" condition="int">0</parameter> 1343<parameter name="record_walkers" condition="int">1</parameter> 1344<parameter name="recordconfigs" condition="int">0</parameter> 1345<parameter name="recordwalkers" condition="int">1</parameter> 1346<parameter name="rewind" condition="int">0</parameter> 1347<parameter name="samples" condition="real">5.1200000000e+04</parameter> 1348<parameter name="samplesperthread" condition="real">1.6000000000e+02</parameter> 1349<parameter name="steps" condition="int">2</parameter> 1350<parameter name="stepsbetweensamples" condition="int">1</parameter> 1351<parameter name="store_configs" condition="int">0</parameter> 1352<parameter name="storeconfigs" condition="int">0</parameter> 1353<parameter name="sub_steps" condition="int">20</parameter> 1354<parameter name="substeps" condition="int">20</parameter> 1355<parameter name="tau" condition="au">5.0000000000e-01</parameter> 1356<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 1357<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 1358<parameter name="use_drift" condition="string">yes</parameter> 1359<parameter name="usedrift" condition="string">yes</parameter> 1360<parameter name="walkers" condition="int">1</parameter> 1361<parameter name="warmup_steps" condition="int">25</parameter> 1362<parameter name="warmupsteps" condition="int">25</parameter> 1363 DumpConfig==false Nothing (configurations, state) will be saved. 1364 Walker Samples are dumped every 1 steps. 1365</vmc> 1366 EstimatorManager::add replace LocalEnergy estimator. 1367 EstimatorManager::add replace LocalEnergy estimator. 1368<optimization-report> 1369<vmc stage="main" blocks="100"> 1370 Cannot make clones again. Use existing 1 clones 1371 Initial partition of walkers 0 1 1372 Total Sample Size =51200 1373 Walker distribution on root = 0 1 1374==================================================== 1375 SimpleFixedNodeBranch::finalize after a VMC block 1376 QMC counter = 2 1377 time step = 0.5 1378 reference energy = -17.2757 1379 reference variance = 0.458826 1380==================================================== 1381 Execution time = 3.3233126560e+00 1382</vmc> 1383<opt stage="setup"> 1384 <log> 1385 Reading configurations from h5FileRoot jopt-h2o.s002 1386 QMCCostFunctionOMP is created with 1 1387 Loading configuration from MCWalkerConfiguration::SampleStack 1388 number of walkers before load 1 1389 Using Nonlocal PP in Opt: NonLocalECP 1390 number of walkers after load: 160 1391Using buffers for temporary storage in QMCCostFunction. 1392 1393Memory usage: 1394Linear method (approx matrix usage: 4*N^2): 2.0160320000e+00 MB 1395Deriv,HDerivRecord: 9.6384000000e-01 MB 1396Buffer memory cost: MB/walker MB/total 1397Orbitals only: 2.3040000000e-03 3.6864000000e-01 1398Orbitals + dervs: 1.1520000000e-02 1.8432000000e+00 1399Inverse: 2.5600000000e-04 4.0960000000e-02 1400Determinants: 2.6928000000e-02 4.3084800000e+00 1401 VMC Eavg = -1.1726414617e+01 1402 VMC Evar = 1.7984219237e+02 1403 Total weights = 5.1200000000e+04 1404 Execution time = 5.0284466000e-01 1405 </log> 1406</opt> 1407<opt stage="main" walkers="51200"> 1408 <log> 1409Iteration: 1/1 1410od_largest 8.1603025693e+09 1411 stabilityBase -6.0000000000e+00 1412 stabilizerScale 2.0000000000e+00 1413 Using XS:-6.0000000000e+00 0 0 1414ERROR CostFunction-> Number of Effective Walkers is too small 2.1978621818e+01 NumWalkersEff/NumSamples 4.2926995738e-04 1415ERROR CostFunction-> Number of Effective Walkers is too small 2.2868532026e+01 NumWalkersEff/NumSamples 4.4665101613e-04 1416ERROR CostFunction-> Number of Effective Walkers is too small 1.0000568464e+00 NumWalkersEff/NumSamples 1.9532360282e-05 1417ERROR CostFunction-> Number of Effective Walkers is too small 1.0000007438e+00 NumWalkersEff/NumSamples 1.9531264528e-05 1418ERROR CostFunction-> Number of Effective Walkers is too small 1.0005829074e+00 NumWalkersEff/NumSamples 1.9542634911e-05 1419ERROR CostFunction-> Number of Effective Walkers is too small 1.0000568464e+00 NumWalkersEff/NumSamples 1.9532360282e-05 1420 Failed Step. Largest LM parameter change:4.4413742060e+01 1421ERROR Using XS:-4.0000000000e+00 1 0 1422ERROR CostFunction-> Number of Effective Walkers is too small 2.1845012316e+01 NumWalkersEff/NumSamples 4.2666039679e-04 1423ERROR CostFunction-> Number of Effective Walkers is too small 2.2701144132e+01 NumWalkersEff/NumSamples 4.4338172132e-04 1424ERROR CostFunction-> Number of Effective Walkers is too small 1.0000554214e+00 NumWalkersEff/NumSamples 1.9532332449e-05 1425ERROR CostFunction-> Number of Effective Walkers is too small 1.0000007205e+00 NumWalkersEff/NumSamples 1.9531264072e-05 1426ERROR CostFunction-> Number of Effective Walkers is too small 1.0005706476e+00 NumWalkersEff/NumSamples 1.9542395461e-05 1427ERROR CostFunction-> Number of Effective Walkers is too small 1.0000554214e+00 NumWalkersEff/NumSamples 1.9532332449e-05 1428 Failed Step. Largest LM parameter change:4.4503406695e+01 1429ERROR Using XS:-2.0000000000e+00 2 0 1430ERROR CostFunction-> Number of Effective Walkers is too small 2.0835753249e+01 NumWalkersEff/NumSamples 4.0694830564e-04 1431ERROR CostFunction-> Number of Effective Walkers is too small 2.1393996677e+01 NumWalkersEff/NumSamples 4.1785149759e-04 1432ERROR CostFunction-> Number of Effective Walkers is too small 1.0000453769e+00 NumWalkersEff/NumSamples 1.9532136268e-05 1433ERROR CostFunction-> Number of Effective Walkers is too small 1.0000005607e+00 NumWalkersEff/NumSamples 1.9531260951e-05 1434ERROR CostFunction-> Number of Effective Walkers is too small 1.0004826525e+00 NumWalkersEff/NumSamples 1.9540676806e-05 1435ERROR CostFunction-> Number of Effective Walkers is too small 1.0000453769e+00 NumWalkersEff/NumSamples 1.9532136268e-05 1436 Failed Step. Largest LM parameter change:4.5211097058e+01 1437ERROR Using XS:0.0000000000e+00 3 0 1438ERROR CostFunction-> Number of Effective Walkers is too small 1.2276549002e+01 NumWalkersEff/NumSamples 2.3977634769e-04 1439ERROR CostFunction-> Number of Effective Walkers is too small 6.3969436878e+00 NumWalkersEff/NumSamples 1.2494030640e-04 1440ERROR CostFunction-> Number of Effective Walkers is too small 1.0000029606e+00 NumWalkersEff/NumSamples 1.9531307825e-05 1441ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000204e+00 NumWalkersEff/NumSamples 1.9531250398e-05 1442ERROR CostFunction-> Number of Effective Walkers is too small 1.0000481013e+00 NumWalkersEff/NumSamples 1.9532189478e-05 1443ERROR CostFunction-> Number of Effective Walkers is too small 1.0000029606e+00 NumWalkersEff/NumSamples 1.9531307825e-05 1444 Failed Step. Largest LM parameter change:5.5175620962e+01 1445ERROR Using XS:2.0000000000e+00 4 0 1446ERROR CostFunction-> Number of Effective Walkers is too small 5.8380740062e+03 NumWalkersEff/NumSamples 1.1402488293e-01 1447ERROR CostFunction-> Number of Effective Walkers is too small 1.3773417954e+03 NumWalkersEff/NumSamples 2.6901206941e-02 1448ERROR CostFunction-> Number of Effective Walkers is too small 3.8873558398e+00 NumWalkersEff/NumSamples 7.5924918747e-05 1449ERROR CostFunction-> Number of Effective Walkers is too small 2.1019932275e+00 NumWalkersEff/NumSamples 4.1054555224e-05 1450ERROR CostFunction-> Number of Effective Walkers is too small 6.7909063659e+00 NumWalkersEff/NumSamples 1.3263488996e-04 1451ERROR CostFunction-> Number of Effective Walkers is too small 3.8873558398e+00 NumWalkersEff/NumSamples 7.5924918747e-05 1452 Failed Step. Largest LM parameter change:1.1009612824e+02 1453ERROR Using XS:4.0000000000e+00 5 0 1454Before: ax = 0.0000000000e+00 bx=5.0004618931e-01 cx=0.0000000000e+00 1455After: ax = 5.0004618931e-01 bx=0.0000000000e+00 cx=-8.0909173587e-01 1456Minimum found at lambda = 2.5076142502e-01 1457 Failed Step. Largest LM parameter change:9.0622890094e+01 1458ERROR Using XS:6.0000000000e+00 6 0 1459Before: ax = 0.0000000000e+00 bx=5.0000001679e-01 cx=0.0000000000e+00 1460After: ax = 1.3090170440e+00 bx=4.3496148932e+01 cx=2.6180341005e+00 1461Minimum found at lambda = 4.3496148932e+01 1462 Failed Step. Largest LM parameter change:9.2491595230e+01 1463ERROR Using XS:8.0000000000e+00 7 0 1464Before: ax = 0.0000000000e+00 bx=5.0000000032e-01 cx=0.0000000000e+00 1465Problems bracketing minimum. Lower Value returned. 1466 Failed Step. Largest LM parameter change:7.6705041436e+01 1467ERROR Using XS:1.0000000000e+01 8 0 1468Before: ax = 0.0000000000e+00 bx=5.0000000001e-01 cx=0.0000000000e+00 1469After: ax = 8.1401700001e+01 bx=2.3201367026e+03 cx=2.1099438425e+02 1470Minimum found at lambda = 2.3201367026e+03 1471 Failed Step. Largest LM parameter change:7.4548070185e+01 1472ERROR Using XS:1.2000000000e+01 9 0 1473 Good Step. Largest LM parameter change:8.4403083204e-02 1474 OldCost: -1.6381414599e+01 NewCost: -1.6381419730e+01 Delta Cost:-5.1309013251e-06 1475 Current ene: -1.7252983117e+01 1476 Current var: 1.7828463143e-01 1477 Current ene_urw: -1.7252977895e+01 1478 Current var_urw: 1.7826146802e-01 1479Setting new Parameters 1480ERROR Execution time = 5.7701975385e+01 1481 </log> 1482 <optVariables href="jopt-h2o.s002.opt.xml"> 1483CSFcoeff_1 -3.3273470603e-02 3 1 ON 0 1484CSFcoeff_2 3.7459273019e-02 3 1 ON 1 1485CSFcoeff_3 -1.5531648341e-02 3 1 ON 2 1486CSFcoeff_4 2.2013953486e-02 3 1 ON 3 1487CSFcoeff_5 -2.0229173267e-02 3 1 ON 4 1488CSFcoeff_6 -1.9798915809e-02 3 1 ON 5 1489CSFcoeff_7 8.3444458128e-03 3 1 ON 6 1490CSFcoeff_8 2.2857325914e-02 3 1 ON 7 1491CSFcoeff_9 -1.6883123352e-02 3 1 ON 8 1492CSFcoeff_10 -1.8939379785e-02 3 1 ON 9 1493CSFcoeff_11 -1.4097188733e-02 3 1 ON 10 1494CSFcoeff_12 1.4788947907e-02 3 1 ON 11 1495CSFcoeff_13 3.2442950856e-02 3 1 ON 12 1496CSFcoeff_14 -1.8059810004e-02 3 1 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1 ON 36 1520CSFcoeff_38 -9.1574249891e-03 3 1 ON 37 1521CSFcoeff_39 9.0976133782e-03 3 1 ON 38 1522CSFcoeff_40 -1.0336199984e-02 3 1 ON 39 1523CSFcoeff_41 8.0686158799e-03 3 1 ON 40 1524CSFcoeff_42 -6.3297667813e-04 3 1 ON 41 1525CSFcoeff_43 1.1566668971e-02 3 1 ON 42 1526CSFcoeff_44 -1.1883173020e-02 3 1 ON 43 1527CSFcoeff_45 -1.2551644350e-02 3 1 ON 44 1528CSFcoeff_46 -2.6347039774e-03 3 1 ON 45 1529CSFcoeff_47 1.3635898373e-02 3 1 ON 46 1530CSFcoeff_48 -7.4137341059e-03 3 1 ON 47 1531CSFcoeff_49 9.0536570466e-03 3 1 ON 48 1532CSFcoeff_50 -5.0097629598e-03 3 1 ON 49 1533CSFcoeff_51 8.5306750964e-04 3 1 ON 50 1534CSFcoeff_52 -1.8147803693e-03 3 1 ON 51 1535CSFcoeff_53 -5.1027751718e-03 3 1 ON 52 1536CSFcoeff_54 -6.3560627127e-03 3 1 ON 53 1537CSFcoeff_55 -2.8858282508e-03 3 1 ON 54 1538CSFcoeff_56 2.6887375612e-03 3 1 ON 55 1539CSFcoeff_57 -1.1097079481e-02 3 1 ON 56 1540CSFcoeff_58 -2.3654416733e-03 3 1 ON 57 1541CSFcoeff_59 2.2134666279e-03 3 1 ON 58 1542CSFcoeff_60 -5.8430451549e-03 3 1 ON 59 1543CSFcoeff_61 3.5875181525e-03 3 1 ON 60 1544CSFcoeff_62 -3.3648698446e-03 3 1 ON 61 1545CSFcoeff_63 1.8103189643e-03 3 1 ON 62 1546CSFcoeff_64 9.8650633785e-03 3 1 ON 63 1547CSFcoeff_65 -6.4947587202e-03 3 1 ON 64 1548CSFcoeff_66 -9.6314953393e-03 3 1 ON 65 1549CSFcoeff_67 4.1415880155e-03 3 1 ON 66 1550CSFcoeff_68 -3.8838512616e-03 3 1 ON 67 1551CSFcoeff_69 -9.8192377202e-03 3 1 ON 68 1552CSFcoeff_70 -1.0540248378e-03 3 1 ON 69 1553CSFcoeff_71 1.6103678565e-03 3 1 ON 70 1554CSFcoeff_72 -8.2004342642e-03 3 1 ON 71 1555CSFcoeff_73 -2.2260510454e-03 3 1 ON 72 1556CSFcoeff_74 5.0912935747e-03 3 1 ON 73 1557CSFcoeff_75 1.1775429495e-03 3 1 ON 74 1558CSFcoeff_76 -5.8109977319e-03 3 1 ON 75 1559CSFcoeff_77 2.1098388790e-03 3 1 ON 76 1560CSFcoeff_78 9.9059774758e-03 3 1 ON 77 1561CSFcoeff_79 5.4629360587e-03 3 1 ON 78 1562CSFcoeff_80 -8.6871323844e-03 3 1 ON 79 1563CSFcoeff_81 -1.7930042250e-03 3 1 ON 80 1564CSFcoeff_82 -3.8729981747e-03 3 1 ON 81 1565CSFcoeff_83 3.2422522723e-03 3 1 ON 82 1566CSFcoeff_84 1.5231746398e-03 3 1 ON 83 1567CSFcoeff_85 4.9054661306e-03 3 1 ON 84 1568CSFcoeff_86 9.9987604892e-03 3 1 ON 85 1569CSFcoeff_87 9.3878146785e-03 3 1 ON 86 1570CSFcoeff_88 -3.5108591619e-03 3 1 ON 87 1571CSFcoeff_89 3.9795716595e-03 3 1 ON 88 1572CSFcoeff_90 -2.3708619163e-03 3 1 ON 89 1573CSFcoeff_91 6.4108226671e-03 3 1 ON 90 1574CSFcoeff_92 -1.4096414303e-04 3 1 ON 91 1575CSFcoeff_93 2.4449883691e-03 3 1 ON 92 1576CSFcoeff_94 6.7036595969e-03 3 1 ON 93 1577CSFcoeff_95 -9.6517890489e-03 3 1 ON 94 1578CSFcoeff_96 -3.7704954763e-03 3 1 ON 95 1579CSFcoeff_97 2.0340000488e-03 3 1 ON 96 1580CSFcoeff_98 -2.1434787012e-03 3 1 ON 97 1581CSFcoeff_99 2.2465597136e-03 3 1 ON 98 1582CSFcoeff_100 7.0882816797e-03 3 1 ON 99 1583CSFcoeff_101 -4.2880290493e-03 3 1 ON 100 1584CSFcoeff_102 1.5622050636e-04 3 1 ON 101 1585CSFcoeff_103 -4.2994105584e-03 3 1 ON 102 1586CSFcoeff_104 -5.1913325554e-03 3 1 ON 103 1587CSFcoeff_105 -1.0784594264e-03 3 1 ON 104 1588CSFcoeff_106 -8.1048959414e-03 3 1 ON 105 1589CSFcoeff_107 9.3697543043e-03 3 1 ON 106 1590uu_0 4.0532004714e-01 1 1 ON 107 1591uu_1 2.7443843011e-01 1 1 ON 108 1592uu_2 2.0122161381e-01 1 1 ON 109 1593uu_3 1.7448884475e-01 1 1 ON 110 1594uu_4 1.5086489005e-01 1 1 ON 111 1595uu_5 1.2577846441e-01 1 1 ON 112 1596uu_6 1.1024890607e-01 1 1 ON 113 1597uu_7 1.0409048775e-01 1 1 ON 114 1598uu_8 9.6445444189e-02 1 1 ON 115 1599uu_9 -1.1916455742e-02 1 1 ON 116 1600ud_0 5.9412692818e-01 1 1 ON 117 1601ud_1 2.9974941039e-01 1 1 ON 118 1602ud_2 1.5280775083e-01 1 1 ON 119 1603ud_3 1.1555297179e-01 1 1 ON 120 1604ud_4 1.0030916198e-01 1 1 ON 121 1605ud_5 8.5918468748e-02 1 1 ON 122 1606ud_6 7.1051189149e-02 1 1 ON 123 1607ud_7 3.9241235261e-02 1 1 ON 124 1608ud_8 3.6189989996e-02 1 1 ON 125 1609ud_9 2.2313807073e-02 1 1 ON 126 1610eO_0 -8.0017280203e+00 1 1 ON 127 1611eO_1 -7.7240196962e+00 1 1 ON 128 1612eO_2 -7.0828788853e+00 1 1 ON 129 1613eO_3 -6.4620921498e+00 1 1 ON 130 1614eO_4 -6.0294381789e+00 1 1 ON 131 1615eO_5 -5.7859721878e+00 1 1 ON 132 1616eO_6 -5.7192331424e+00 1 1 ON 133 1617eO_7 -5.6725342565e+00 1 1 ON 134 1618eO_8 -5.7347872588e+00 1 1 ON 135 1619eO_9 -6.2044580221e+00 1 1 ON 136 1620eH_0 -9.8325819129e-01 1 1 ON 137 1621eH_1 -9.7646060738e-01 1 1 ON 138 1622eH_2 -9.5867275296e-01 1 1 ON 139 1623eH_3 -8.7551661621e-01 1 1 ON 140 1624eH_4 -7.7921636843e-01 1 1 ON 141 1625eH_5 -7.3644555255e-01 1 1 ON 142 1626eH_6 -7.5644441272e-01 1 1 ON 143 1627eH_7 -7.3391062524e-01 1 1 ON 144 1628eH_8 -6.9277201557e-01 1 1 ON 145 1629eH_9 -6.6311886952e-01 1 1 ON 146 1630uuO_0 1.3461520396e-05 1 1 ON 147 1631uuO_1 5.4453542054e-06 1 1 ON 148 1632uuO_2 -1.3743421868e-05 1 1 ON 149 1633uuO_3 -1.6196429792e-05 1 1 ON 150 1634uuO_4 -2.6584587436e-06 1 1 ON 151 1635uuO_5 4.9980837251e-06 1 1 ON 152 1636uuO_6 -8.9244038566e-06 1 1 ON 153 1637uuO_7 -9.9272627317e-06 1 1 ON 154 1638uuO_8 -7.9750645295e-07 1 1 ON 155 1639uuO_9 -4.3540958746e-06 1 1 ON 156 1640uuO_10 -1.5117062350e-05 1 1 ON 157 1641uuO_11 1.5118037859e-05 1 1 ON 158 1642uuO_12 -1.8435454476e-06 1 1 ON 159 1643uuO_13 2.2671792022e-05 1 1 ON 160 1644uuO_14 1.2871071593e-06 1 1 ON 161 1645uuO_15 6.8919562190e-08 1 1 ON 162 1646uuO_16 9.9600014304e-06 1 1 ON 163 1647uuO_17 2.5406970630e-05 1 1 ON 164 1648uuO_18 -1.4671838791e-05 1 1 ON 165 1649uuO_19 1.7319132075e-06 1 1 ON 166 1650uuO_20 -1.2598024994e-05 1 1 ON 167 1651uuO_21 1.8819192728e-06 1 1 ON 168 1652uuO_22 -2.7459344643e-07 1 1 ON 169 1653uuO_23 5.2459142463e-06 1 1 ON 170 1654uuO_24 -6.1425885236e-07 1 1 ON 171 1655uuO_25 8.4922115819e-08 1 1 ON 172 1656udO_0 1.9109055131e-06 1 1 ON 173 1657udO_1 1.8207811276e-05 1 1 ON 174 1658udO_2 9.5179940317e-06 1 1 ON 175 1659udO_3 -1.1179684327e-05 1 1 ON 176 1660udO_4 -4.1140568392e-06 1 1 ON 177 1661udO_5 2.0489831938e-06 1 1 ON 178 1662udO_6 3.1047939207e-05 1 1 ON 179 1663udO_7 -1.5659487920e-05 1 1 ON 180 1664udO_8 8.2922374878e-06 1 1 ON 181 1665udO_9 -1.6573093966e-05 1 1 ON 182 1666udO_10 -8.9442402143e-06 1 1 ON 183 1667udO_11 5.4732465235e-06 1 1 ON 184 1668udO_12 -4.0527327391e-06 1 1 ON 185 1669udO_13 9.2046181436e-06 1 1 ON 186 1670udO_14 1.2739859700e-06 1 1 ON 187 1671udO_15 3.0440975298e-07 1 1 ON 188 1672udO_16 2.8578903280e-05 1 1 ON 189 1673udO_17 7.6810208833e-06 1 1 ON 190 1674udO_18 -9.8797289859e-06 1 1 ON 191 1675udO_19 3.7134365583e-06 1 1 ON 192 1676udO_20 -9.5166070037e-06 1 1 ON 193 1677udO_21 1.9017515718e-06 1 1 ON 194 1678udO_22 -6.8581295194e-07 1 1 ON 195 1679udO_23 3.5979189607e-06 1 1 ON 196 1680udO_24 -7.7005678875e-07 1 1 ON 197 1681udO_25 1.8895698904e-07 1 1 ON 198 1682uuH_0 5.8857399537e-06 1 1 ON 199 1683uuH_1 1.6194367257e-05 1 1 ON 200 1684uuH_2 3.0606631419e-06 1 1 ON 201 1685uuH_3 -7.3620247660e-06 1 1 ON 202 1686uuH_4 -1.5182313736e-06 1 1 ON 203 1687uuH_5 -1.6885330179e-07 1 1 ON 204 1688uuH_6 1.4562237733e-05 1 1 ON 205 1689uuH_7 -2.7126448830e-06 1 1 ON 206 1690uuH_8 4.8904696669e-06 1 1 ON 207 1691uuH_9 -1.7422614921e-05 1 1 ON 208 1692uuH_10 -3.4554285400e-06 1 1 ON 209 1693uuH_11 -4.4709650598e-06 1 1 ON 210 1694uuH_12 -6.9710363987e-07 1 1 ON 211 1695uuH_13 9.6751407322e-06 1 1 ON 212 1696uuH_14 4.3124043756e-07 1 1 ON 213 1697uuH_15 3.6453735078e-08 1 1 ON 214 1698uuH_16 2.2627460113e-05 1 1 ON 215 1699uuH_17 -7.3586612120e-07 1 1 ON 216 1700uuH_18 5.0591273268e-06 1 1 ON 217 1701uuH_19 -5.9992019923e-07 1 1 ON 218 1702uuH_20 -7.5551742135e-06 1 1 ON 219 1703uuH_21 -3.6000416277e-07 1 1 ON 220 1704uuH_22 1.1325505110e-07 1 1 ON 221 1705uuH_23 2.0939272868e-06 1 1 ON 222 1706uuH_24 -1.1600431043e-07 1 1 ON 223 1707uuH_25 -9.3115874390e-09 1 1 ON 224 1708udH_0 -2.1614131842e-06 1 1 ON 225 1709udH_1 -1.0646792503e-05 1 1 ON 226 1710udH_2 3.3826235622e-06 1 1 ON 227 1711udH_3 2.5885504750e-06 1 1 ON 228 1712udH_4 -1.0877395897e-06 1 1 ON 229 1713udH_5 1.1728417889e-06 1 1 ON 230 1714udH_6 -7.4112608727e-06 1 1 ON 231 1715udH_7 4.7890484154e-06 1 1 ON 232 1716udH_8 7.3226217172e-07 1 1 ON 233 1717udH_9 5.6712394831e-06 1 1 ON 234 1718udH_10 1.0993536713e-06 1 1 ON 235 1719udH_11 -3.9932247409e-06 1 1 ON 236 1720udH_12 3.6734316353e-07 1 1 ON 237 1721udH_13 -2.2841082558e-06 1 1 ON 238 1722udH_14 -8.1654309216e-07 1 1 ON 239 1723udH_15 6.2911324493e-08 1 1 ON 240 1724udH_16 4.5521950201e-06 1 1 ON 241 1725udH_17 -7.5530739774e-06 1 1 ON 242 1726udH_18 4.0789090632e-06 1 1 ON 243 1727udH_19 -6.6970991319e-07 1 1 ON 244 1728udH_20 -1.0340724084e-06 1 1 ON 245 1729udH_21 6.1201714115e-08 1 1 ON 246 1730udH_22 2.5163605186e-08 1 1 ON 247 1731udH_23 5.3076998445e-07 1 1 ON 248 1732udH_24 -7.6578416602e-08 1 1 ON 249 1733udH_25 4.7164682634e-09 1 1 ON 250 1734 </optVariables> 1735 Restore the number of walkers to 1, removing 159 walkers. 1736</opt> 1737</optimization-report> 1738 QMC Execution time = 5.7718260852e+01 secs 1739 Reusing QMCFixedSampleLinearOptimize 1740 Using QMCCostFunctionOMP::QMCCostFunctionOMP 1741 1742========================================================= 1743 Start QMCFixedSampleLinearOptimize 1744 File Root jopt-h2o.s003 append = no 1745========================================================= 1746 Skip QMCDriver::putQMCInfo 1747 Resetting Properties of the walkers 1 x 14 1748 1749========================================================= 1750 Start VMCSingleOMP 1751 File Root jopt-h2o.s003 append = no 1752========================================================= 1753Using existing walkers 1754 Resetting Properties of the walkers 1 x 14 1755 1756<vmc function="put"> 1757 qmc_counter=3 my_counter=3 1758 time step = 5.0000000000e-01 1759 blocks = 100 1760 steps = 2 1761 substeps = 20 1762 current = 0 1763 target samples = 5.1200000000e+04 1764 walkers/mpi = 1 1765 1766 stepsbetweensamples = 1 1767<parameter name="blocks" condition="int">100</parameter> 1768<parameter name="check_properties" condition="int">100</parameter> 1769<parameter name="checkproperties" condition="int">100</parameter> 1770<parameter name="current" condition="int">0</parameter> 1771<parameter name="dmcwalkersperthread" condition="real">1.6000000000e+02</parameter> 1772<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 1773<parameter name="record_configs" condition="int">0</parameter> 1774<parameter name="record_walkers" condition="int">1</parameter> 1775<parameter name="recordconfigs" condition="int">0</parameter> 1776<parameter name="recordwalkers" condition="int">1</parameter> 1777<parameter name="rewind" condition="int">0</parameter> 1778<parameter name="samples" condition="real">5.1200000000e+04</parameter> 1779<parameter name="samplesperthread" condition="real">1.6000000000e+02</parameter> 1780<parameter name="steps" condition="int">2</parameter> 1781<parameter name="stepsbetweensamples" condition="int">1</parameter> 1782<parameter name="store_configs" condition="int">0</parameter> 1783<parameter name="storeconfigs" condition="int">0</parameter> 1784<parameter name="sub_steps" condition="int">20</parameter> 1785<parameter name="substeps" condition="int">20</parameter> 1786<parameter name="tau" condition="au">5.0000000000e-01</parameter> 1787<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 1788<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 1789<parameter name="use_drift" condition="string">yes</parameter> 1790<parameter name="usedrift" condition="string">yes</parameter> 1791<parameter name="walkers" condition="int">1</parameter> 1792<parameter name="warmup_steps" condition="int">25</parameter> 1793<parameter name="warmupsteps" condition="int">25</parameter> 1794 DumpConfig==false Nothing (configurations, state) will be saved. 1795 Walker Samples are dumped every 1 steps. 1796</vmc> 1797 EstimatorManager::add replace LocalEnergy estimator. 1798 EstimatorManager::add replace LocalEnergy estimator. 1799<optimization-report> 1800<vmc stage="main" blocks="100"> 1801 Cannot make clones again. Use existing 1 clones 1802 Initial partition of walkers 0 1 1803 Total Sample Size =51200 1804 Walker distribution on root = 0 1 1805==================================================== 1806 SimpleFixedNodeBranch::finalize after a VMC block 1807 QMC counter = 3 1808 time step = 0.5 1809 reference energy = -17.2463 1810 reference variance = 0.375451 1811==================================================== 1812 Execution time = 3.3100369820e+00 1813</vmc> 1814<opt stage="setup"> 1815 <log> 1816 Reading configurations from h5FileRoot jopt-h2o.s003 1817 QMCCostFunctionOMP is created with 1 1818 Loading configuration from MCWalkerConfiguration::SampleStack 1819 number of walkers before load 1 1820 Using Nonlocal PP in Opt: NonLocalECP 1821 number of walkers after load: 160 1822Using buffers for temporary storage in QMCCostFunction. 1823 1824Memory usage: 1825Linear method (approx matrix usage: 4*N^2): 2.0160320000e+00 MB 1826Deriv,HDerivRecord: 9.6384000000e-01 MB 1827Buffer memory cost: MB/walker MB/total 1828Orbitals only: 2.3040000000e-03 3.6864000000e-01 1829Orbitals + dervs: 1.1520000000e-02 1.8432000000e+00 1830Inverse: 2.5600000000e-04 4.0960000000e-02 1831Determinants: 2.6928000000e-02 4.3084800000e+00 1832 VMC Eavg = -1.1732865986e+01 1833 VMC Evar = 1.6541947824e+02 1834 Total weights = 5.1200000000e+04 1835 Execution time = 5.0123147600e-01 1836 </log> 1837</opt> 1838<opt stage="main" walkers="51200"> 1839 <log> 1840Iteration: 1/1 1841od_largest 5.9331750772e+09 1842 stabilityBase -6.0000000000e+00 1843 stabilizerScale 2.0000000000e+00 1844 Using XS:-6.0000000000e+00 0 0 1845ERROR CostFunction-> Number of Effective Walkers is too small 1.0000465294e+00 NumWalkersEff/NumSamples 1.9532158777e-05 1846ERROR CostFunction-> Number of Effective Walkers is too small 1.4526049507e+03 NumWalkersEff/NumSamples 2.8371190443e-02 1847ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000024e+00 NumWalkersEff/NumSamples 1.9531250047e-05 1848ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1849ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1850ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1851 Failed Step. Largest LM parameter change:4.0168478952e+03 1852ERROR Using XS:-4.0000000000e+00 1 0 1853ERROR CostFunction-> Number of Effective Walkers is too small 1.0000457692e+00 NumWalkersEff/NumSamples 1.9532143930e-05 1854ERROR CostFunction-> Number of Effective Walkers is too small 1.4436704813e+03 NumWalkersEff/NumSamples 2.8196689089e-02 1855ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000023e+00 NumWalkersEff/NumSamples 1.9531250046e-05 1856ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1857ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1858ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1859 Failed Step. Largest LM parameter change:4.0236599617e+03 1860ERROR Using XS:-2.0000000000e+00 2 0 1861ERROR CostFunction-> Number of Effective Walkers is too small 1.0000402217e+00 NumWalkersEff/NumSamples 1.9532035579e-05 1862ERROR CostFunction-> Number of Effective Walkers is too small 1.3756309307e+03 NumWalkersEff/NumSamples 2.6867791615e-02 1863ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000018e+00 NumWalkersEff/NumSamples 1.9531250035e-05 1864ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1865ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1866ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1867 Failed Step. Largest LM parameter change:4.0771094334e+03 1868ERROR Using XS:0.0000000000e+00 3 0 1869ERROR CostFunction-> Number of Effective Walkers is too small 1.0000074931e+00 NumWalkersEff/NumSamples 1.9531396349e-05 1870ERROR CostFunction-> Number of Effective Walkers is too small 7.4596529014e+02 NumWalkersEff/NumSamples 1.4569634573e-02 1871ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250001e-05 1872ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1873ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1874ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 1875 Failed Step. Largest LM parameter change:4.7742751877e+03 1876ERROR Using XS:2.0000000000e+00 4 0 1877Before: ax = 0.0000000000e+00 bx=5.0002969921e-01 cx=0.0000000000e+00 1878Problems bracketing minimum. Lower Value returned. 1879 Failed Step. Largest LM parameter change:4.4546244761e+01 1880ERROR Using XS:4.0000000000e+00 5 0 1881Before: ax = 0.0000000000e+00 bx=5.0000116551e-01 cx=0.0000000000e+00 1882After: ax = 1.3090200513e+00 bx=7.2517358425e+00 cx=2.6180401153e+00 1883Minimum found at lambda = 7.2517358425e+00 1884 Failed Step. Largest LM parameter change:2.7489528095e+01 1885ERROR Using XS:6.0000000000e+00 6 0 1886Before: ax = 0.0000000000e+00 bx=5.0000002555e-01 cx=0.0000000000e+00 1887After: ax = 1.3090170669e+00 bx=3.8813369748e+01 cx=2.6180341463e+00 1888Minimum found at lambda = 3.8813369748e+01 1889 Failed Step. Largest LM parameter change:1.4336195378e+01 1890ERROR Using XS:8.0000000000e+00 7 0 1891Before: ax = 0.0000000000e+00 bx=5.0000000048e-01 cx=0.0000000000e+00 1892After: ax = 8.1401700078e+01 bx=2.7242887592e+02 cx=2.1099438445e+02 1893Minimum found at lambda = 2.7242887592e+02 1894 Failed Step. Largest LM parameter change:1.3081710012e+01 1895ERROR Using XS:1.0000000000e+01 8 0 1896Before: ax = 0.0000000000e+00 bx=5.0000000001e-01 cx=0.0000000000e+00 1897After: ax = 8.1401700001e+01 bx=1.9940805850e+03 cx=2.1099438425e+02 1898Minimum found at lambda = 1.9940805850e+03 1899 Failed Step. Largest LM parameter change:1.2889062381e+01 1900ERROR Using XS:1.2000000000e+01 9 0 1901 Good Step. Largest LM parameter change:1.5701523129e-02 1902 OldCost: -1.6382828340e+01 NewCost: -1.6382832007e+01 Delta Cost:-3.6667091905e-06 1903 Current ene: -1.7254189828e+01 1904 Current var: 1.7296660038e-01 1905 Current ene_urw: -1.7254185565e+01 1906 Current var_urw: 1.7297082952e-01 1907Setting new Parameters 1908ERROR Execution time = 9.2958001819e+01 1909 </log> 1910 <optVariables href="jopt-h2o.s003.opt.xml"> 1911CSFcoeff_1 -3.3271154470e-02 3 1 ON 0 1912CSFcoeff_2 3.7453180352e-02 3 1 ON 1 1913CSFcoeff_3 -1.5529915468e-02 3 1 ON 2 1914CSFcoeff_4 2.2009912284e-02 3 1 ON 3 1915CSFcoeff_5 -2.0228145337e-02 3 1 ON 4 1916CSFcoeff_6 -1.9799005300e-02 3 1 ON 5 1917CSFcoeff_7 8.3424854877e-03 3 1 ON 6 1918CSFcoeff_8 2.2852862366e-02 3 1 ON 7 1919CSFcoeff_9 -1.6881222731e-02 3 1 ON 8 1920CSFcoeff_10 -1.8937924957e-02 3 1 ON 9 1921CSFcoeff_11 -1.4097503279e-02 3 1 ON 10 1922CSFcoeff_12 1.4788117670e-02 3 1 ON 11 1923CSFcoeff_13 3.2442727978e-02 3 1 ON 12 1924CSFcoeff_14 -1.8059349315e-02 3 1 ON 13 1925CSFcoeff_15 -1.7200030687e-02 3 1 ON 14 1926CSFcoeff_16 -1.5642056537e-02 3 1 ON 15 1927CSFcoeff_17 1.4402666163e-02 3 1 ON 16 1928CSFcoeff_18 -1.4607381524e-02 3 1 ON 17 1929CSFcoeff_19 -1.8247063776e-02 3 1 ON 18 1930CSFcoeff_20 -1.1958022675e-02 3 1 ON 19 1931CSFcoeff_21 1.6944527213e-02 3 1 ON 20 1932CSFcoeff_22 -1.9784722287e-02 3 1 ON 21 1933CSFcoeff_23 1.1040568966e-02 3 1 ON 22 1934CSFcoeff_24 -1.6807436007e-02 3 1 ON 23 1935CSFcoeff_25 6.7739648788e-03 3 1 ON 24 1936CSFcoeff_26 9.5013196693e-04 3 1 ON 25 1937CSFcoeff_27 -1.2107062280e-02 3 1 ON 26 1938CSFcoeff_28 3.7304768192e-03 3 1 ON 27 1939CSFcoeff_29 -1.2906711883e-02 3 1 ON 28 1940CSFcoeff_30 1.1850719989e-02 3 1 ON 29 1941CSFcoeff_31 -1.2827442864e-02 3 1 ON 30 1942CSFcoeff_32 -5.2224539997e-03 3 1 ON 31 1943CSFcoeff_33 7.2682395844e-03 3 1 ON 32 1944CSFcoeff_34 -9.9117021732e-03 3 1 ON 33 1945CSFcoeff_35 1.0827288879e-02 3 1 ON 34 1946CSFcoeff_36 -6.1900950803e-03 3 1 ON 35 1947CSFcoeff_37 1.7127022735e-02 3 1 ON 36 1948CSFcoeff_38 -9.1561690025e-03 3 1 ON 37 1949CSFcoeff_39 9.0961127697e-03 3 1 ON 38 1950CSFcoeff_40 -1.0335990810e-02 3 1 ON 39 1951CSFcoeff_41 8.0673699622e-03 3 1 ON 40 1952CSFcoeff_42 -6.3357380263e-04 3 1 ON 41 1953CSFcoeff_43 1.1564578032e-02 3 1 ON 42 1954CSFcoeff_44 -1.1880757096e-02 3 1 ON 43 1955CSFcoeff_45 -1.2552204329e-02 3 1 ON 44 1956CSFcoeff_46 -2.6336609958e-03 3 1 ON 45 1957CSFcoeff_47 1.3634587159e-02 3 1 ON 46 1958CSFcoeff_48 -7.4133448928e-03 3 1 ON 47 1959CSFcoeff_49 9.0529497544e-03 3 1 ON 48 1960CSFcoeff_50 -5.0086680955e-03 3 1 ON 49 1961CSFcoeff_51 8.5494866589e-04 3 1 ON 50 1962CSFcoeff_52 -1.8150588189e-03 3 1 ON 51 1963CSFcoeff_53 -5.1022349863e-03 3 1 ON 52 1964CSFcoeff_54 -6.3558117774e-03 3 1 ON 53 1965CSFcoeff_55 -2.8863093414e-03 3 1 ON 54 1966CSFcoeff_56 2.6877820334e-03 3 1 ON 55 1967CSFcoeff_57 -1.1094564324e-02 3 1 ON 56 1968CSFcoeff_58 -2.3662951881e-03 3 1 ON 57 1969CSFcoeff_59 2.2145530332e-03 3 1 ON 58 1970CSFcoeff_60 -5.8416252737e-03 3 1 ON 59 1971CSFcoeff_61 3.5880064941e-03 3 1 ON 60 1972CSFcoeff_62 -3.3648586813e-03 3 1 ON 61 1973CSFcoeff_63 1.8080579886e-03 3 1 ON 62 1974CSFcoeff_64 9.8636479278e-03 3 1 ON 63 1975CSFcoeff_65 -6.4935964643e-03 3 1 ON 64 1976CSFcoeff_66 -9.6290286137e-03 3 1 ON 65 1977CSFcoeff_67 4.1404045223e-03 3 1 ON 66 1978CSFcoeff_68 -3.8833803684e-03 3 1 ON 67 1979CSFcoeff_69 -9.8173520799e-03 3 1 ON 68 1980CSFcoeff_70 -1.0557088186e-03 3 1 ON 69 1981CSFcoeff_71 1.6101823656e-03 3 1 ON 70 1982CSFcoeff_72 -8.1965765064e-03 3 1 ON 71 1983CSFcoeff_73 -2.2257900698e-03 3 1 ON 72 1984CSFcoeff_74 5.0915669201e-03 3 1 ON 73 1985CSFcoeff_75 1.1773825919e-03 3 1 ON 74 1986CSFcoeff_76 -5.8118274420e-03 3 1 ON 75 1987CSFcoeff_77 2.1113124440e-03 3 1 ON 76 1988CSFcoeff_78 9.9069510113e-03 3 1 ON 77 1989CSFcoeff_79 5.4613721253e-03 3 1 ON 78 1990CSFcoeff_80 -8.6848200539e-03 3 1 ON 79 1991CSFcoeff_81 -1.7934710532e-03 3 1 ON 80 1992CSFcoeff_82 -3.8719449993e-03 3 1 ON 81 1993CSFcoeff_83 3.2416975584e-03 3 1 ON 82 1994CSFcoeff_84 1.5234257741e-03 3 1 ON 83 1995CSFcoeff_85 4.9049428483e-03 3 1 ON 84 1996CSFcoeff_86 9.9956429841e-03 3 1 ON 85 1997CSFcoeff_87 9.3855738827e-03 3 1 ON 86 1998CSFcoeff_88 -3.5097908932e-03 3 1 ON 87 1999CSFcoeff_89 3.9767625627e-03 3 1 ON 88 2000CSFcoeff_90 -2.3725110738e-03 3 1 ON 89 2001CSFcoeff_91 6.4098778576e-03 3 1 ON 90 2002CSFcoeff_92 -1.4059763322e-04 3 1 ON 91 2003CSFcoeff_93 2.4448005558e-03 3 1 ON 92 2004CSFcoeff_94 6.7024399763e-03 3 1 ON 93 2005CSFcoeff_95 -9.6508778552e-03 3 1 ON 94 2006CSFcoeff_96 -3.7710209458e-03 3 1 ON 95 2007CSFcoeff_97 2.0330426523e-03 3 1 ON 96 2008CSFcoeff_98 -2.1424725798e-03 3 1 ON 97 2009CSFcoeff_99 2.2477958434e-03 3 1 ON 98 2010CSFcoeff_100 7.0888386824e-03 3 1 ON 99 2011CSFcoeff_101 -4.2888528898e-03 3 1 ON 100 2012CSFcoeff_102 1.5479658792e-04 3 1 ON 101 2013CSFcoeff_103 -4.2979424364e-03 3 1 ON 102 2014CSFcoeff_104 -5.1901585697e-03 3 1 ON 103 2015CSFcoeff_105 -1.0770221131e-03 3 1 ON 104 2016CSFcoeff_106 -8.1017423710e-03 3 1 ON 105 2017CSFcoeff_107 9.3687902097e-03 3 1 ON 106 2018uu_0 4.0541410434e-01 1 1 ON 107 2019uu_1 2.7450350146e-01 1 1 ON 108 2020uu_2 2.0128836501e-01 1 1 ON 109 2021uu_3 1.7454026419e-01 1 1 ON 110 2022uu_4 1.5090969168e-01 1 1 ON 111 2023uu_5 1.2581853884e-01 1 1 ON 112 2024uu_6 1.1028626034e-01 1 1 ON 113 2025uu_7 1.0412499869e-01 1 1 ON 114 2026uu_8 9.6465863288e-02 1 1 ON 115 2027uu_9 -1.1845490541e-02 1 1 ON 116 2028ud_0 5.9422262337e-01 1 1 ON 117 2029ud_1 2.9982468419e-01 1 1 ON 118 2030ud_2 1.5288430767e-01 1 1 ON 119 2031ud_3 1.1561228758e-01 1 1 ON 120 2032ud_4 1.0037074036e-01 1 1 ON 121 2033ud_5 8.5974847550e-02 1 1 ON 122 2034ud_6 7.1104041172e-02 1 1 ON 123 2035ud_7 3.9283258174e-02 1 1 ON 124 2036ud_8 3.6218814538e-02 1 1 ON 125 2037ud_9 2.2349946339e-02 1 1 ON 126 2038eO_0 -8.0174295434e+00 1 1 ON 127 2039eO_1 -7.7396820241e+00 1 1 ON 128 2040eO_2 -7.0984733363e+00 1 1 ON 129 2041eO_3 -6.4775585832e+00 1 1 ON 130 2042eO_4 -6.0446822724e+00 1 1 ON 131 2043eO_5 -5.8010638180e+00 1 1 ON 132 2044eO_6 -5.7343353511e+00 1 1 ON 133 2045eO_7 -5.6875792286e+00 1 1 ON 134 2046eO_8 -5.7498654851e+00 1 1 ON 135 2047eO_9 -6.2191687132e+00 1 1 ON 136 2048eH_0 -9.8312880832e-01 1 1 ON 137 2049eH_1 -9.7631094415e-01 1 1 ON 138 2050eH_2 -9.5852977901e-01 1 1 ON 139 2051eH_3 -8.7538287989e-01 1 1 ON 140 2052eH_4 -7.7908986710e-01 1 1 ON 141 2053eH_5 -7.3631717206e-01 1 1 ON 142 2054eH_6 -7.5631389565e-01 1 1 ON 143 2055eH_7 -7.3378281106e-01 1 1 ON 144 2056eH_8 -6.9263071190e-01 1 1 ON 145 2057eH_9 -6.6293752380e-01 1 1 ON 146 2058uuO_0 1.3449028305e-05 1 1 ON 147 2059uuO_1 5.4358468669e-06 1 1 ON 148 2060uuO_2 -1.3725641713e-05 1 1 ON 149 2061uuO_3 -1.6176668594e-05 1 1 ON 150 2062uuO_4 -2.6561778710e-06 1 1 ON 151 2063uuO_5 4.9996623552e-06 1 1 ON 152 2064uuO_6 -8.9236925882e-06 1 1 ON 153 2065uuO_7 -9.8923944993e-06 1 1 ON 154 2066uuO_8 -7.8965682667e-07 1 1 ON 155 2067uuO_9 -4.3486113634e-06 1 1 ON 156 2068uuO_10 -1.5098622123e-05 1 1 ON 157 2069uuO_11 1.5079025127e-05 1 1 ON 158 2070uuO_12 -1.8409929446e-06 1 1 ON 159 2071uuO_13 2.2639178751e-05 1 1 ON 160 2072uuO_14 1.2863615508e-06 1 1 ON 161 2073uuO_15 6.8737273743e-08 1 1 ON 162 2074uuO_16 9.9705938329e-06 1 1 ON 163 2075uuO_17 2.5357622825e-05 1 1 ON 164 2076uuO_18 -1.4631611121e-05 1 1 ON 165 2077uuO_19 1.7267095059e-06 1 1 ON 166 2078uuO_20 -1.2584849630e-05 1 1 ON 167 2079uuO_21 1.8765054733e-06 1 1 ON 168 2080uuO_22 -2.7363241070e-07 1 1 ON 169 2081uuO_23 5.2416229621e-06 1 1 ON 170 2082uuO_24 -6.1295640955e-07 1 1 ON 171 2083uuO_25 8.4680908731e-08 1 1 ON 172 2084udO_0 1.9105110438e-06 1 1 ON 173 2085udO_1 1.8206974536e-05 1 1 ON 174 2086udO_2 9.5218496854e-06 1 1 ON 175 2087udO_3 -1.1177937302e-05 1 1 ON 176 2088udO_4 -4.1142023661e-06 1 1 ON 177 2089udO_5 2.0508650339e-06 1 1 ON 178 2090udO_6 3.1044083347e-05 1 1 ON 179 2091udO_7 -1.5644391712e-05 1 1 ON 180 2092udO_8 8.2996037258e-06 1 1 ON 181 2093udO_9 -1.6572028171e-05 1 1 ON 182 2094udO_10 -8.9418759665e-06 1 1 ON 183 2095udO_11 5.4582794685e-06 1 1 ON 184 2096udO_12 -4.0534992821e-06 1 1 ON 185 2097udO_13 9.2011267445e-06 1 1 ON 186 2098udO_14 1.2759478481e-06 1 1 ON 187 2099udO_15 3.0426856873e-07 1 1 ON 188 2100udO_16 2.8581193996e-05 1 1 ON 189 2101udO_17 7.6734092430e-06 1 1 ON 190 2102udO_18 -9.8656619907e-06 1 1 ON 191 2103udO_19 3.7119504634e-06 1 1 ON 192 2104udO_20 -9.5152483869e-06 1 1 ON 193 2105udO_21 1.8992600929e-06 1 1 ON 194 2106udO_22 -6.8536186866e-07 1 1 ON 195 2107udO_23 3.5978895213e-06 1 1 ON 196 2108udO_24 -7.6955316393e-07 1 1 ON 197 2109udO_25 1.8883851331e-07 1 1 ON 198 2110uuH_0 5.8825308434e-06 1 1 ON 199 2111uuH_1 1.6183572126e-05 1 1 ON 200 2112uuH_2 3.0638866410e-06 1 1 ON 201 2113uuH_3 -7.3502020738e-06 1 1 ON 202 2114uuH_4 -1.5151860030e-06 1 1 ON 203 2115uuH_5 -1.6859417556e-07 1 1 ON 204 2116uuH_6 1.4562478128e-05 1 1 ON 205 2117uuH_7 -2.7228170927e-06 1 1 ON 206 2118uuH_8 4.8839113626e-06 1 1 ON 207 2119uuH_9 -1.7420065228e-05 1 1 ON 208 2120uuH_10 -3.4454199520e-06 1 1 ON 209 2121uuH_11 -4.4716189826e-06 1 1 ON 210 2122uuH_12 -6.9411348446e-07 1 1 ON 211 2123uuH_13 9.6638482689e-06 1 1 ON 212 2124uuH_14 4.2758718450e-07 1 1 ON 213 2125uuH_15 3.6540358416e-08 1 1 ON 214 2126uuH_16 2.2635676570e-05 1 1 ON 215 2127uuH_17 -7.5395458610e-07 1 1 ON 216 2128uuH_18 5.0635472568e-06 1 1 ON 217 2129uuH_19 -6.0130910235e-07 1 1 ON 218 2130uuH_20 -7.5538535993e-06 1 1 ON 219 2131uuH_21 -3.5952176028e-07 1 1 ON 220 2132uuH_22 1.1324663252e-07 1 1 ON 221 2133uuH_23 2.0938908046e-06 1 1 ON 222 2134uuH_24 -1.1611860244e-07 1 1 ON 223 2135uuH_25 -9.2856408519e-09 1 1 ON 224 2136udH_0 -2.1598733635e-06 1 1 ON 225 2137udH_1 -1.0646995866e-05 1 1 ON 226 2138udH_2 3.3782752705e-06 1 1 ON 227 2139udH_3 2.5849401277e-06 1 1 ON 228 2140udH_4 -1.0880438462e-06 1 1 ON 229 2141udH_5 1.1727771259e-06 1 1 ON 230 2142udH_6 -7.4162292686e-06 1 1 ON 231 2143udH_7 4.7851244932e-06 1 1 ON 232 2144udH_8 7.3269411907e-07 1 1 ON 233 2145udH_9 5.6753290772e-06 1 1 ON 234 2146udH_10 1.0960791366e-06 1 1 ON 235 2147udH_11 -3.9874937490e-06 1 1 ON 236 2148udH_12 3.6614166830e-07 1 1 ON 237 2149udH_13 -2.2782316341e-06 1 1 ON 238 2150udH_14 -8.1512654475e-07 1 1 ON 239 2151udH_15 6.2872798276e-08 1 1 ON 240 2152udH_16 4.5406980594e-06 1 1 ON 241 2153udH_17 -7.5403389550e-06 1 1 ON 242 2154udH_18 4.0723806657e-06 1 1 ON 243 2155udH_19 -6.6864341056e-07 1 1 ON 244 2156udH_20 -1.0344049031e-06 1 1 ON 245 2157udH_21 6.1463995842e-08 1 1 ON 246 2158udH_22 2.5096801124e-08 1 1 ON 247 2159udH_23 5.3096575813e-07 1 1 ON 248 2160udH_24 -7.6630128690e-08 1 1 ON 249 2161udH_25 4.7238425000e-09 1 1 ON 250 2162 </optVariables> 2163 Restore the number of walkers to 1, removing 159 walkers. 2164</opt> 2165</optimization-report> 2166 QMC Execution time = 9.2974330896e+01 secs 2167 Reusing QMCFixedSampleLinearOptimize 2168 Using QMCCostFunctionOMP::QMCCostFunctionOMP 2169 2170========================================================= 2171 Start QMCFixedSampleLinearOptimize 2172 File Root jopt-h2o.s004 append = no 2173========================================================= 2174 Skip QMCDriver::putQMCInfo 2175 Resetting Properties of the walkers 1 x 14 2176 2177========================================================= 2178 Start VMCSingleOMP 2179 File Root jopt-h2o.s004 append = no 2180========================================================= 2181Using existing walkers 2182 Resetting Properties of the walkers 1 x 14 2183 2184<vmc function="put"> 2185 qmc_counter=4 my_counter=4 2186 time step = 5.0000000000e-01 2187 blocks = 100 2188 steps = 2 2189 substeps = 20 2190 current = 0 2191 target samples = 5.1200000000e+04 2192 walkers/mpi = 1 2193 2194 stepsbetweensamples = 1 2195<parameter name="blocks" condition="int">100</parameter> 2196<parameter name="check_properties" condition="int">100</parameter> 2197<parameter name="checkproperties" condition="int">100</parameter> 2198<parameter name="current" condition="int">0</parameter> 2199<parameter name="dmcwalkersperthread" condition="real">1.6000000000e+02</parameter> 2200<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 2201<parameter name="record_configs" condition="int">0</parameter> 2202<parameter name="record_walkers" condition="int">1</parameter> 2203<parameter name="recordconfigs" condition="int">0</parameter> 2204<parameter name="recordwalkers" condition="int">1</parameter> 2205<parameter name="rewind" condition="int">0</parameter> 2206<parameter name="samples" condition="real">5.1200000000e+04</parameter> 2207<parameter name="samplesperthread" condition="real">1.6000000000e+02</parameter> 2208<parameter name="steps" condition="int">2</parameter> 2209<parameter name="stepsbetweensamples" condition="int">1</parameter> 2210<parameter name="store_configs" condition="int">0</parameter> 2211<parameter name="storeconfigs" condition="int">0</parameter> 2212<parameter name="sub_steps" condition="int">20</parameter> 2213<parameter name="substeps" condition="int">20</parameter> 2214<parameter name="tau" condition="au">5.0000000000e-01</parameter> 2215<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 2216<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 2217<parameter name="use_drift" condition="string">yes</parameter> 2218<parameter name="usedrift" condition="string">yes</parameter> 2219<parameter name="walkers" condition="int">1</parameter> 2220<parameter name="warmup_steps" condition="int">25</parameter> 2221<parameter name="warmupsteps" condition="int">25</parameter> 2222 DumpConfig==false Nothing (configurations, state) will be saved. 2223 Walker Samples are dumped every 1 steps. 2224</vmc> 2225 EstimatorManager::add replace LocalEnergy estimator. 2226 EstimatorManager::add replace LocalEnergy estimator. 2227<optimization-report> 2228<vmc stage="main" blocks="100"> 2229 Cannot make clones again. Use existing 1 clones 2230 Initial partition of walkers 0 1 2231 Total Sample Size =51200 2232 Walker distribution on root = 0 1 2233==================================================== 2234 SimpleFixedNodeBranch::finalize after a VMC block 2235 QMC counter = 4 2236 time step = 0.5 2237 reference energy = -17.2259 2238 reference variance = 0.422271 2239==================================================== 2240 Execution time = 3.3076837530e+00 2241</vmc> 2242<opt stage="setup"> 2243 <log> 2244 Reading configurations from h5FileRoot jopt-h2o.s004 2245 QMCCostFunctionOMP is created with 1 2246 Loading configuration from MCWalkerConfiguration::SampleStack 2247 number of walkers before load 1 2248 Using Nonlocal PP in Opt: NonLocalECP 2249 number of walkers after load: 160 2250Using buffers for temporary storage in QMCCostFunction. 2251 2252Memory usage: 2253Linear method (approx matrix usage: 4*N^2): 2.0160320000e+00 MB 2254Deriv,HDerivRecord: 9.6384000000e-01 MB 2255Buffer memory cost: MB/walker MB/total 2256Orbitals only: 2.3040000000e-03 3.6864000000e-01 2257Orbitals + dervs: 1.1520000000e-02 1.8432000000e+00 2258Inverse: 2.5600000000e-04 4.0960000000e-02 2259Determinants: 2.6928000000e-02 4.3084800000e+00 2260 VMC Eavg = -1.1749332445e+01 2261 VMC Evar = 1.7989597932e+02 2262 Total weights = 5.1200000000e+04 2263 Execution time = 5.0172648100e-01 2264 </log> 2265</opt> 2266<opt stage="main" walkers="51200"> 2267 <log> 2268Iteration: 1/1 2269od_largest 3.7740245054e+09 2270 stabilityBase -6.0000000000e+00 2271 stabilizerScale 2.0000000000e+00 2272 Using XS:-6.0000000000e+00 0 0 2273ERROR CostFunction-> Number of Effective Walkers is too small 7.4136155016e+02 NumWalkersEff/NumSamples 1.4479717777e-02 2274ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 2275ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 2276ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 2277ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 2278ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 2279 Failed Step. Largest LM parameter change:5.0207317172e+03 2280ERROR Using XS:-4.0000000000e+00 1 0 2281ERROR CostFunction-> Number of Effective Walkers is too small 7.4037257453e+02 NumWalkersEff/NumSamples 1.4460401846e-02 2282ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 2283ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 2284ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 2285ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 2286ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 2287 Failed Step. Largest LM parameter change:5.0222662620e+03 2288ERROR Using XS:-2.0000000000e+00 2 0 2289ERROR CostFunction-> Number of Effective Walkers is too small 7.3249469260e+02 NumWalkersEff/NumSamples 1.4306536965e-02 2290ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 2291ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 2292ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 2293ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 2294ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 2295 Failed Step. Largest LM parameter change:5.0345792907e+03 2296ERROR Using XS:0.0000000000e+00 3 0 2297ERROR CostFunction-> Number of Effective Walkers is too small 4.2305015912e+02 NumWalkersEff/NumSamples 8.2626984204e-03 2298ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 2299ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 2300ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 2301ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 2302ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 2303 Failed Step. Largest LM parameter change:6.0740877621e+03 2304ERROR Using XS:2.0000000000e+00 4 0 2305Before: ax = 0.0000000000e+00 bx=5.0003544023e-01 cx=0.0000000000e+00 2306Problems bracketing minimum. Lower Value returned. 2307 Failed Step. Largest LM parameter change:7.8907065041e+01 2308ERROR Using XS:4.0000000000e+00 5 0 2309 Good Step. Largest LM parameter change:7.1092495940e+00 2310 OldCost: -1.6383655108e+01 NewCost: -1.6385518589e+01 Delta Cost:-1.8634807719e-03 2311 Current ene: -1.7256606748e+01 2312 Current var: 1.6515643888e-01 2313 Current ene_urw: -1.7254944269e+01 2314 Current var_urw: 1.6796939295e-01 2315Setting new Parameters 2316ERROR Execution time = 1.2675217880e+01 2317 </log> 2318 <optVariables href="jopt-h2o.s004.opt.xml"> 2319CSFcoeff_1 -3.1544716509e-02 3 1 ON 0 2320CSFcoeff_2 3.2741958682e-02 3 1 ON 1 2321CSFcoeff_3 -1.4917521020e-02 3 1 ON 2 2322CSFcoeff_4 1.9579801862e-02 3 1 ON 3 2323CSFcoeff_5 -1.7594280488e-02 3 1 ON 4 2324CSFcoeff_6 -1.9213748091e-02 3 1 ON 5 2325CSFcoeff_7 9.0233219606e-03 3 1 ON 6 2326CSFcoeff_8 1.9839694962e-02 3 1 ON 7 2327CSFcoeff_9 -1.5092150506e-02 3 1 ON 8 2328CSFcoeff_10 -1.6879268251e-02 3 1 ON 9 2329CSFcoeff_11 -1.4996510667e-02 3 1 ON 10 2330CSFcoeff_12 1.4020052647e-02 3 1 ON 11 2331CSFcoeff_13 3.2676069355e-02 3 1 ON 12 2332CSFcoeff_14 -1.6558853615e-02 3 1 ON 13 2333CSFcoeff_15 -1.6996874609e-02 3 1 ON 14 2334CSFcoeff_16 -1.6228071098e-02 3 1 ON 15 2335CSFcoeff_17 1.2759081856e-02 3 1 ON 16 2336CSFcoeff_18 -1.2556032904e-02 3 1 ON 17 2337CSFcoeff_19 -1.8007040732e-02 3 1 ON 18 2338CSFcoeff_20 -1.1220929658e-02 3 1 ON 19 2339CSFcoeff_21 1.4913868812e-02 3 1 ON 20 2340CSFcoeff_22 -1.7515050916e-02 3 1 ON 21 2341CSFcoeff_23 1.2610589916e-02 3 1 ON 22 2342CSFcoeff_24 -1.4557008541e-02 3 1 ON 23 2343CSFcoeff_25 4.8844471711e-03 3 1 ON 24 2344CSFcoeff_26 1.2881896879e-03 3 1 ON 25 2345CSFcoeff_27 -1.1072561452e-02 3 1 ON 26 2346CSFcoeff_28 9.5948395987e-04 3 1 ON 27 2347CSFcoeff_29 -1.2155270422e-02 3 1 ON 28 2348CSFcoeff_30 1.0278033592e-02 3 1 ON 29 2349CSFcoeff_31 -1.1117691505e-02 3 1 ON 30 2350CSFcoeff_32 -3.6481120758e-03 3 1 ON 31 2351CSFcoeff_33 8.3748676890e-03 3 1 ON 32 2352CSFcoeff_34 -8.8936476326e-03 3 1 ON 33 2353CSFcoeff_35 7.6666786933e-03 3 1 ON 34 2354CSFcoeff_36 -5.1631639713e-03 3 1 ON 35 2355CSFcoeff_37 1.5118123015e-02 3 1 ON 36 2356CSFcoeff_38 -7.9845852004e-03 3 1 ON 37 2357CSFcoeff_39 7.6738470894e-03 3 1 ON 38 2358CSFcoeff_40 -1.1921599308e-02 3 1 ON 39 2359CSFcoeff_41 6.1465144217e-03 3 1 ON 40 2360CSFcoeff_42 -1.2647304685e-03 3 1 ON 41 2361CSFcoeff_43 1.0684192611e-02 3 1 ON 42 2362CSFcoeff_44 -1.0652607985e-02 3 1 ON 43 2363CSFcoeff_45 -1.2531007263e-02 3 1 ON 44 2364CSFcoeff_46 -3.0140791393e-03 3 1 ON 45 2365CSFcoeff_47 1.1909450131e-02 3 1 ON 46 2366CSFcoeff_48 -6.8921284568e-03 3 1 ON 47 2367CSFcoeff_49 8.0418112690e-03 3 1 ON 48 2368CSFcoeff_50 -3.4011459504e-03 3 1 ON 49 2369CSFcoeff_51 5.6894075524e-04 3 1 ON 50 2370CSFcoeff_52 -3.1807852557e-03 3 1 ON 51 2371CSFcoeff_53 -3.9756349622e-03 3 1 ON 52 2372CSFcoeff_54 -6.0360221415e-03 3 1 ON 53 2373CSFcoeff_55 -2.1516736146e-03 3 1 ON 54 2374CSFcoeff_56 1.3832124960e-03 3 1 ON 55 2375CSFcoeff_57 -9.1063269578e-03 3 1 ON 56 2376CSFcoeff_58 -3.0845582134e-03 3 1 ON 57 2377CSFcoeff_59 3.1632363154e-03 3 1 ON 58 2378CSFcoeff_60 -4.8173935943e-03 3 1 ON 59 2379CSFcoeff_61 3.7772228224e-03 3 1 ON 60 2380CSFcoeff_62 -3.2827405905e-03 3 1 ON 61 2381CSFcoeff_63 1.1902919608e-03 3 1 ON 62 2382CSFcoeff_64 9.6578463068e-03 3 1 ON 63 2383CSFcoeff_65 -5.5408732201e-03 3 1 ON 64 2384CSFcoeff_66 -6.3110747312e-03 3 1 ON 65 2385CSFcoeff_67 3.9933019172e-03 3 1 ON 66 2386CSFcoeff_68 -4.1050754454e-03 3 1 ON 67 2387CSFcoeff_69 -7.8348948720e-03 3 1 ON 68 2388CSFcoeff_70 -2.3929887702e-03 3 1 ON 69 2389CSFcoeff_71 1.3705301602e-03 3 1 ON 70 2390CSFcoeff_72 -3.9039649571e-03 3 1 ON 71 2391CSFcoeff_73 -3.2137267306e-03 3 1 ON 72 2392CSFcoeff_74 4.9522015114e-03 3 1 ON 73 2393CSFcoeff_75 2.7343649926e-04 3 1 ON 74 2394CSFcoeff_76 -6.5913976256e-03 3 1 ON 75 2395CSFcoeff_77 2.2167273176e-03 3 1 ON 76 2396CSFcoeff_78 1.0558900830e-02 3 1 ON 77 2397CSFcoeff_79 4.8717276692e-03 3 1 ON 78 2398CSFcoeff_80 -5.9699735653e-03 3 1 ON 79 2399CSFcoeff_81 -1.6206587384e-03 3 1 ON 80 2400CSFcoeff_82 -4.0516236401e-03 3 1 ON 81 2401CSFcoeff_83 3.3970783940e-03 3 1 ON 82 2402CSFcoeff_84 4.5183989640e-04 3 1 ON 83 2403CSFcoeff_85 4.6769379626e-03 3 1 ON 84 2404CSFcoeff_86 7.1653485399e-03 3 1 ON 85 2405CSFcoeff_87 7.4692334067e-03 3 1 ON 86 2406CSFcoeff_88 -5.5336914464e-03 3 1 ON 87 2407CSFcoeff_89 2.1876783103e-03 3 1 ON 88 2408CSFcoeff_90 -2.6223336725e-03 3 1 ON 89 2409CSFcoeff_91 6.1069350925e-03 3 1 ON 90 2410CSFcoeff_92 1.7370103563e-03 3 1 ON 91 2411CSFcoeff_93 1.4627936707e-03 3 1 ON 92 2412CSFcoeff_94 6.8092781523e-03 3 1 ON 93 2413CSFcoeff_95 -8.5822367991e-03 3 1 ON 94 2414CSFcoeff_96 -3.5396236091e-03 3 1 ON 95 2415CSFcoeff_97 1.3233506109e-03 3 1 ON 96 2416CSFcoeff_98 -1.9085924432e-03 3 1 ON 97 2417CSFcoeff_99 2.4769697151e-03 3 1 ON 98 2418CSFcoeff_100 8.8524009883e-03 3 1 ON 99 2419CSFcoeff_101 -3.6480220547e-03 3 1 ON 100 2420CSFcoeff_102 -1.1998919480e-03 3 1 ON 101 2421CSFcoeff_103 -2.9734601541e-03 3 1 ON 102 2422CSFcoeff_104 -4.3051536461e-03 3 1 ON 103 2423CSFcoeff_105 5.0440416940e-04 3 1 ON 104 2424CSFcoeff_106 -4.6092103447e-03 3 1 ON 105 2425CSFcoeff_107 8.7100542796e-03 3 1 ON 106 2426uu_0 5.4500228411e-01 1 1 ON 107 2427uu_1 3.9031248267e-01 1 1 ON 108 2428uu_2 3.1693315974e-01 1 1 ON 109 2429uu_3 2.7769311556e-01 1 1 ON 110 2430uu_4 2.5022177076e-01 1 1 ON 111 2431uu_5 2.2598764831e-01 1 1 ON 112 2432uu_6 2.1155154212e-01 1 1 ON 113 2433uu_7 1.9862626771e-01 1 1 ON 114 2434uu_8 1.7531072800e-01 1 1 ON 115 2435uu_9 1.0948558735e-01 1 1 ON 116 2436ud_0 6.2003287633e-01 1 1 ON 117 2437ud_1 3.1326760498e-01 1 1 ON 118 2438ud_2 1.6910837799e-01 1 1 ON 119 2439ud_3 1.1705974893e-01 1 1 ON 120 2440ud_4 1.0225215021e-01 1 1 ON 121 2441ud_5 8.3598724396e-02 1 1 ON 122 2442ud_6 5.9838619610e-02 1 1 ON 123 2443ud_7 2.6269472936e-02 1 1 ON 124 2444ud_8 2.7388403954e-02 1 1 ON 125 2445ud_9 -8.1952869163e-03 1 1 ON 126 2446eO_0 -1.5126679137e+01 1 1 ON 127 2447eO_1 -1.4830193344e+01 1 1 ON 128 2448eO_2 -1.4129259152e+01 1 1 ON 129 2449eO_3 -1.3404286798e+01 1 1 ON 130 2450eO_4 -1.2826269464e+01 1 1 ON 131 2451eO_5 -1.2481682708e+01 1 1 ON 132 2452eO_6 -1.2418139281e+01 1 1 ON 133 2453eO_7 -1.2330339786e+01 1 1 ON 134 2454eO_8 -1.2473984241e+01 1 1 ON 135 2455eO_9 -1.2441858170e+01 1 1 ON 136 2456eH_0 -9.1400126736e-01 1 1 ON 137 2457eH_1 -8.9380524765e-01 1 1 ON 138 2458eH_2 -8.7855109392e-01 1 1 ON 139 2459eH_3 -7.9347372310e-01 1 1 ON 140 2460eH_4 -6.9665294350e-01 1 1 ON 141 2461eH_5 -6.4224522664e-01 1 1 ON 142 2462eH_6 -6.6594398893e-01 1 1 ON 143 2463eH_7 -6.4899040502e-01 1 1 ON 144 2464eH_8 -5.8808509857e-01 1 1 ON 145 2465eH_9 -4.9271695508e-01 1 1 ON 146 2466uuO_0 6.0435712035e-06 1 1 ON 147 2467uuO_1 3.5326358376e-06 1 1 ON 148 2468uuO_2 -2.7054155371e-06 1 1 ON 149 2469uuO_3 -6.9031318109e-06 1 1 ON 150 2470uuO_4 -1.9042654407e-06 1 1 ON 151 2471uuO_5 5.7514023514e-06 1 1 ON 152 2472uuO_6 -2.8397459085e-06 1 1 ON 153 2473uuO_7 4.4954065633e-06 1 1 ON 154 2474uuO_8 5.2197837462e-06 1 1 ON 155 2475uuO_9 -3.8909829276e-06 1 1 ON 156 2476uuO_10 -6.5271999283e-06 1 1 ON 157 2477uuO_11 -2.8680051112e-06 1 1 ON 158 2478uuO_12 -1.4658598044e-06 1 1 ON 159 2479uuO_13 8.3676280962e-06 1 1 ON 160 2480uuO_14 1.5740505477e-06 1 1 ON 161 2481uuO_15 -4.8594308070e-09 1 1 ON 162 2482uuO_16 1.4069547068e-05 1 1 ON 163 2483uuO_17 5.6193954559e-06 1 1 ON 164 2484uuO_18 1.2490586328e-06 1 1 ON 165 2485uuO_19 8.9964778003e-08 1 1 ON 166 2486uuO_20 -5.9429015783e-06 1 1 ON 167 2487uuO_21 -3.3569407951e-07 1 1 ON 168 2488uuO_22 6.8306750568e-08 1 1 ON 169 2489uuO_23 2.9166200836e-06 1 1 ON 170 2490uuO_24 -5.3293658609e-08 1 1 ON 171 2491uuO_25 -1.1928593052e-08 1 1 ON 172 2492udO_0 1.6985277183e-06 1 1 ON 173 2493udO_1 1.8461474647e-05 1 1 ON 174 2494udO_2 1.2318769354e-05 1 1 ON 175 2495udO_3 -9.9978957045e-06 1 1 ON 176 2496udO_4 -3.9233128599e-06 1 1 ON 177 2497udO_5 3.4145606203e-06 1 1 ON 178 2498udO_6 3.0522453462e-05 1 1 ON 179 2499udO_7 -8.5034510660e-06 1 1 ON 180 2500udO_8 1.2415895949e-05 1 1 ON 181 2501udO_9 -1.7256316904e-05 1 1 ON 182 2502udO_10 -6.9343909178e-06 1 1 ON 183 2503udO_11 -4.0789669706e-06 1 1 ON 184 2504udO_12 -4.3012815398e-06 1 1 ON 185 2505udO_13 6.7498315295e-06 1 1 ON 186 2506udO_14 2.0890060099e-06 1 1 ON 187 2507udO_15 2.3955308384e-07 1 1 ON 188 2508udO_16 3.2694745339e-05 1 1 ON 189 2509udO_17 4.1134880815e-07 1 1 ON 190 2510udO_18 6.6133025175e-07 1 1 ON 191 2511udO_19 2.5643157301e-06 1 1 ON 192 2512udO_20 -9.2324327905e-06 1 1 ON 193 2513udO_21 1.3034667272e-07 1 1 ON 194 2514udO_22 -3.7099017374e-07 1 1 ON 195 2515udO_23 3.8562309889e-06 1 1 ON 196 2516udO_24 -4.3541680506e-07 1 1 ON 197 2517udO_25 1.0921780032e-07 1 1 ON 198 2518uuH_0 2.1417878533e-06 1 1 ON 199 2519uuH_1 8.1909672913e-06 1 1 ON 200 2520uuH_2 6.5952959789e-06 1 1 ON 201 2521uuH_3 2.6565380244e-06 1 1 ON 202 2522uuH_4 8.1900164034e-07 1 1 ON 203 2523uuH_5 -1.3314301461e-07 1 1 ON 204 2524uuH_6 1.2771721605e-05 1 1 ON 205 2525uuH_7 -2.9889702904e-06 1 1 ON 206 2526uuH_8 2.0471664578e-06 1 1 ON 207 2527uuH_9 -1.2633777617e-05 1 1 ON 208 2528uuH_10 5.4138963533e-06 1 1 ON 209 2529uuH_11 -1.1551042375e-05 1 1 ON 210 2530uuH_12 1.4131829867e-06 1 1 ON 211 2531uuH_13 -2.7278609381e-06 1 1 ON 212 2532uuH_14 -1.6246875827e-06 1 1 ON 213 2533uuH_15 3.7374628613e-08 1 1 ON 214 2534uuH_16 2.8331951355e-05 1 1 ON 215 2535uuH_17 -1.9886124496e-05 1 1 ON 216 2536uuH_18 1.5650825346e-05 1 1 ON 217 2537uuH_19 -2.3936643739e-06 1 1 ON 218 2538uuH_20 -5.0065864551e-06 1 1 ON 219 2539uuH_21 -1.2933685256e-06 1 1 ON 220 2540uuH_22 3.2102058102e-07 1 1 ON 221 2541uuH_23 1.6765018957e-06 1 1 ON 222 2542uuH_24 8.8300415648e-08 1 1 ON 223 2543uuH_25 -4.8489504155e-08 1 1 ON 224 2544udH_0 -2.3272597401e-06 1 1 ON 225 2545udH_1 -1.3137886460e-05 1 1 ON 226 2546udH_2 1.1932328652e-06 1 1 ON 227 2547udH_3 3.4650487857e-06 1 1 ON 228 2548udH_4 -4.0565760974e-07 1 1 ON 229 2549udH_5 1.2698918887e-06 1 1 ON 230 2550udH_6 -1.1758835437e-05 1 1 ON 231 2551udH_7 1.2982304408e-06 1 1 ON 232 2552udH_8 -5.7783518398e-07 1 1 ON 233 2553udH_9 1.0154456682e-05 1 1 ON 234 2554udH_10 1.8990956629e-06 1 1 ON 235 2555udH_11 -1.3348532773e-06 1 1 ON 236 2556udH_12 1.9874220889e-07 1 1 ON 237 2557udH_13 -2.7385511810e-06 1 1 ON 238 2558udH_14 -6.4976252894e-07 1 1 ON 239 2559udH_15 6.4133337208e-08 1 1 ON 240 2560udH_16 -2.7032577949e-06 1 1 ON 241 2561udH_17 -4.8910110420e-06 1 1 ON 242 2562udH_18 2.1892745620e-06 1 1 ON 243 2563udH_19 -2.9307101068e-07 1 1 ON 244 2564udH_20 2.6762405803e-07 1 1 ON 245 2565udH_21 1.5354744409e-08 1 1 ON 246 2566udH_22 1.1049464481e-08 1 1 ON 247 2567udH_23 2.4711101697e-07 1 1 ON 248 2568udH_24 -4.4114591735e-08 1 1 ON 249 2569udH_25 6.2535910713e-10 1 1 ON 250 2570 </optVariables> 2571 Restore the number of walkers to 1, removing 159 walkers. 2572</opt> 2573</optimization-report> 2574 QMC Execution time = 1.2692928146e+01 secs 2575 Reusing QMCFixedSampleLinearOptimize 2576 Using QMCCostFunctionOMP::QMCCostFunctionOMP 2577 2578========================================================= 2579 Start QMCFixedSampleLinearOptimize 2580 File Root jopt-h2o.s005 append = no 2581========================================================= 2582 Skip QMCDriver::putQMCInfo 2583 Resetting Properties of the walkers 1 x 14 2584 2585========================================================= 2586 Start VMCSingleOMP 2587 File Root jopt-h2o.s005 append = no 2588========================================================= 2589Using existing walkers 2590 Resetting Properties of the walkers 1 x 14 2591 2592<vmc function="put"> 2593 qmc_counter=5 my_counter=5 2594 time step = 5.0000000000e-01 2595 blocks = 100 2596 steps = 2 2597 substeps = 20 2598 current = 0 2599 target samples = 5.1200000000e+04 2600 walkers/mpi = 1 2601 2602 stepsbetweensamples = 1 2603<parameter name="blocks" condition="int">100</parameter> 2604<parameter name="check_properties" condition="int">100</parameter> 2605<parameter name="checkproperties" condition="int">100</parameter> 2606<parameter name="current" condition="int">0</parameter> 2607<parameter name="dmcwalkersperthread" condition="real">1.6000000000e+02</parameter> 2608<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 2609<parameter name="record_configs" condition="int">0</parameter> 2610<parameter name="record_walkers" condition="int">1</parameter> 2611<parameter name="recordconfigs" condition="int">0</parameter> 2612<parameter name="recordwalkers" condition="int">1</parameter> 2613<parameter name="rewind" condition="int">0</parameter> 2614<parameter name="samples" condition="real">5.1200000000e+04</parameter> 2615<parameter name="samplesperthread" condition="real">1.6000000000e+02</parameter> 2616<parameter name="steps" condition="int">2</parameter> 2617<parameter name="stepsbetweensamples" condition="int">1</parameter> 2618<parameter name="store_configs" condition="int">0</parameter> 2619<parameter name="storeconfigs" condition="int">0</parameter> 2620<parameter name="sub_steps" condition="int">20</parameter> 2621<parameter name="substeps" condition="int">20</parameter> 2622<parameter name="tau" condition="au">5.0000000000e-01</parameter> 2623<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 2624<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 2625<parameter name="use_drift" condition="string">yes</parameter> 2626<parameter name="usedrift" condition="string">yes</parameter> 2627<parameter name="walkers" condition="int">1</parameter> 2628<parameter name="warmup_steps" condition="int">25</parameter> 2629<parameter name="warmupsteps" condition="int">25</parameter> 2630 DumpConfig==false Nothing (configurations, state) will be saved. 2631 Walker Samples are dumped every 1 steps. 2632</vmc> 2633 EstimatorManager::add replace LocalEnergy estimator. 2634 EstimatorManager::add replace LocalEnergy estimator. 2635<optimization-report> 2636<vmc stage="main" blocks="100"> 2637 Cannot make clones again. Use existing 1 clones 2638 Initial partition of walkers 0 1 2639 Total Sample Size =51200 2640 Walker distribution on root = 0 1 2641==================================================== 2642 SimpleFixedNodeBranch::finalize after a VMC block 2643 QMC counter = 5 2644 time step = 0.5 2645 reference energy = -17.2646 2646 reference variance = 0.346079 2647==================================================== 2648 Execution time = 3.3156417620e+00 2649</vmc> 2650<opt stage="setup"> 2651 <log> 2652 Reading configurations from h5FileRoot jopt-h2o.s005 2653 QMCCostFunctionOMP is created with 1 2654 Loading configuration from MCWalkerConfiguration::SampleStack 2655 number of walkers before load 1 2656 Using Nonlocal PP in Opt: NonLocalECP 2657 number of walkers after load: 160 2658Using buffers for temporary storage in QMCCostFunction. 2659 2660Memory usage: 2661Linear method (approx matrix usage: 4*N^2): 2.0160320000e+00 MB 2662Deriv,HDerivRecord: 9.6384000000e-01 MB 2663Buffer memory cost: MB/walker MB/total 2664Orbitals only: 2.3040000000e-03 3.6864000000e-01 2665Orbitals + dervs: 1.1520000000e-02 1.8432000000e+00 2666Inverse: 2.5600000000e-04 4.0960000000e-02 2667Determinants: 2.6928000000e-02 4.3084800000e+00 2668 VMC Eavg = -9.1609624918e+00 2669 VMC Evar = 3.8673053642e+02 2670 Total weights = 5.1200000000e+04 2671 Execution time = 5.0236956700e-01 2672 </log> 2673</opt> 2674<opt stage="main" walkers="51200"> 2675 <log> 2676Iteration: 1/1 2677od_largest 3.4384941310e+11 2678 stabilityBase -6.0000000000e+00 2679 stabilizerScale 2.0000000000e+00 2680 Using XS:-6.0000000000e+00 0 0 2681ERROR CostFunction-> Number of Effective Walkers is too small 2.9585417586e+02 NumWalkersEff/NumSamples 5.7784018723e-03 2682ERROR CostFunction-> Number of Effective Walkers is too small 7.7474220064e+01 NumWalkersEff/NumSamples 1.5131683606e-03 2683ERROR CostFunction-> Number of Effective Walkers is too small 1.9355124024e+01 NumWalkersEff/NumSamples 3.7802976610e-04 2684ERROR CostFunction-> Number of Effective Walkers is too small 2.4278645991e+02 NumWalkersEff/NumSamples 4.7419230452e-03 2685ERROR CostFunction-> Number of Effective Walkers is too small 7.7474220064e+01 NumWalkersEff/NumSamples 1.5131683606e-03 2686 Failed Step. Largest LM parameter change:2.0913908411e+02 2687ERROR Using XS:-4.0000000000e+00 1 0 2688ERROR CostFunction-> Number of Effective Walkers is too small 2.9566857498e+02 NumWalkersEff/NumSamples 5.7747768551e-03 2689ERROR CostFunction-> Number of Effective Walkers is too small 7.7445569590e+01 NumWalkersEff/NumSamples 1.5126087810e-03 2690ERROR CostFunction-> Number of Effective Walkers is too small 1.9350513734e+01 NumWalkersEff/NumSamples 3.7793972137e-04 2691ERROR CostFunction-> Number of Effective Walkers is too small 2.4269172216e+02 NumWalkersEff/NumSamples 4.7400726985e-03 2692ERROR CostFunction-> Number of Effective Walkers is too small 7.7445569590e+01 NumWalkersEff/NumSamples 1.5126087810e-03 2693 Failed Step. Largest LM parameter change:2.0915521903e+02 2694ERROR Using XS:-2.0000000000e+00 2 0 2695ERROR CostFunction-> Number of Effective Walkers is too small 2.9420718138e+02 NumWalkersEff/NumSamples 5.7462340114e-03 2696ERROR CostFunction-> Number of Effective Walkers is too small 7.7219668610e+01 NumWalkersEff/NumSamples 1.5081966525e-03 2697ERROR CostFunction-> Number of Effective Walkers is too small 1.9314158790e+01 NumWalkersEff/NumSamples 3.7722966386e-04 2698ERROR CostFunction-> Number of Effective Walkers is too small 2.4194469220e+02 NumWalkersEff/NumSamples 4.7254822695e-03 2699ERROR CostFunction-> Number of Effective Walkers is too small 7.7219668610e+01 NumWalkersEff/NumSamples 1.5081966525e-03 2700 Failed Step. Largest LM parameter change:2.0928271274e+02 2701ERROR Using XS:0.0000000000e+00 3 0 2702ERROR CostFunction-> Number of Effective Walkers is too small 6.2186124698e+03 NumWalkersEff/NumSamples 1.2145727480e-01 2703ERROR CostFunction-> Number of Effective Walkers is too small 2.6081992889e+01 NumWalkersEff/NumSamples 5.0941392362e-04 2704ERROR CostFunction-> Number of Effective Walkers is too small 1.4769725059e+00 NumWalkersEff/NumSamples 2.8847119256e-05 2705ERROR CostFunction-> Number of Effective Walkers is too small 8.3686909541e+02 NumWalkersEff/NumSamples 1.6345099520e-02 2706ERROR CostFunction-> Number of Effective Walkers is too small 2.6081992889e+01 NumWalkersEff/NumSamples 5.0941392362e-04 2707 Failed Step. Largest LM parameter change:1.0084038584e+02 2708ERROR Using XS:2.0000000000e+00 4 0 2709 Good Step. Largest LM parameter change:3.4713092314e-01 2710 OldCost: -1.6386372652e+01 NewCost: -1.6386536820e+01 Delta Cost:-1.6416748860e-04 2711 Current ene: -1.7258137725e+01 2712 Current var: 1.7388036940e-01 2713 Current ene_urw: -1.7257969607e+01 2714 Current var_urw: 1.7317798410e-01 2715Setting new Parameters 2716ERROR Execution time = 1.0670828133e+01 2717 </log> 2718 <optVariables href="jopt-h2o.s005.opt.xml"> 2719CSFcoeff_1 -3.1687806780e-02 3 1 ON 0 2720CSFcoeff_2 3.2244152277e-02 3 1 ON 1 2721CSFcoeff_3 -1.5041816127e-02 3 1 ON 2 2722CSFcoeff_4 1.9641228419e-02 3 1 ON 3 2723CSFcoeff_5 -1.7773333575e-02 3 1 ON 4 2724CSFcoeff_6 -1.9390321068e-02 3 1 ON 5 2725CSFcoeff_7 9.2752788706e-03 3 1 ON 6 2726CSFcoeff_8 1.9620031635e-02 3 1 ON 7 2727CSFcoeff_9 -1.5303132116e-02 3 1 ON 8 2728CSFcoeff_10 -1.6790615625e-02 3 1 ON 9 2729CSFcoeff_11 -1.4678407914e-02 3 1 ON 10 2730CSFcoeff_12 1.4079819149e-02 3 1 ON 11 2731CSFcoeff_13 3.2856708725e-02 3 1 ON 12 2732CSFcoeff_14 -1.6384763720e-02 3 1 ON 13 2733CSFcoeff_15 -1.6914189032e-02 3 1 ON 14 2734CSFcoeff_16 -1.6241496689e-02 3 1 ON 15 2735CSFcoeff_17 1.2681465324e-02 3 1 ON 16 2736CSFcoeff_18 -1.2591927179e-02 3 1 ON 17 2737CSFcoeff_19 -1.8036970927e-02 3 1 ON 18 2738CSFcoeff_20 -1.1350090792e-02 3 1 ON 19 2739CSFcoeff_21 1.4777656442e-02 3 1 ON 20 2740CSFcoeff_22 -1.7352683333e-02 3 1 ON 21 2741CSFcoeff_23 1.2536935118e-02 3 1 ON 22 2742CSFcoeff_24 -1.4640403069e-02 3 1 ON 23 2743CSFcoeff_25 5.0933304588e-03 3 1 ON 24 2744CSFcoeff_26 1.2360601212e-03 3 1 ON 25 2745CSFcoeff_27 -1.1013195970e-02 3 1 ON 26 2746CSFcoeff_28 9.7749485647e-04 3 1 ON 27 2747CSFcoeff_29 -1.1903691273e-02 3 1 ON 28 2748CSFcoeff_30 1.0297726644e-02 3 1 ON 29 2749CSFcoeff_31 -1.0971946425e-02 3 1 ON 30 2750CSFcoeff_32 -3.6542011522e-03 3 1 ON 31 2751CSFcoeff_33 8.4598334064e-03 3 1 ON 32 2752CSFcoeff_34 -8.7718766870e-03 3 1 ON 33 2753CSFcoeff_35 7.6892308915e-03 3 1 ON 34 2754CSFcoeff_36 -4.6705295201e-03 3 1 ON 35 2755CSFcoeff_37 1.4852568389e-02 3 1 ON 36 2756CSFcoeff_38 -8.0087087977e-03 3 1 ON 37 2757CSFcoeff_39 7.8526299824e-03 3 1 ON 38 2758CSFcoeff_40 -1.1967116909e-02 3 1 ON 39 2759CSFcoeff_41 5.7685454311e-03 3 1 ON 40 2760CSFcoeff_42 -1.2938019649e-03 3 1 ON 41 2761CSFcoeff_43 1.1428084640e-02 3 1 ON 42 2762CSFcoeff_44 -1.0354898643e-02 3 1 ON 43 2763CSFcoeff_45 -1.3026176026e-02 3 1 ON 44 2764CSFcoeff_46 -2.9881485163e-03 3 1 ON 45 2765CSFcoeff_47 1.1524358424e-02 3 1 ON 46 2766CSFcoeff_48 -6.8766204103e-03 3 1 ON 47 2767CSFcoeff_49 7.8676587988e-03 3 1 ON 48 2768CSFcoeff_50 -3.8069538834e-03 3 1 ON 49 2769CSFcoeff_51 5.7079366052e-04 3 1 ON 50 2770CSFcoeff_52 -3.2969084862e-03 3 1 ON 51 2771CSFcoeff_53 -3.8023486865e-03 3 1 ON 52 2772CSFcoeff_54 -6.1992796597e-03 3 1 ON 53 2773CSFcoeff_55 -1.7914041769e-03 3 1 ON 54 2774CSFcoeff_56 1.3201833821e-03 3 1 ON 55 2775CSFcoeff_57 -8.8644809231e-03 3 1 ON 56 2776CSFcoeff_58 -3.2546301012e-03 3 1 ON 57 2777CSFcoeff_59 3.2902321519e-03 3 1 ON 58 2778CSFcoeff_60 -4.7215320008e-03 3 1 ON 59 2779CSFcoeff_61 3.7679231758e-03 3 1 ON 60 2780CSFcoeff_62 -3.1664783647e-03 3 1 ON 61 2781CSFcoeff_63 1.4085950963e-03 3 1 ON 62 2782CSFcoeff_64 1.0093034240e-02 3 1 ON 63 2783CSFcoeff_65 -5.4910323137e-03 3 1 ON 64 2784CSFcoeff_66 -6.1462745428e-03 3 1 ON 65 2785CSFcoeff_67 3.9386807381e-03 3 1 ON 66 2786CSFcoeff_68 -4.1621879138e-03 3 1 ON 67 2787CSFcoeff_69 -7.6267918153e-03 3 1 ON 68 2788CSFcoeff_70 -2.7315717176e-03 3 1 ON 69 2789CSFcoeff_71 1.2801436151e-03 3 1 ON 70 2790CSFcoeff_72 -3.5788287800e-03 3 1 ON 71 2791CSFcoeff_73 -3.2661005890e-03 3 1 ON 72 2792CSFcoeff_74 5.1050178868e-03 3 1 ON 73 2793CSFcoeff_75 1.2377182739e-04 3 1 ON 74 2794CSFcoeff_76 -6.6432405484e-03 3 1 ON 75 2795CSFcoeff_77 2.3188056289e-03 3 1 ON 76 2796CSFcoeff_78 1.0847747538e-02 3 1 ON 77 2797CSFcoeff_79 5.2026286041e-03 3 1 ON 78 2798CSFcoeff_80 -5.4844686626e-03 3 1 ON 79 2799CSFcoeff_81 -1.8436286428e-03 3 1 ON 80 2800CSFcoeff_82 -3.9147948756e-03 3 1 ON 81 2801CSFcoeff_83 3.4538330337e-03 3 1 ON 82 2802CSFcoeff_84 3.8288614526e-04 3 1 ON 83 2803CSFcoeff_85 4.8706875668e-03 3 1 ON 84 2804CSFcoeff_86 7.0104681910e-03 3 1 ON 85 2805CSFcoeff_87 7.1875495325e-03 3 1 ON 86 2806CSFcoeff_88 -4.8109420419e-03 3 1 ON 87 2807CSFcoeff_89 2.0205332544e-03 3 1 ON 88 2808CSFcoeff_90 -2.5540781449e-03 3 1 ON 89 2809CSFcoeff_91 5.6676406861e-03 3 1 ON 90 2810CSFcoeff_92 1.8818122850e-03 3 1 ON 91 2811CSFcoeff_93 1.4147536196e-03 3 1 ON 92 2812CSFcoeff_94 6.8555435295e-03 3 1 ON 93 2813CSFcoeff_95 -8.3385391410e-03 3 1 ON 94 2814CSFcoeff_96 -3.5131528439e-03 3 1 ON 95 2815CSFcoeff_97 1.4016767460e-03 3 1 ON 96 2816CSFcoeff_98 -1.8292837792e-03 3 1 ON 97 2817CSFcoeff_99 2.3166051611e-03 3 1 ON 98 2818CSFcoeff_100 9.5292727768e-03 3 1 ON 99 2819CSFcoeff_101 -4.3091724649e-03 3 1 ON 100 2820CSFcoeff_102 -1.0850941271e-03 3 1 ON 101 2821CSFcoeff_103 -2.7457613901e-03 3 1 ON 102 2822CSFcoeff_104 -4.4963405810e-03 3 1 ON 103 2823CSFcoeff_105 2.2089480831e-04 3 1 ON 104 2824CSFcoeff_106 -4.4754443126e-03 3 1 ON 105 2825CSFcoeff_107 8.9492769267e-03 3 1 ON 106 2826uu_0 5.3872477848e-01 1 1 ON 107 2827uu_1 3.8553050186e-01 1 1 ON 108 2828uu_2 3.1150984276e-01 1 1 ON 109 2829uu_3 2.7263959552e-01 1 1 ON 110 2830uu_4 2.4474187008e-01 1 1 ON 111 2831uu_5 2.1945040330e-01 1 1 ON 112 2832uu_6 2.0419041216e-01 1 1 ON 113 2833uu_7 1.9128993659e-01 1 1 ON 114 2834uu_8 1.6772216504e-01 1 1 ON 115 2835uu_9 1.0450910412e-01 1 1 ON 116 2836ud_0 6.3792563496e-01 1 1 ON 117 2837ud_1 3.3138927059e-01 1 1 ON 118 2838ud_2 1.8649933505e-01 1 1 ON 119 2839ud_3 1.3383818794e-01 1 1 ON 120 2840ud_4 1.1866971915e-01 1 1 ON 121 2841ud_5 9.9653321653e-02 1 1 ON 122 2842ud_6 7.5521531164e-02 1 1 ON 123 2843ud_7 4.1542660412e-02 1 1 ON 124 2844ud_8 3.7798845473e-02 1 1 ON 125 2845ud_9 4.8799297091e-03 1 1 ON 126 2846eO_0 -1.4853199223e+01 1 1 ON 127 2847eO_1 -1.4562351766e+01 1 1 ON 128 2848eO_2 -1.3846872506e+01 1 1 ON 129 2849eO_3 -1.3112451966e+01 1 1 ON 130 2850eO_4 -1.2520348125e+01 1 1 ON 131 2851eO_5 -1.2138152429e+01 1 1 ON 132 2852eO_6 -1.2074369355e+01 1 1 ON 133 2853eO_7 -1.2014160225e+01 1 1 ON 134 2854eO_8 -1.2157671344e+01 1 1 ON 135 2855eO_9 -1.2094727247e+01 1 1 ON 136 2856eH_0 -9.0960587443e-01 1 1 ON 137 2857eH_1 -8.8962932372e-01 1 1 ON 138 2858eH_2 -8.7389124944e-01 1 1 ON 139 2859eH_3 -7.8730945033e-01 1 1 ON 140 2860eH_4 -6.8823295167e-01 1 1 ON 141 2861eH_5 -6.3241163552e-01 1 1 ON 142 2862eH_6 -6.5677336453e-01 1 1 ON 143 2863eH_7 -6.4028974925e-01 1 1 ON 144 2864eH_8 -5.7602015644e-01 1 1 ON 145 2865eH_9 -4.7000833790e-01 1 1 ON 146 2866uuO_0 5.5020432543e-06 1 1 ON 147 2867uuO_1 3.2510618224e-06 1 1 ON 148 2868uuO_2 -2.5339964239e-06 1 1 ON 149 2869uuO_3 -6.9792991713e-06 1 1 ON 150 2870uuO_4 -2.0679071935e-06 1 1 ON 151 2871uuO_5 5.8447729820e-06 1 1 ON 152 2872uuO_6 -3.0900324532e-06 1 1 ON 153 2873uuO_7 4.5413135488e-06 1 1 ON 154 2874uuO_8 4.9888953404e-06 1 1 ON 155 2875uuO_9 -3.0522106677e-06 1 1 ON 156 2876uuO_10 -6.7683327165e-06 1 1 ON 157 2877uuO_11 -2.4550643262e-06 1 1 ON 158 2878uuO_12 -1.5573896632e-06 1 1 ON 159 2879uuO_13 7.9755617601e-06 1 1 ON 160 2880uuO_14 1.5236664509e-06 1 1 ON 161 2881uuO_15 1.1848787108e-08 1 1 ON 162 2882uuO_16 1.3273947551e-05 1 1 ON 163 2883uuO_17 5.2012955071e-06 1 1 ON 164 2884uuO_18 1.3151283523e-06 1 1 ON 165 2885uuO_19 1.9909173956e-07 1 1 ON 166 2886uuO_20 -5.7279532600e-06 1 1 ON 167 2887uuO_21 -4.2716225716e-07 1 1 ON 168 2888uuO_22 6.4188869427e-08 1 1 ON 169 2889uuO_23 2.9353321499e-06 1 1 ON 170 2890uuO_24 -1.5518339986e-08 1 1 ON 171 2891uuO_25 -1.6749021072e-08 1 1 ON 172 2892udO_0 1.0704383398e-06 1 1 ON 173 2893udO_1 1.8587126503e-05 1 1 ON 174 2894udO_2 1.3360542636e-05 1 1 ON 175 2895udO_3 -9.5261859430e-06 1 1 ON 176 2896udO_4 -4.1113604102e-06 1 1 ON 177 2897udO_5 3.5338015856e-06 1 1 ON 178 2898udO_6 3.2010556079e-05 1 1 ON 179 2899udO_7 -8.4555709199e-06 1 1 ON 180 2900udO_8 1.3121203227e-05 1 1 ON 181 2901udO_9 -1.7776459570e-05 1 1 ON 182 2902udO_10 -6.7640001296e-06 1 1 ON 183 2903udO_11 -4.8007871172e-06 1 1 ON 184 2904udO_12 -4.5462176431e-06 1 1 ON 185 2905udO_13 6.3074413573e-06 1 1 ON 186 2906udO_14 2.2333761186e-06 1 1 ON 187 2907udO_15 2.4868678732e-07 1 1 ON 188 2908udO_16 3.4463199686e-05 1 1 ON 189 2909udO_17 -3.5118120733e-07 1 1 ON 190 2910udO_18 1.0964551322e-06 1 1 ON 191 2911udO_19 2.6884890749e-06 1 1 ON 192 2912udO_20 -9.4720019460e-06 1 1 ON 193 2913udO_21 7.3952115556e-08 1 1 ON 194 2914udO_22 -3.8063396918e-07 1 1 ON 195 2915udO_23 3.9897750795e-06 1 1 ON 196 2916udO_24 -4.4130247686e-07 1 1 ON 197 2917udO_25 1.1104280045e-07 1 1 ON 198 2918uuH_0 1.1781755067e-06 1 1 ON 199 2919uuH_1 8.0597983183e-06 1 1 ON 200 2920uuH_2 8.4483680005e-06 1 1 ON 201 2921uuH_3 4.4748141450e-06 1 1 ON 202 2922uuH_4 8.2802009585e-07 1 1 ON 203 2923uuH_5 -1.0566090961e-07 1 1 ON 204 2924uuH_6 1.6369243040e-05 1 1 ON 205 2925uuH_7 -1.8864566063e-06 1 1 ON 206 2926uuH_8 2.7895099618e-06 1 1 ON 207 2927uuH_9 -1.5200528083e-05 1 1 ON 208 2928uuH_10 6.5029779278e-06 1 1 ON 209 2929uuH_11 -1.3997280496e-05 1 1 ON 210 2930uuH_12 1.5799557094e-06 1 1 ON 211 2931uuH_13 -4.0530674390e-06 1 1 ON 212 2932uuH_14 -1.7362715586e-06 1 1 ON 213 2933uuH_15 2.7853380795e-08 1 1 ON 214 2934uuH_16 3.3901999868e-05 1 1 ON 215 2935uuH_17 -2.3146469745e-05 1 1 ON 216 2936uuH_18 1.8043200150e-05 1 1 ON 217 2937uuH_19 -2.7854193297e-06 1 1 ON 218 2938uuH_20 -5.7762577134e-06 1 1 ON 219 2939uuH_21 -1.4883782345e-06 1 1 ON 220 2940uuH_22 3.8185244814e-07 1 1 ON 221 2941uuH_23 1.9561963715e-06 1 1 ON 222 2942uuH_24 1.0224538769e-07 1 1 ON 223 2943uuH_25 -5.9041586616e-08 1 1 ON 224 2944udH_0 -2.6619905378e-06 1 1 ON 225 2945udH_1 -1.2051112899e-05 1 1 ON 226 2946udH_2 2.0220854647e-06 1 1 ON 227 2947udH_3 2.6095272207e-06 1 1 ON 228 2948udH_4 -6.6665943508e-07 1 1 ON 229 2949udH_5 1.2235338259e-06 1 1 ON 230 2950udH_6 -1.0730669354e-05 1 1 ON 231 2951udH_7 1.9264924615e-06 1 1 ON 232 2952udH_8 6.8733294901e-07 1 1 ON 233 2953udH_9 9.9613483795e-06 1 1 ON 234 2954udH_10 1.3753331272e-06 1 1 ON 235 2955udH_11 -1.8869347505e-06 1 1 ON 236 2956udH_12 -1.0865399843e-07 1 1 ON 237 2957udH_13 -2.1304571582e-06 1 1 ON 238 2958udH_14 -3.3191872135e-07 1 1 ON 239 2959udH_15 5.8720086961e-08 1 1 ON 240 2960udH_16 -3.8048939040e-06 1 1 ON 241 2961udH_17 -3.6944897403e-06 1 1 ON 242 2962udH_18 1.9813057661e-06 1 1 ON 243 2963udH_19 -1.7410990661e-07 1 1 ON 244 2964udH_20 5.2836556591e-07 1 1 ON 245 2965udH_21 -2.8554627302e-08 1 1 ON 246 2966udH_22 9.9075979869e-09 1 1 ON 247 2967udH_23 8.9488313455e-08 1 1 ON 248 2968udH_24 -2.1627228763e-08 1 1 ON 249 2969udH_25 -2.5727168750e-09 1 1 ON 250 2970 </optVariables> 2971 Restore the number of walkers to 1, removing 159 walkers. 2972</opt> 2973</optimization-report> 2974 QMC Execution time = 1.0688590780e+01 secs 2975 Reusing QMCFixedSampleLinearOptimize 2976 Using QMCCostFunctionOMP::QMCCostFunctionOMP 2977 2978========================================================= 2979 Start QMCFixedSampleLinearOptimize 2980 File Root jopt-h2o.s006 append = no 2981========================================================= 2982 Skip QMCDriver::putQMCInfo 2983 Resetting Properties of the walkers 1 x 14 2984 2985========================================================= 2986 Start VMCSingleOMP 2987 File Root jopt-h2o.s006 append = no 2988========================================================= 2989Using existing walkers 2990 Resetting Properties of the walkers 1 x 14 2991 2992<vmc function="put"> 2993 qmc_counter=6 my_counter=6 2994 time step = 5.0000000000e-01 2995 blocks = 100 2996 steps = 2 2997 substeps = 20 2998 current = 0 2999 target samples = 5.1200000000e+04 3000 walkers/mpi = 1 3001 3002 stepsbetweensamples = 1 3003<parameter name="blocks" condition="int">100</parameter> 3004<parameter name="check_properties" condition="int">100</parameter> 3005<parameter name="checkproperties" condition="int">100</parameter> 3006<parameter name="current" condition="int">0</parameter> 3007<parameter name="dmcwalkersperthread" condition="real">1.6000000000e+02</parameter> 3008<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 3009<parameter name="record_configs" condition="int">0</parameter> 3010<parameter name="record_walkers" condition="int">1</parameter> 3011<parameter name="recordconfigs" condition="int">0</parameter> 3012<parameter name="recordwalkers" condition="int">1</parameter> 3013<parameter name="rewind" condition="int">0</parameter> 3014<parameter name="samples" condition="real">5.1200000000e+04</parameter> 3015<parameter name="samplesperthread" condition="real">1.6000000000e+02</parameter> 3016<parameter name="steps" condition="int">2</parameter> 3017<parameter name="stepsbetweensamples" condition="int">1</parameter> 3018<parameter name="store_configs" condition="int">0</parameter> 3019<parameter name="storeconfigs" condition="int">0</parameter> 3020<parameter name="sub_steps" condition="int">20</parameter> 3021<parameter name="substeps" condition="int">20</parameter> 3022<parameter name="tau" condition="au">5.0000000000e-01</parameter> 3023<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 3024<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 3025<parameter name="use_drift" condition="string">yes</parameter> 3026<parameter name="usedrift" condition="string">yes</parameter> 3027<parameter name="walkers" condition="int">1</parameter> 3028<parameter name="warmup_steps" condition="int">25</parameter> 3029<parameter name="warmupsteps" condition="int">25</parameter> 3030 DumpConfig==false Nothing (configurations, state) will be saved. 3031 Walker Samples are dumped every 1 steps. 3032</vmc> 3033 EstimatorManager::add replace LocalEnergy estimator. 3034 EstimatorManager::add replace LocalEnergy estimator. 3035<optimization-report> 3036<vmc stage="main" blocks="100"> 3037 Cannot make clones again. Use existing 1 clones 3038 Initial partition of walkers 0 1 3039 Total Sample Size =51200 3040 Walker distribution on root = 0 1 3041==================================================== 3042 SimpleFixedNodeBranch::finalize after a VMC block 3043 QMC counter = 6 3044 time step = 0.5 3045 reference energy = -17.2553 3046 reference variance = 0.337014 3047==================================================== 3048 Execution time = 3.3154349030e+00 3049</vmc> 3050<opt stage="setup"> 3051 <log> 3052 Reading configurations from h5FileRoot jopt-h2o.s006 3053 QMCCostFunctionOMP is created with 1 3054 Loading configuration from MCWalkerConfiguration::SampleStack 3055 number of walkers before load 1 3056 Using Nonlocal PP in Opt: NonLocalECP 3057 number of walkers after load: 160 3058Using buffers for temporary storage in QMCCostFunction. 3059 3060Memory usage: 3061Linear method (approx matrix usage: 4*N^2): 2.0160320000e+00 MB 3062Deriv,HDerivRecord: 9.6384000000e-01 MB 3063Buffer memory cost: MB/walker MB/total 3064Orbitals only: 2.3040000000e-03 3.6864000000e-01 3065Orbitals + dervs: 1.1520000000e-02 1.8432000000e+00 3066Inverse: 2.5600000000e-04 4.0960000000e-02 3067Determinants: 2.6928000000e-02 4.3084800000e+00 3068 VMC Eavg = -8.9499793667e+00 3069 VMC Evar = 4.2003373023e+02 3070 Total weights = 5.1200000000e+04 3071 Execution time = 5.0133271700e-01 3072 </log> 3073</opt> 3074<opt stage="main" walkers="51200"> 3075 <log> 3076Iteration: 1/1 3077od_largest 6.4252668748e+09 3078 stabilityBase -6.0000000000e+00 3079 stabilizerScale 2.0000000000e+00 3080 Using XS:-6.0000000000e+00 0 0 3081ERROR CostFunction-> Number of Effective Walkers is too small 3.4922942534e+02 NumWalkersEff/NumSamples 6.8208872136e-03 3082ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3083ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3084ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3085ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3086ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3087 Failed Step. Largest LM parameter change:9.3570862976e+03 3088ERROR Using XS:-4.0000000000e+00 1 0 3089ERROR CostFunction-> Number of Effective Walkers is too small 3.4858138558e+02 NumWalkersEff/NumSamples 6.8082301870e-03 3090ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3091ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3092ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3093ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3094ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3095 Failed Step. Largest LM parameter change:9.3610138611e+03 3096ERROR Using XS:-2.0000000000e+00 2 0 3097ERROR CostFunction-> Number of Effective Walkers is too small 3.4349479710e+02 NumWalkersEff/NumSamples 6.7088827558e-03 3098ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3099ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3100ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3101ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3102ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3103 Failed Step. Largest LM parameter change:9.3921656149e+03 3104ERROR Using XS:0.0000000000e+00 3 0 3105ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250001e-05 3106ERROR CostFunction-> Number of Effective Walkers is too small 1.4049559894e+02 NumWalkersEff/NumSamples 2.7440546668e-03 3107ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3108ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3109ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3110ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3111 Failed Step. Largest LM parameter change:6.2981141090e+03 3112ERROR Using XS:2.0000000000e+00 4 0 3113ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3114ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3115ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3116ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3117ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3118 Failed Step. Largest LM parameter change:3.2992801927e+04 3119ERROR Using XS:4.0000000000e+00 5 0 3120Before: ax = 0.0000000000e+00 bx=5.0000039914e-01 cx=0.0000000000e+00 3121After: ax = 1.3090180450e+00 bx=6.2437643953e+00 cx=2.6180361025e+00 3122Minimum found at lambda = 6.2033769967e+00 3123 Failed Step. Largest LM parameter change:3.4558875626e+01 3124ERROR Using XS:6.0000000000e+00 6 0 3125Before: ax = 0.0000000000e+00 bx=5.0000000798e-01 cx=0.0000000000e+00 3126After: ax = 1.3090170209e+00 bx=5.2431720307e+01 cx=2.6180340544e+00 3127Minimum found at lambda = 5.2431640681e+01 3128 Failed Step. Largest LM parameter change:2.0476303538e+01 3129ERROR Using XS:8.0000000000e+00 7 0 3130Before: ax = 0.0000000000e+00 bx=5.0000000015e-01 cx=0.0000000000e+00 3131After: ax = 8.1401700024e+01 bx=3.8473488277e+02 cx=2.1099438431e+02 3132Minimum found at lambda = 3.8471781228e+02 3133 Failed Step. Largest LM parameter change:1.8761222122e+01 3134ERROR Using XS:1.0000000000e+01 8 0 3135 Good Step. Largest LM parameter change:4.9094368810e-01 3136 OldCost: -1.6387351149e+01 NewCost: -1.6387429952e+01 Delta Cost:-7.8803211050e-05 3137 Current ene: -1.7258964392e+01 3138 Current var: 1.7172439722e-01 3139 Current ene_urw: -1.7258880685e+01 3140 Current var_urw: 1.7148620794e-01 3141Setting new Parameters 3142ERROR Execution time = 2.6452208875e+01 3143 </log> 3144 <optVariables href="jopt-h2o.s006.opt.xml"> 3145CSFcoeff_1 -3.1650576468e-02 3 1 ON 0 3146CSFcoeff_2 3.2164198911e-02 3 1 ON 1 3147CSFcoeff_3 -1.5056732487e-02 3 1 ON 2 3148CSFcoeff_4 1.9555475270e-02 3 1 ON 3 3149CSFcoeff_5 -1.7770475744e-02 3 1 ON 4 3150CSFcoeff_6 -1.9375090321e-02 3 1 ON 5 3151CSFcoeff_7 9.2395721621e-03 3 1 ON 6 3152CSFcoeff_8 1.9535290321e-02 3 1 ON 7 3153CSFcoeff_9 -1.5304060641e-02 3 1 ON 8 3154CSFcoeff_10 -1.6766978028e-02 3 1 ON 9 3155CSFcoeff_11 -1.4633075559e-02 3 1 ON 10 3156CSFcoeff_12 1.4080702540e-02 3 1 ON 11 3157CSFcoeff_13 3.2882860533e-02 3 1 ON 12 3158CSFcoeff_14 -1.6351859711e-02 3 1 ON 13 3159CSFcoeff_15 -1.6877218808e-02 3 1 ON 14 3160CSFcoeff_16 -1.6218442481e-02 3 1 ON 15 3161CSFcoeff_17 1.2638139813e-02 3 1 ON 16 3162CSFcoeff_18 -1.2575179816e-02 3 1 ON 17 3163CSFcoeff_19 -1.8039613656e-02 3 1 ON 18 3164CSFcoeff_20 -1.1318172597e-02 3 1 ON 19 3165CSFcoeff_21 1.4760500049e-02 3 1 ON 20 3166CSFcoeff_22 -1.7286864724e-02 3 1 ON 21 3167CSFcoeff_23 1.2512077350e-02 3 1 ON 22 3168CSFcoeff_24 -1.4594217458e-02 3 1 ON 23 3169CSFcoeff_25 5.1040758987e-03 3 1 ON 24 3170CSFcoeff_26 1.2543650598e-03 3 1 ON 25 3171CSFcoeff_27 -1.0983753488e-02 3 1 ON 26 3172CSFcoeff_28 9.5575567883e-04 3 1 ON 27 3173CSFcoeff_29 -1.1860533176e-02 3 1 ON 28 3174CSFcoeff_30 1.0290802064e-02 3 1 ON 29 3175CSFcoeff_31 -1.0938565566e-02 3 1 ON 30 3176CSFcoeff_32 -3.6286055510e-03 3 1 ON 31 3177CSFcoeff_33 8.4565126161e-03 3 1 ON 32 3178CSFcoeff_34 -8.7425627876e-03 3 1 ON 33 3179CSFcoeff_35 7.6690437653e-03 3 1 ON 34 3180CSFcoeff_36 -4.6704853909e-03 3 1 ON 35 3181CSFcoeff_37 1.4835944914e-02 3 1 ON 36 3182CSFcoeff_38 -8.0151133538e-03 3 1 ON 37 3183CSFcoeff_39 7.8305255886e-03 3 1 ON 38 3184CSFcoeff_40 -1.1986268618e-02 3 1 ON 39 3185CSFcoeff_41 5.7478438537e-03 3 1 ON 40 3186CSFcoeff_42 -1.3240480372e-03 3 1 ON 41 3187CSFcoeff_43 1.1401847652e-02 3 1 ON 42 3188CSFcoeff_44 -1.0312137840e-02 3 1 ON 43 3189CSFcoeff_45 -1.3078855805e-02 3 1 ON 44 3190CSFcoeff_46 -3.0258847018e-03 3 1 ON 45 3191CSFcoeff_47 1.1487660304e-02 3 1 ON 46 3192CSFcoeff_48 -6.9023885898e-03 3 1 ON 47 3193CSFcoeff_49 7.8457032033e-03 3 1 ON 48 3194CSFcoeff_50 -3.7913019109e-03 3 1 ON 49 3195CSFcoeff_51 5.8094777372e-04 3 1 ON 50 3196CSFcoeff_52 -3.3289972083e-03 3 1 ON 51 3197CSFcoeff_53 -3.7793406811e-03 3 1 ON 52 3198CSFcoeff_54 -6.1518270585e-03 3 1 ON 53 3199CSFcoeff_55 -1.7697473436e-03 3 1 ON 54 3200CSFcoeff_56 1.3235360364e-03 3 1 ON 55 3201CSFcoeff_57 -8.8209444198e-03 3 1 ON 56 3202CSFcoeff_58 -3.2593275877e-03 3 1 ON 57 3203CSFcoeff_59 3.2934198760e-03 3 1 ON 58 3204CSFcoeff_60 -4.6931130064e-03 3 1 ON 59 3205CSFcoeff_61 3.7470207692e-03 3 1 ON 60 3206CSFcoeff_62 -3.1467034243e-03 3 1 ON 61 3207CSFcoeff_63 1.3954672843e-03 3 1 ON 62 3208CSFcoeff_64 1.0068051828e-02 3 1 ON 63 3209CSFcoeff_65 -5.4717278272e-03 3 1 ON 64 3210CSFcoeff_66 -6.0807588729e-03 3 1 ON 65 3211CSFcoeff_67 3.9483761470e-03 3 1 ON 66 3212CSFcoeff_68 -4.1732562099e-03 3 1 ON 67 3213CSFcoeff_69 -7.6029383529e-03 3 1 ON 68 3214CSFcoeff_70 -2.7872141558e-03 3 1 ON 69 3215CSFcoeff_71 1.3122599492e-03 3 1 ON 70 3216CSFcoeff_72 -3.5938633596e-03 3 1 ON 71 3217CSFcoeff_73 -3.2402613746e-03 3 1 ON 72 3218CSFcoeff_74 5.0461494918e-03 3 1 ON 73 3219CSFcoeff_75 1.1068023537e-04 3 1 ON 74 3220CSFcoeff_76 -6.6475934625e-03 3 1 ON 75 3221CSFcoeff_77 2.3555510006e-03 3 1 ON 76 3222CSFcoeff_78 1.0828866825e-02 3 1 ON 77 3223CSFcoeff_79 5.1839300611e-03 3 1 ON 78 3224CSFcoeff_80 -5.4671890241e-03 3 1 ON 79 3225CSFcoeff_81 -1.8635121689e-03 3 1 ON 80 3226CSFcoeff_82 -3.8802167634e-03 3 1 ON 81 3227CSFcoeff_83 3.3877268423e-03 3 1 ON 82 3228CSFcoeff_84 4.0948510537e-04 3 1 ON 83 3229CSFcoeff_85 4.8807515226e-03 3 1 ON 84 3230CSFcoeff_86 6.8904546296e-03 3 1 ON 85 3231CSFcoeff_87 7.1222977322e-03 3 1 ON 86 3232CSFcoeff_88 -4.7495551404e-03 3 1 ON 87 3233CSFcoeff_89 1.9670543624e-03 3 1 ON 88 3234CSFcoeff_90 -2.6779815861e-03 3 1 ON 89 3235CSFcoeff_91 5.6583818310e-03 3 1 ON 90 3236CSFcoeff_92 1.8629811863e-03 3 1 ON 91 3237CSFcoeff_93 1.3869848878e-03 3 1 ON 92 3238CSFcoeff_94 6.8214876883e-03 3 1 ON 93 3239CSFcoeff_95 -8.3110227011e-03 3 1 ON 94 3240CSFcoeff_96 -3.5469586174e-03 3 1 ON 95 3241CSFcoeff_97 1.3896360397e-03 3 1 ON 96 3242CSFcoeff_98 -1.8088363552e-03 3 1 ON 97 3243CSFcoeff_99 2.3298947299e-03 3 1 ON 98 3244CSFcoeff_100 9.5339680449e-03 3 1 ON 99 3245CSFcoeff_101 -4.3298647985e-03 3 1 ON 100 3246CSFcoeff_102 -1.1268470592e-03 3 1 ON 101 3247CSFcoeff_103 -2.7137505936e-03 3 1 ON 102 3248CSFcoeff_104 -4.5187226350e-03 3 1 ON 103 3249CSFcoeff_105 2.2124235152e-04 3 1 ON 104 3250CSFcoeff_106 -4.3925033061e-03 3 1 ON 105 3251CSFcoeff_107 8.9487902957e-03 3 1 ON 106 3252uu_0 5.3847125201e-01 1 1 ON 107 3253uu_1 3.8581215529e-01 1 1 ON 108 3254uu_2 3.1131123994e-01 1 1 ON 109 3255uu_3 2.7227543562e-01 1 1 ON 110 3256uu_4 2.4425732105e-01 1 1 ON 111 3257uu_5 2.1892459328e-01 1 1 ON 112 3258uu_6 2.0362167372e-01 1 1 ON 113 3259uu_7 1.9054193118e-01 1 1 ON 114 3260uu_8 1.6683126506e-01 1 1 ON 115 3261uu_9 1.0535654529e-01 1 1 ON 116 3262ud_0 6.3766431705e-01 1 1 ON 117 3263ud_1 3.3126431975e-01 1 1 ON 118 3264ud_2 1.8609554603e-01 1 1 ON 119 3265ud_3 1.3333391898e-01 1 1 ON 120 3266ud_4 1.1801985358e-01 1 1 ON 121 3267ud_5 9.9016851129e-02 1 1 ON 122 3268ud_6 7.4936368798e-02 1 1 ON 123 3269ud_7 4.0768209177e-02 1 1 ON 124 3270ud_8 3.6408479071e-02 1 1 ON 125 3271ud_9 4.6888878248e-03 1 1 ON 126 3272eO_0 -1.4385472877e+01 1 1 ON 127 3273eO_1 -1.4093189785e+01 1 1 ON 128 3274eO_2 -1.3376965351e+01 1 1 ON 129 3275eO_3 -1.2640079499e+01 1 1 ON 130 3276eO_4 -1.2044596137e+01 1 1 ON 131 3277eO_5 -1.1660799820e+01 1 1 ON 132 3278eO_6 -1.1596450212e+01 1 1 ON 133 3279eO_7 -1.1535689384e+01 1 1 ON 134 3280eO_8 -1.1682028428e+01 1 1 ON 135 3281eO_9 -1.1603783559e+01 1 1 ON 136 3282eH_0 -9.0757586560e-01 1 1 ON 137 3283eH_1 -8.8756158308e-01 1 1 ON 138 3284eH_2 -8.7165573801e-01 1 1 ON 139 3285eH_3 -7.8513761217e-01 1 1 ON 140 3286eH_4 -6.8611062385e-01 1 1 ON 141 3287eH_5 -6.3021482708e-01 1 1 ON 142 3288eH_6 -6.5453494387e-01 1 1 ON 143 3289eH_7 -6.3853705587e-01 1 1 ON 144 3290eH_8 -5.7377025640e-01 1 1 ON 145 3291eH_9 -4.6733756811e-01 1 1 ON 146 3292uuO_0 5.6460856777e-06 1 1 ON 147 3293uuO_1 3.2907350351e-06 1 1 ON 148 3294uuO_2 -2.7014875567e-06 1 1 ON 149 3295uuO_3 -7.1796316035e-06 1 1 ON 150 3296uuO_4 -2.0809590262e-06 1 1 ON 151 3297uuO_5 5.8548670965e-06 1 1 ON 152 3298uuO_6 -3.3080495730e-06 1 1 ON 153 3299uuO_7 4.4236919354e-06 1 1 ON 154 3300uuO_8 4.9318775371e-06 1 1 ON 155 3301uuO_9 -3.0033918131e-06 1 1 ON 156 3302uuO_10 -6.9051989567e-06 1 1 ON 157 3303uuO_11 -2.2306927392e-06 1 1 ON 158 3304uuO_12 -1.5714041265e-06 1 1 ON 159 3305uuO_13 8.2186256150e-06 1 1 ON 160 3306uuO_14 1.5344967268e-06 1 1 ON 161 3307uuO_15 1.2461478606e-08 1 1 ON 162 3308uuO_16 1.3059647565e-05 1 1 ON 163 3309uuO_17 5.5349749356e-06 1 1 ON 164 3310uuO_18 1.1078969349e-06 1 1 ON 165 3311uuO_19 2.2606358131e-07 1 1 ON 166 3312uuO_20 -5.7909466952e-06 1 1 ON 167 3313uuO_21 -4.0600416467e-07 1 1 ON 168 3314uuO_22 5.9903957532e-08 1 1 ON 169 3315uuO_23 2.9556701852e-06 1 1 ON 170 3316uuO_24 -2.0164358392e-08 1 1 ON 171 3317uuO_25 -1.5799196877e-08 1 1 ON 172 3318udO_0 1.0448149650e-06 1 1 ON 173 3319udO_1 1.8546974729e-05 1 1 ON 174 3320udO_2 1.3344989734e-05 1 1 ON 175 3321udO_3 -9.4766275922e-06 1 1 ON 176 3322udO_4 -4.1010623685e-06 1 1 ON 177 3323udO_5 3.5639416901e-06 1 1 ON 178 3324udO_6 3.1933351377e-05 1 1 ON 179 3325udO_7 -8.4865290348e-06 1 1 ON 180 3326udO_8 1.3070362039e-05 1 1 ON 181 3327udO_9 -1.7658928929e-05 1 1 ON 182 3328udO_10 -6.7304983216e-06 1 1 ON 183 3329udO_11 -4.7619445895e-06 1 1 ON 184 3330udO_12 -4.5453775004e-06 1 1 ON 185 3331udO_13 6.2410770526e-06 1 1 ON 186 3332udO_14 2.2301181049e-06 1 1 ON 187 3333udO_15 2.4891530131e-07 1 1 ON 188 3334udO_16 3.4272375912e-05 1 1 ON 189 3335udO_17 -3.9119424841e-07 1 1 ON 190 3336udO_18 1.0977007851e-06 1 1 ON 191 3337udO_19 2.6943738938e-06 1 1 ON 192 3338udO_20 -9.4023587136e-06 1 1 ON 193 3339udO_21 6.4417982035e-08 1 1 ON 194 3340udO_22 -3.7989488288e-07 1 1 ON 195 3341udO_23 3.9803183295e-06 1 1 ON 196 3342udO_24 -4.3755278549e-07 1 1 ON 197 3343udO_25 1.1034854381e-07 1 1 ON 198 3344uuH_0 1.3402100800e-06 1 1 ON 199 3345uuH_1 8.6485672813e-06 1 1 ON 200 3346uuH_2 8.3669984690e-06 1 1 ON 201 3347uuH_3 4.0161187887e-06 1 1 ON 202 3348uuH_4 7.3523098640e-07 1 1 ON 203 3349uuH_5 -1.5475074729e-07 1 1 ON 204 3350uuH_6 1.6956373475e-05 1 1 ON 205 3351uuH_7 -2.5151658170e-06 1 1 ON 206 3352uuH_8 2.9088078023e-06 1 1 ON 207 3353uuH_9 -1.5566936418e-05 1 1 ON 208 3354uuH_10 6.1206917994e-06 1 1 ON 209 3355uuH_11 -1.3568787613e-05 1 1 ON 210 3356uuH_12 1.4724983928e-06 1 1 ON 211 3357uuH_13 -3.5020853508e-06 1 1 ON 212 3358uuH_14 -1.6746111269e-06 1 1 ON 213 3359uuH_15 3.1860477459e-08 1 1 ON 214 3360uuH_16 3.3907900759e-05 1 1 ON 215 3361uuH_17 -2.2456253621e-05 1 1 ON 216 3362uuH_18 1.7626103124e-05 1 1 ON 217 3363uuH_19 -2.6961990365e-06 1 1 ON 218 3364uuH_20 -5.9599459224e-06 1 1 ON 219 3365uuH_21 -1.4527211253e-06 1 1 ON 220 3366uuH_22 3.7065208271e-07 1 1 ON 221 3367uuH_23 2.0047376455e-06 1 1 ON 222 3368uuH_24 9.4144499332e-08 1 1 ON 223 3369uuH_25 -5.6835853570e-08 1 1 ON 224 3370udH_0 -2.6907632130e-06 1 1 ON 225 3371udH_1 -1.2064504623e-05 1 1 ON 226 3372udH_2 2.0068796752e-06 1 1 ON 227 3373udH_3 2.6091943876e-06 1 1 ON 228 3374udH_4 -6.9405417294e-07 1 1 ON 229 3375udH_5 1.2274748680e-06 1 1 ON 230 3376udH_6 -1.0661209301e-05 1 1 ON 231 3377udH_7 1.9319501591e-06 1 1 ON 232 3378udH_8 7.0859909640e-07 1 1 ON 233 3379udH_9 9.9303649087e-06 1 1 ON 234 3380udH_10 1.3108196025e-06 1 1 ON 235 3381udH_11 -1.8039885097e-06 1 1 ON 236 3382udH_12 -1.4473535217e-07 1 1 ON 237 3383udH_13 -2.0974367754e-06 1 1 ON 238 3384udH_14 -3.0476651766e-07 1 1 ON 239 3385udH_15 5.9785892085e-08 1 1 ON 240 3386udH_16 -3.7506435246e-06 1 1 ON 241 3387udH_17 -3.5384393391e-06 1 1 ON 242 3388udH_18 1.8272860218e-06 1 1 ON 243 3389udH_19 -1.3291204070e-07 1 1 ON 244 3390udH_20 4.9860415010e-07 1 1 ON 245 3391udH_21 -8.6813458653e-09 1 1 ON 246 3392udH_22 3.3284880687e-09 1 1 ON 247 3393udH_23 9.8612710485e-08 1 1 ON 248 3394udH_24 -2.7543266485e-08 1 1 ON 249 3395udH_25 -9.7752421536e-10 1 1 ON 250 3396 </optVariables> 3397 Restore the number of walkers to 1, removing 159 walkers. 3398</opt> 3399</optimization-report> 3400 QMC Execution time = 2.6468938936e+01 secs 3401 Reusing QMCFixedSampleLinearOptimize 3402 Using QMCCostFunctionOMP::QMCCostFunctionOMP 3403 3404========================================================= 3405 Start QMCFixedSampleLinearOptimize 3406 File Root jopt-h2o.s007 append = no 3407========================================================= 3408 Skip QMCDriver::putQMCInfo 3409 Resetting Properties of the walkers 1 x 14 3410 3411========================================================= 3412 Start VMCSingleOMP 3413 File Root jopt-h2o.s007 append = no 3414========================================================= 3415Using existing walkers 3416 Resetting Properties of the walkers 1 x 14 3417 3418<vmc function="put"> 3419 qmc_counter=7 my_counter=7 3420 time step = 5.0000000000e-01 3421 blocks = 100 3422 steps = 2 3423 substeps = 20 3424 current = 0 3425 target samples = 5.1200000000e+04 3426 walkers/mpi = 1 3427 3428 stepsbetweensamples = 1 3429<parameter name="blocks" condition="int">100</parameter> 3430<parameter name="check_properties" condition="int">100</parameter> 3431<parameter name="checkproperties" condition="int">100</parameter> 3432<parameter name="current" condition="int">0</parameter> 3433<parameter name="dmcwalkersperthread" condition="real">1.6000000000e+02</parameter> 3434<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 3435<parameter name="record_configs" condition="int">0</parameter> 3436<parameter name="record_walkers" condition="int">1</parameter> 3437<parameter name="recordconfigs" condition="int">0</parameter> 3438<parameter name="recordwalkers" condition="int">1</parameter> 3439<parameter name="rewind" condition="int">0</parameter> 3440<parameter name="samples" condition="real">5.1200000000e+04</parameter> 3441<parameter name="samplesperthread" condition="real">1.6000000000e+02</parameter> 3442<parameter name="steps" condition="int">2</parameter> 3443<parameter name="stepsbetweensamples" condition="int">1</parameter> 3444<parameter name="store_configs" condition="int">0</parameter> 3445<parameter name="storeconfigs" condition="int">0</parameter> 3446<parameter name="sub_steps" condition="int">20</parameter> 3447<parameter name="substeps" condition="int">20</parameter> 3448<parameter name="tau" condition="au">5.0000000000e-01</parameter> 3449<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 3450<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 3451<parameter name="use_drift" condition="string">yes</parameter> 3452<parameter name="usedrift" condition="string">yes</parameter> 3453<parameter name="walkers" condition="int">1</parameter> 3454<parameter name="warmup_steps" condition="int">25</parameter> 3455<parameter name="warmupsteps" condition="int">25</parameter> 3456 DumpConfig==false Nothing (configurations, state) will be saved. 3457 Walker Samples are dumped every 1 steps. 3458</vmc> 3459 EstimatorManager::add replace LocalEnergy estimator. 3460 EstimatorManager::add replace LocalEnergy estimator. 3461<optimization-report> 3462<vmc stage="main" blocks="100"> 3463 Cannot make clones again. Use existing 1 clones 3464 Initial partition of walkers 0 1 3465 Total Sample Size =51200 3466 Walker distribution on root = 0 1 3467==================================================== 3468 SimpleFixedNodeBranch::finalize after a VMC block 3469 QMC counter = 7 3470 time step = 0.5 3471 reference energy = -17.2557 3472 reference variance = 0.484883 3473==================================================== 3474 Execution time = 3.3105681500e+00 3475</vmc> 3476<opt stage="setup"> 3477 <log> 3478 Reading configurations from h5FileRoot jopt-h2o.s007 3479 QMCCostFunctionOMP is created with 1 3480 Loading configuration from MCWalkerConfiguration::SampleStack 3481 number of walkers before load 1 3482 Using Nonlocal PP in Opt: NonLocalECP 3483 number of walkers after load: 160 3484Using buffers for temporary storage in QMCCostFunction. 3485 3486Memory usage: 3487Linear method (approx matrix usage: 4*N^2): 2.0160320000e+00 MB 3488Deriv,HDerivRecord: 9.6384000000e-01 MB 3489Buffer memory cost: MB/walker MB/total 3490Orbitals only: 2.3040000000e-03 3.6864000000e-01 3491Orbitals + dervs: 1.1520000000e-02 1.8432000000e+00 3492Inverse: 2.5600000000e-04 4.0960000000e-02 3493Determinants: 2.6928000000e-02 4.3084800000e+00 3494 VMC Eavg = -8.7203086962e+00 3495 VMC Evar = 4.0526877889e+02 3496 Total weights = 5.1200000000e+04 3497 Execution time = 5.0208823201e-01 3498 </log> 3499</opt> 3500<opt stage="main" walkers="51200"> 3501 <log> 3502Iteration: 1/1 3503od_largest 1.3594184066e+10 3504 stabilityBase -6.0000000000e+00 3505 stabilizerScale 2.0000000000e+00 3506 Using XS:-6.0000000000e+00 0 0 3507ERROR CostFunction-> Number of Effective Walkers is too small 4.9298636970e+00 NumWalkersEff/NumSamples 9.6286400331e-05 3508ERROR CostFunction-> Number of Effective Walkers is too small 3.6197529158e+02 NumWalkersEff/NumSamples 7.0698299137e-03 3509ERROR CostFunction-> Number of Effective Walkers is too small 4.3280031389e+00 NumWalkersEff/NumSamples 8.4531311307e-05 3510ERROR CostFunction-> Number of Effective Walkers is too small 3.3022375969e+00 NumWalkersEff/NumSamples 6.4496828064e-05 3511ERROR CostFunction-> Number of Effective Walkers is too small 5.0458566880e+00 NumWalkersEff/NumSamples 9.8551888437e-05 3512ERROR CostFunction-> Number of Effective Walkers is too small 4.3280031389e+00 NumWalkersEff/NumSamples 8.4531311307e-05 3513 Failed Step. Largest LM parameter change:8.9712944789e+02 3514ERROR Using XS:-4.0000000000e+00 1 0 3515ERROR CostFunction-> Number of Effective Walkers is too small 4.7502388748e+00 NumWalkersEff/NumSamples 9.2778103023e-05 3516ERROR CostFunction-> Number of Effective Walkers is too small 3.6005490499e+02 NumWalkersEff/NumSamples 7.0323223630e-03 3517ERROR CostFunction-> Number of Effective Walkers is too small 4.3170280977e+00 NumWalkersEff/NumSamples 8.4316955032e-05 3518ERROR CostFunction-> Number of Effective Walkers is too small 3.2837242860e+00 NumWalkersEff/NumSamples 6.4135239960e-05 3519ERROR CostFunction-> Number of Effective Walkers is too small 5.0251887443e+00 NumWalkersEff/NumSamples 9.8148217661e-05 3520ERROR CostFunction-> Number of Effective Walkers is too small 4.3170280977e+00 NumWalkersEff/NumSamples 8.4316955032e-05 3521 Failed Step. Largest LM parameter change:9.0111125254e+02 3522ERROR Using XS:-2.0000000000e+00 2 0 3523ERROR CostFunction-> Number of Effective Walkers is too small 3.5962159109e+00 NumWalkersEff/NumSamples 7.0238592010e-05 3524ERROR CostFunction-> Number of Effective Walkers is too small 3.4338068971e+02 NumWalkersEff/NumSamples 6.7066540958e-03 3525ERROR CostFunction-> Number of Effective Walkers is too small 4.2300804624e+00 NumWalkersEff/NumSamples 8.2618759032e-05 3526ERROR CostFunction-> Number of Effective Walkers is too small 3.1318938520e+00 NumWalkersEff/NumSamples 6.1169801797e-05 3527ERROR CostFunction-> Number of Effective Walkers is too small 4.8720978187e+00 NumWalkersEff/NumSamples 9.5158160521e-05 3528ERROR CostFunction-> Number of Effective Walkers is too small 4.2300804624e+00 NumWalkersEff/NumSamples 8.2618759032e-05 3529 Failed Step. Largest LM parameter change:9.3364241617e+02 3530ERROR Using XS:0.0000000000e+00 3 0 3531ERROR CostFunction-> Number of Effective Walkers is too small 1.0003850946e+00 NumWalkersEff/NumSamples 1.9538771378e-05 3532ERROR CostFunction-> Number of Effective Walkers is too small 3.4958030703e+01 NumWalkersEff/NumSamples 6.8277403716e-04 3533ERROR CostFunction-> Number of Effective Walkers is too small 1.8915484947e+00 NumWalkersEff/NumSamples 3.6944306536e-05 3534ERROR CostFunction-> Number of Effective Walkers is too small 1.8831380761e+00 NumWalkersEff/NumSamples 3.6780040548e-05 3535ERROR CostFunction-> Number of Effective Walkers is too small 1.6500153539e+00 NumWalkersEff/NumSamples 3.2226862381e-05 3536ERROR CostFunction-> Number of Effective Walkers is too small 1.8915484947e+00 NumWalkersEff/NumSamples 3.6944306536e-05 3537 Failed Step. Largest LM parameter change:2.4552820138e+03 3538ERROR Using XS:2.0000000000e+00 4 0 3539Before: ax = 0.0000000000e+00 bx=5.0001037725e-01 cx=0.0000000000e+00 3540Problems bracketing minimum. Lower Value returned. 3541 Failed Step. Largest LM parameter change:5.7617599760e+01 3542ERROR Using XS:4.0000000000e+00 5 0 3543Before: ax = 0.0000000000e+00 bx=5.0000043718e-01 cx=0.0000000000e+00 3544Problems bracketing minimum. Lower Value returned. 3545 Failed Step. Largest LM parameter change:7.6754643065e+01 3546ERROR Using XS:6.0000000000e+00 6 0 3547Before: ax = 0.0000000000e+00 bx=5.0000000845e-01 cx=0.0000000000e+00 3548Problems bracketing minimum. Lower Value returned. 3549 Failed Step. Largest LM parameter change:3.3061662657e+02 3550ERROR Using XS:8.0000000000e+00 7 0 3551Before: ax = 0.0000000000e+00 bx=5.0000000016e-01 cx=0.0000000000e+00 3552Problems bracketing minimum. Lower Value returned. 3553 Failed Step. Largest LM parameter change:4.2645603558e+02 3554ERROR Using XS:1.0000000000e+01 8 0 3555 Good Step. Largest LM parameter change:6.4841642722e+00 3556 OldCost: -1.6386019292e+01 NewCost: -1.6386055646e+01 Delta Cost:-3.6353664836e-05 3557 Current ene: -1.7257152044e+01 3558 Current var: 1.6477591105e-01 3559 Current ene_urw: -1.7257118888e+01 3560 Current var_urw: 1.6485568015e-01 3561Setting new Parameters 3562ERROR Execution time = 1.8859818381e+01 3563 </log> 3564 <optVariables href="jopt-h2o.s007.opt.xml"> 3565CSFcoeff_1 -3.1626410723e-02 3 1 ON 0 3566CSFcoeff_2 3.2125419463e-02 3 1 ON 1 3567CSFcoeff_3 -1.5046138649e-02 3 1 ON 2 3568CSFcoeff_4 1.9515848341e-02 3 1 ON 3 3569CSFcoeff_5 -1.7766356099e-02 3 1 ON 4 3570CSFcoeff_6 -1.9405325299e-02 3 1 ON 5 3571CSFcoeff_7 9.2250099530e-03 3 1 ON 6 3572CSFcoeff_8 1.9496221595e-02 3 1 ON 7 3573CSFcoeff_9 -1.5289709676e-02 3 1 ON 8 3574CSFcoeff_10 -1.6757370534e-02 3 1 ON 9 3575CSFcoeff_11 -1.4639394690e-02 3 1 ON 10 3576CSFcoeff_12 1.4073937649e-02 3 1 ON 11 3577CSFcoeff_13 3.2889809506e-02 3 1 ON 12 3578CSFcoeff_14 -1.6343790074e-02 3 1 ON 13 3579CSFcoeff_15 -1.6858775827e-02 3 1 ON 14 3580CSFcoeff_16 -1.6203173560e-02 3 1 ON 15 3581CSFcoeff_17 1.2613259059e-02 3 1 ON 16 3582CSFcoeff_18 -1.2573725988e-02 3 1 ON 17 3583CSFcoeff_19 -1.8039726918e-02 3 1 ON 18 3584CSFcoeff_20 -1.1314554835e-02 3 1 ON 19 3585CSFcoeff_21 1.4753729731e-02 3 1 ON 20 3586CSFcoeff_22 -1.7263050689e-02 3 1 ON 21 3587CSFcoeff_23 1.2490587489e-02 3 1 ON 22 3588CSFcoeff_24 -1.4568314378e-02 3 1 ON 23 3589CSFcoeff_25 5.1078176200e-03 3 1 ON 24 3590CSFcoeff_26 1.2603465494e-03 3 1 ON 25 3591CSFcoeff_27 -1.0972315436e-02 3 1 ON 26 3592CSFcoeff_28 9.2618983708e-04 3 1 ON 27 3593CSFcoeff_29 -1.1841803039e-02 3 1 ON 28 3594CSFcoeff_30 1.0280412225e-02 3 1 ON 29 3595CSFcoeff_31 -1.0933100832e-02 3 1 ON 30 3596CSFcoeff_32 -3.6257745646e-03 3 1 ON 31 3597CSFcoeff_33 8.4574000524e-03 3 1 ON 32 3598CSFcoeff_34 -8.7374228325e-03 3 1 ON 33 3599CSFcoeff_35 7.6641620944e-03 3 1 ON 34 3600CSFcoeff_36 -4.6703640813e-03 3 1 ON 35 3601CSFcoeff_37 1.4815637515e-02 3 1 ON 36 3602CSFcoeff_38 -8.0114048312e-03 3 1 ON 37 3603CSFcoeff_39 7.8269886297e-03 3 1 ON 38 3604CSFcoeff_40 -1.1988835604e-02 3 1 ON 39 3605CSFcoeff_41 5.7385816702e-03 3 1 ON 40 3606CSFcoeff_42 -1.3276337201e-03 3 1 ON 41 3607CSFcoeff_43 1.1400140437e-02 3 1 ON 42 3608CSFcoeff_44 -1.0294303383e-02 3 1 ON 43 3609CSFcoeff_45 -1.3067972107e-02 3 1 ON 44 3610CSFcoeff_46 -3.0306327952e-03 3 1 ON 45 3611CSFcoeff_47 1.1471151137e-02 3 1 ON 46 3612CSFcoeff_48 -6.9045716328e-03 3 1 ON 47 3613CSFcoeff_49 7.8474074368e-03 3 1 ON 48 3614CSFcoeff_50 -3.7782771913e-03 3 1 ON 49 3615CSFcoeff_51 5.9806554208e-04 3 1 ON 50 3616CSFcoeff_52 -3.3231338394e-03 3 1 ON 51 3617CSFcoeff_53 -3.7729715309e-03 3 1 ON 52 3618CSFcoeff_54 -6.1546520581e-03 3 1 ON 53 3619CSFcoeff_55 -1.7722676495e-03 3 1 ON 54 3620CSFcoeff_56 1.3251615322e-03 3 1 ON 55 3621CSFcoeff_57 -8.8121881016e-03 3 1 ON 56 3622CSFcoeff_58 -3.2611254107e-03 3 1 ON 57 3623CSFcoeff_59 3.3115029529e-03 3 1 ON 58 3624CSFcoeff_60 -4.6597260757e-03 3 1 ON 59 3625CSFcoeff_61 3.7724274444e-03 3 1 ON 60 3626CSFcoeff_62 -3.1560875293e-03 3 1 ON 61 3627CSFcoeff_63 1.3835343199e-03 3 1 ON 62 3628CSFcoeff_64 1.0030645743e-02 3 1 ON 63 3629CSFcoeff_65 -5.4567141026e-03 3 1 ON 64 3630CSFcoeff_66 -6.0648825003e-03 3 1 ON 65 3631CSFcoeff_67 3.9418597154e-03 3 1 ON 66 3632CSFcoeff_68 -4.1830020649e-03 3 1 ON 67 3633CSFcoeff_69 -7.5811704144e-03 3 1 ON 68 3634CSFcoeff_70 -2.8047496349e-03 3 1 ON 69 3635CSFcoeff_71 1.3129689118e-03 3 1 ON 70 3636CSFcoeff_72 -3.5966954266e-03 3 1 ON 71 3637CSFcoeff_73 -3.2207673865e-03 3 1 ON 72 3638CSFcoeff_74 5.0432389726e-03 3 1 ON 73 3639CSFcoeff_75 9.6342531394e-05 3 1 ON 74 3640CSFcoeff_76 -6.6455683820e-03 3 1 ON 75 3641CSFcoeff_77 2.3661813411e-03 3 1 ON 76 3642CSFcoeff_78 1.0840346508e-02 3 1 ON 77 3643CSFcoeff_79 5.1724053676e-03 3 1 ON 78 3644CSFcoeff_80 -5.4507940762e-03 3 1 ON 79 3645CSFcoeff_81 -1.8571969178e-03 3 1 ON 80 3646CSFcoeff_82 -3.8700690597e-03 3 1 ON 81 3647CSFcoeff_83 3.3881504655e-03 3 1 ON 82 3648CSFcoeff_84 4.0824155045e-04 3 1 ON 83 3649CSFcoeff_85 4.8783023330e-03 3 1 ON 84 3650CSFcoeff_86 6.8690993658e-03 3 1 ON 85 3651CSFcoeff_87 7.1119788704e-03 3 1 ON 86 3652CSFcoeff_88 -4.7453117520e-03 3 1 ON 87 3653CSFcoeff_89 1.9390330324e-03 3 1 ON 88 3654CSFcoeff_90 -2.6848120885e-03 3 1 ON 89 3655CSFcoeff_91 5.6697667407e-03 3 1 ON 90 3656CSFcoeff_92 1.8597108697e-03 3 1 ON 91 3657CSFcoeff_93 1.3803888119e-03 3 1 ON 92 3658CSFcoeff_94 6.8024553187e-03 3 1 ON 93 3659CSFcoeff_95 -8.3115963449e-03 3 1 ON 94 3660CSFcoeff_96 -3.5510228491e-03 3 1 ON 95 3661CSFcoeff_97 1.3768313746e-03 3 1 ON 96 3662CSFcoeff_98 -1.8066996420e-03 3 1 ON 97 3663CSFcoeff_99 2.3398022816e-03 3 1 ON 98 3664CSFcoeff_100 9.5348783383e-03 3 1 ON 99 3665CSFcoeff_101 -4.3332405819e-03 3 1 ON 100 3666CSFcoeff_102 -1.1314521328e-03 3 1 ON 101 3667CSFcoeff_103 -2.6975804373e-03 3 1 ON 102 3668CSFcoeff_104 -4.5139672280e-03 3 1 ON 103 3669CSFcoeff_105 2.4925673095e-04 3 1 ON 104 3670CSFcoeff_106 -4.3751733626e-03 3 1 ON 105 3671CSFcoeff_107 8.9487641561e-03 3 1 ON 106 3672uu_0 5.3916799400e-01 1 1 ON 107 3673uu_1 3.8668384416e-01 1 1 ON 108 3674uu_2 3.1200558115e-01 1 1 ON 109 3675uu_3 2.7291038407e-01 1 1 ON 110 3676uu_4 2.4480409835e-01 1 1 ON 111 3677uu_5 2.1937842444e-01 1 1 ON 112 3678uu_6 2.0409251582e-01 1 1 ON 113 3679uu_7 1.9078807079e-01 1 1 ON 114 3680uu_8 1.6721396368e-01 1 1 ON 115 3681uu_9 1.0597846793e-01 1 1 ON 116 3682ud_0 6.3868209786e-01 1 1 ON 117 3683ud_1 3.3236002083e-01 1 1 ON 118 3684ud_2 1.8702895813e-01 1 1 ON 119 3685ud_3 1.3421269370e-01 1 1 ON 120 3686ud_4 1.1880754243e-01 1 1 ON 121 3687ud_5 9.9807909925e-02 1 1 ON 122 3688ud_6 7.5660220261e-02 1 1 ON 123 3689ud_7 4.1469055953e-02 1 1 ON 124 3690ud_8 3.6896833136e-02 1 1 ON 125 3691ud_9 5.5602463517e-03 1 1 ON 126 3692eO_0 -2.0864637111e+01 1 1 ON 127 3693eO_1 -2.0571617456e+01 1 1 ON 128 3694eO_2 -1.9854556581e+01 1 1 ON 129 3695eO_3 -1.9116465630e+01 1 1 ON 130 3696eO_4 -1.8519890850e+01 1 1 ON 131 3697eO_5 -1.8135008792e+01 1 1 ON 132 3698eO_6 -1.8070035280e+01 1 1 ON 133 3699eO_7 -1.8009576664e+01 1 1 ON 134 3700eO_8 -1.8154626602e+01 1 1 ON 135 3701eO_9 -1.8087947831e+01 1 1 ON 136 3702eH_0 -9.0794576015e-01 1 1 ON 137 3703eH_1 -8.8808944906e-01 1 1 ON 138 3704eH_2 -8.7216297211e-01 1 1 ON 139 3705eH_3 -7.8559097571e-01 1 1 ON 140 3706eH_4 -6.8657688349e-01 1 1 ON 141 3707eH_5 -6.3072049367e-01 1 1 ON 142 3708eH_6 -6.5498824536e-01 1 1 ON 143 3709eH_7 -6.3911067102e-01 1 1 ON 144 3710eH_8 -5.7433642540e-01 1 1 ON 145 3711eH_9 -4.6708293232e-01 1 1 ON 146 3712uuO_0 5.7794320406e-06 1 1 ON 147 3713uuO_1 3.3274896004e-06 1 1 ON 148 3714uuO_2 -2.9110140741e-06 1 1 ON 149 3715uuO_3 -7.3568010264e-06 1 1 ON 150 3716uuO_4 -2.0936051567e-06 1 1 ON 151 3717uuO_5 5.8624555063e-06 1 1 ON 152 3718uuO_6 -3.4649104232e-06 1 1 ON 153 3719uuO_7 4.2184525726e-06 1 1 ON 154 3720uuO_8 4.8216844602e-06 1 1 ON 155 3721uuO_9 -2.9570950257e-06 1 1 ON 156 3722uuO_10 -7.0638454066e-06 1 1 ON 157 3723uuO_11 -1.9268750852e-06 1 1 ON 158 3724uuO_12 -1.5828594418e-06 1 1 ON 159 3725uuO_13 8.4220490507e-06 1 1 ON 160 3726uuO_14 1.5335426200e-06 1 1 ON 161 3727uuO_15 1.3997181425e-08 1 1 ON 162 3728uuO_16 1.2961691994e-05 1 1 ON 163 3729uuO_17 5.8473293675e-06 1 1 ON 164 3730uuO_18 8.4517729303e-07 1 1 ON 165 3731uuO_19 2.6057674393e-07 1 1 ON 166 3732uuO_20 -5.8722490116e-06 1 1 ON 167 3733uuO_21 -3.7325295877e-07 1 1 ON 168 3734uuO_22 5.3635707976e-08 1 1 ON 169 3735uuO_23 2.9842890097e-06 1 1 ON 170 3736uuO_24 -2.7870615970e-08 1 1 ON 171 3737uuO_25 -1.4294048317e-08 1 1 ON 172 3738udO_0 1.0336486200e-06 1 1 ON 173 3739udO_1 1.8520584025e-05 1 1 ON 174 3740udO_2 1.3336301141e-05 1 1 ON 175 3741udO_3 -9.4454868967e-06 1 1 ON 176 3742udO_4 -4.0886830147e-06 1 1 ON 177 3743udO_5 3.5759437245e-06 1 1 ON 178 3744udO_6 3.1925518045e-05 1 1 ON 179 3745udO_7 -8.5438730653e-06 1 1 ON 180 3746udO_8 1.3015719827e-05 1 1 ON 181 3747udO_9 -1.7628909320e-05 1 1 ON 182 3748udO_10 -6.7082316728e-06 1 1 ON 183 3749udO_11 -4.7093103971e-06 1 1 ON 184 3750udO_12 -4.5320140837e-06 1 1 ON 185 3751udO_13 6.2023573943e-06 1 1 ON 186 3752udO_14 2.2115546418e-06 1 1 ON 187 3753udO_15 2.4959852094e-07 1 1 ON 188 3754udO_16 3.4231761469e-05 1 1 ON 189 3755udO_17 -4.2635902164e-07 1 1 ON 190 3756udO_18 1.0695545547e-06 1 1 ON 191 3757udO_19 2.6932433292e-06 1 1 ON 192 3758udO_20 -9.3768164439e-06 1 1 ON 193 3759udO_21 7.0649323194e-08 1 1 ON 194 3760udO_22 -3.8055393338e-07 1 1 ON 195 3761udO_23 3.9746758650e-06 1 1 ON 196 3762udO_24 -4.3822526203e-07 1 1 ON 197 3763udO_25 1.1046799587e-07 1 1 ON 198 3764uuH_0 1.4162596765e-06 1 1 ON 199 3765uuH_1 8.8699678186e-06 1 1 ON 200 3766uuH_2 8.2882780334e-06 1 1 ON 201 3767uuH_3 3.7987041324e-06 1 1 ON 202 3768uuH_4 6.9901517386e-07 1 1 ON 203 3769uuH_5 -1.7098826185e-07 1 1 ON 204 3770uuH_6 1.7105539269e-05 1 1 ON 205 3771uuH_7 -2.7617654411e-06 1 1 ON 206 3772uuH_8 2.9269701908e-06 1 1 ON 207 3773uuH_9 -1.5663872254e-05 1 1 ON 208 3774uuH_10 5.9403136514e-06 1 1 ON 209 3775uuH_11 -1.3318068800e-05 1 1 ON 210 3776uuH_12 1.4321003913e-06 1 1 ON 211 3777uuH_13 -3.2266270678e-06 1 1 ON 212 3778uuH_14 -1.6493907893e-06 1 1 ON 213 3779uuH_15 3.3196486750e-08 1 1 ON 214 3780uuH_16 3.3777844408e-05 1 1 ON 215 3781uuH_17 -2.2052793080e-05 1 1 ON 216 3782uuH_18 1.7349136125e-05 1 1 ON 217 3783uuH_19 -2.6511506065e-06 1 1 ON 218 3784uuH_20 -6.0292963782e-06 1 1 ON 219 3785uuH_21 -1.4227192182e-06 1 1 ON 220 3786uuH_22 3.6403659187e-07 1 1 ON 221 3787uuH_23 2.0230797266e-06 1 1 ON 222 3788uuH_24 8.7522590233e-08 1 1 ON 223 3789uuH_25 -5.5402342357e-08 1 1 ON 224 3790udH_0 -2.7076070740e-06 1 1 ON 225 3791udH_1 -1.2172087433e-05 1 1 ON 226 3792udH_2 2.0253779379e-06 1 1 ON 227 3793udH_3 2.6871415293e-06 1 1 ON 228 3794udH_4 -6.8513629924e-07 1 1 ON 229 3795udH_5 1.2344377624e-06 1 1 ON 230 3796udH_6 -1.0774892412e-05 1 1 ON 231 3797udH_7 2.0575919964e-06 1 1 ON 232 3798udH_8 7.3148892834e-07 1 1 ON 233 3799udH_9 9.9960887430e-06 1 1 ON 234 3800udH_10 1.3728246474e-06 1 1 ON 235 3801udH_11 -1.9284767187e-06 1 1 ON 236 3802udH_12 -1.4106625390e-07 1 1 ON 237 3803udH_13 -2.1907231996e-06 1 1 ON 238 3804udH_14 -3.0074474883e-07 1 1 ON 239 3805udH_15 5.9198297772e-08 1 1 ON 240 3806udH_16 -3.7019495026e-06 1 1 ON 241 3807udH_17 -3.6680737077e-06 1 1 ON 242 3808udH_18 1.9509123660e-06 1 1 ON 243 3809udH_19 -1.4640081702e-07 1 1 ON 244 3810udH_20 5.1005830582e-07 1 1 ON 245 3811udH_21 -2.4166126915e-08 1 1 ON 246 3812udH_22 5.8687095852e-09 1 1 ON 247 3813udH_23 9.8576652687e-08 1 1 ON 248 3814udH_24 -2.5274830566e-08 1 1 ON 249 3815udH_25 -1.4693349564e-09 1 1 ON 250 3816 </optVariables> 3817 Restore the number of walkers to 1, removing 159 walkers. 3818</opt> 3819</optimization-report> 3820 QMC Execution time = 1.8877470583e+01 secs 3821 Reusing QMCFixedSampleLinearOptimize 3822 Using QMCCostFunctionOMP::QMCCostFunctionOMP 3823 3824========================================================= 3825 Start QMCFixedSampleLinearOptimize 3826 File Root jopt-h2o.s008 append = no 3827========================================================= 3828 Skip QMCDriver::putQMCInfo 3829 Resetting Properties of the walkers 1 x 14 3830 3831========================================================= 3832 Start VMCSingleOMP 3833 File Root jopt-h2o.s008 append = no 3834========================================================= 3835Using existing walkers 3836 Resetting Properties of the walkers 1 x 14 3837 3838<vmc function="put"> 3839 qmc_counter=8 my_counter=8 3840 time step = 5.0000000000e-01 3841 blocks = 100 3842 steps = 2 3843 substeps = 20 3844 current = 0 3845 target samples = 5.1200000000e+04 3846 walkers/mpi = 1 3847 3848 stepsbetweensamples = 1 3849<parameter name="blocks" condition="int">100</parameter> 3850<parameter name="check_properties" condition="int">100</parameter> 3851<parameter name="checkproperties" condition="int">100</parameter> 3852<parameter name="current" condition="int">0</parameter> 3853<parameter name="dmcwalkersperthread" condition="real">1.6000000000e+02</parameter> 3854<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 3855<parameter name="record_configs" condition="int">0</parameter> 3856<parameter name="record_walkers" condition="int">1</parameter> 3857<parameter name="recordconfigs" condition="int">0</parameter> 3858<parameter name="recordwalkers" condition="int">1</parameter> 3859<parameter name="rewind" condition="int">0</parameter> 3860<parameter name="samples" condition="real">5.1200000000e+04</parameter> 3861<parameter name="samplesperthread" condition="real">1.6000000000e+02</parameter> 3862<parameter name="steps" condition="int">2</parameter> 3863<parameter name="stepsbetweensamples" condition="int">1</parameter> 3864<parameter name="store_configs" condition="int">0</parameter> 3865<parameter name="storeconfigs" condition="int">0</parameter> 3866<parameter name="sub_steps" condition="int">20</parameter> 3867<parameter name="substeps" condition="int">20</parameter> 3868<parameter name="tau" condition="au">5.0000000000e-01</parameter> 3869<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 3870<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 3871<parameter name="use_drift" condition="string">yes</parameter> 3872<parameter name="usedrift" condition="string">yes</parameter> 3873<parameter name="walkers" condition="int">1</parameter> 3874<parameter name="warmup_steps" condition="int">25</parameter> 3875<parameter name="warmupsteps" condition="int">25</parameter> 3876 DumpConfig==false Nothing (configurations, state) will be saved. 3877 Walker Samples are dumped every 1 steps. 3878</vmc> 3879 EstimatorManager::add replace LocalEnergy estimator. 3880 EstimatorManager::add replace LocalEnergy estimator. 3881<optimization-report> 3882<vmc stage="main" blocks="100"> 3883 Cannot make clones again. Use existing 1 clones 3884 Initial partition of walkers 0 1 3885 Total Sample Size =51200 3886 Walker distribution on root = 0 1 3887==================================================== 3888 SimpleFixedNodeBranch::finalize after a VMC block 3889 QMC counter = 8 3890 time step = 0.5 3891 reference energy = -17.2362 3892 reference variance = 0.495959 3893==================================================== 3894 Execution time = 3.3143576940e+00 3895</vmc> 3896<opt stage="setup"> 3897 <log> 3898 Reading configurations from h5FileRoot jopt-h2o.s008 3899 QMCCostFunctionOMP is created with 1 3900 Loading configuration from MCWalkerConfiguration::SampleStack 3901 number of walkers before load 1 3902 Using Nonlocal PP in Opt: NonLocalECP 3903 number of walkers after load: 160 3904Using buffers for temporary storage in QMCCostFunction. 3905 3906Memory usage: 3907Linear method (approx matrix usage: 4*N^2): 2.0160320000e+00 MB 3908Deriv,HDerivRecord: 9.6384000000e-01 MB 3909Buffer memory cost: MB/walker MB/total 3910Orbitals only: 2.3040000000e-03 3.6864000000e-01 3911Orbitals + dervs: 1.1520000000e-02 1.8432000000e+00 3912Inverse: 2.5600000000e-04 4.0960000000e-02 3913Determinants: 2.6928000000e-02 4.3084800000e+00 3914 VMC Eavg = -8.8523863946e+00 3915 VMC Evar = 4.0083383607e+02 3916 Total weights = 5.1200000000e+04 3917 Execution time = 5.3604153599e-01 3918 </log> 3919</opt> 3920<opt stage="main" walkers="51200"> 3921 <log> 3922Iteration: 1/1 3923od_largest 1.8253572470e+12 3924 stabilityBase -6.0000000000e+00 3925 stabilizerScale 2.0000000000e+00 3926 Using XS:-6.0000000000e+00 0 0 3927ERROR CostFunction-> Number of Effective Walkers is too small 1.0000002696e+00 NumWalkersEff/NumSamples 1.9531255265e-05 3928ERROR CostFunction-> Number of Effective Walkers is too small 1.2914942327e+04 NumWalkersEff/NumSamples 2.5224496732e-01 3929ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3930ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3931ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3932ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3933 Failed Step. Largest LM parameter change:3.2688702362e+02 3934ERROR Using XS:-4.0000000000e+00 1 0 3935ERROR CostFunction-> Number of Effective Walkers is too small 1.0000002685e+00 NumWalkersEff/NumSamples 1.9531255244e-05 3936ERROR CostFunction-> Number of Effective Walkers is too small 1.2905315777e+04 NumWalkersEff/NumSamples 2.5205694876e-01 3937ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3938ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3939ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3940ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3941 Failed Step. Largest LM parameter change:3.2696885570e+02 3942ERROR Using XS:-2.0000000000e+00 2 0 3943ERROR CostFunction-> Number of Effective Walkers is too small 1.0000002601e+00 NumWalkersEff/NumSamples 1.9531255079e-05 3944ERROR CostFunction-> Number of Effective Walkers is too small 1.2829543560e+04 NumWalkersEff/NumSamples 2.5057702265e-01 3945ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3946ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3947ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3948ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3949 Failed Step. Largest LM parameter change:3.2761490828e+02 3950ERROR Using XS:0.0000000000e+00 3 0 3951ERROR CostFunction-> Number of Effective Walkers is too small 1.0023856928e+00 NumWalkersEff/NumSamples 1.9577845562e-05 3952ERROR CostFunction-> Number of Effective Walkers is too small 1.0000011784e+00 NumWalkersEff/NumSamples 1.9531273017e-05 3953ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000007e+00 NumWalkersEff/NumSamples 1.9531250013e-05 3954ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3955ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 NumWalkersEff/NumSamples 1.9531250000e-05 3956 Failed Step. Largest LM parameter change:1.9060033329e+02 3957ERROR Using XS:2.0000000000e+00 4 0 3958 Good Step. Largest LM parameter change:3.9651757341e-01 3959 OldCost: -1.6382640249e+01 NewCost: -1.6382821148e+01 Delta Cost:-1.8089870703e-04 3960 Current ene: -1.7254125393e+01 3961 Current var: 1.7195950226e-01 3962 Current ene_urw: -1.7254088936e+01 3963 Current var_urw: 1.7272696988e-01 3964Setting new Parameters 3965ERROR Execution time = 1.0625156979e+01 3966 </log> 3967 <optVariables href="jopt-h2o.s008.opt.xml"> 3968CSFcoeff_1 -3.1120451664e-02 3 1 ON 0 3969CSFcoeff_2 3.1420968198e-02 3 1 ON 1 3970CSFcoeff_3 -1.4594311062e-02 3 1 ON 2 3971CSFcoeff_4 1.9311218930e-02 3 1 ON 3 3972CSFcoeff_5 -1.7798362107e-02 3 1 ON 4 3973CSFcoeff_6 -1.9186927287e-02 3 1 ON 5 3974CSFcoeff_7 9.1236633841e-03 3 1 ON 6 3975CSFcoeff_8 1.8910929637e-02 3 1 ON 7 3976CSFcoeff_9 -1.4825153294e-02 3 1 ON 8 3977CSFcoeff_10 -1.6510855222e-02 3 1 ON 9 3978CSFcoeff_11 -1.4513855482e-02 3 1 ON 10 3979CSFcoeff_12 1.3982833310e-02 3 1 ON 11 3980CSFcoeff_13 3.3080410251e-02 3 1 ON 12 3981CSFcoeff_14 -1.6111080735e-02 3 1 ON 13 3982CSFcoeff_15 -1.6373159637e-02 3 1 ON 14 3983CSFcoeff_16 -1.5825756895e-02 3 1 ON 15 3984CSFcoeff_17 1.2230089735e-02 3 1 ON 16 3985CSFcoeff_18 -1.2588452388e-02 3 1 ON 17 3986CSFcoeff_19 -1.7699142231e-02 3 1 ON 18 3987CSFcoeff_20 -1.1024837965e-02 3 1 ON 19 3988CSFcoeff_21 1.5010478449e-02 3 1 ON 20 3989CSFcoeff_22 -1.7039713177e-02 3 1 ON 21 3990CSFcoeff_23 1.1805837924e-02 3 1 ON 22 3991CSFcoeff_24 -1.4130822386e-02 3 1 ON 23 3992CSFcoeff_25 5.2089661633e-03 3 1 ON 24 3993CSFcoeff_26 1.2412985492e-03 3 1 ON 25 3994CSFcoeff_27 -1.0686114304e-02 3 1 ON 26 3995CSFcoeff_28 9.0193338822e-04 3 1 ON 27 3996CSFcoeff_29 -1.1587090062e-02 3 1 ON 28 3997CSFcoeff_30 9.9970298456e-03 3 1 ON 29 3998CSFcoeff_31 -1.0698589621e-02 3 1 ON 30 3999CSFcoeff_32 -3.8310646999e-03 3 1 ON 31 4000CSFcoeff_33 8.1624826920e-03 3 1 ON 32 4001CSFcoeff_34 -8.5590863032e-03 3 1 ON 33 4002CSFcoeff_35 7.5439811586e-03 3 1 ON 34 4003CSFcoeff_36 -4.5612937709e-03 3 1 ON 35 4004CSFcoeff_37 1.4580571160e-02 3 1 ON 36 4005CSFcoeff_38 -7.8196132500e-03 3 1 ON 37 4006CSFcoeff_39 7.7211090436e-03 3 1 ON 38 4007CSFcoeff_40 -1.2208705993e-02 3 1 ON 39 4008CSFcoeff_41 5.1541808378e-03 3 1 ON 40 4009CSFcoeff_42 -1.5925555429e-03 3 1 ON 41 4010CSFcoeff_43 1.1163797954e-02 3 1 ON 42 4011CSFcoeff_44 -9.8335014033e-03 3 1 ON 43 4012CSFcoeff_45 -1.3595531078e-02 3 1 ON 44 4013CSFcoeff_46 -2.8309439545e-03 3 1 ON 45 4014CSFcoeff_47 1.1603451130e-02 3 1 ON 46 4015CSFcoeff_48 -6.8236305074e-03 3 1 ON 47 4016CSFcoeff_49 7.7918088437e-03 3 1 ON 48 4017CSFcoeff_50 -3.5476741594e-03 3 1 ON 49 4018CSFcoeff_51 8.6551307530e-04 3 1 ON 50 4019CSFcoeff_52 -3.4961981732e-03 3 1 ON 51 4020CSFcoeff_53 -3.9456119734e-03 3 1 ON 52 4021CSFcoeff_54 -5.9782963144e-03 3 1 ON 53 4022CSFcoeff_55 -1.7402218553e-03 3 1 ON 54 4023CSFcoeff_56 1.1647176050e-03 3 1 ON 55 4024CSFcoeff_57 -8.4961845901e-03 3 1 ON 56 4025CSFcoeff_58 -3.3030722252e-03 3 1 ON 57 4026CSFcoeff_59 3.2972464657e-03 3 1 ON 58 4027CSFcoeff_60 -4.2655883513e-03 3 1 ON 59 4028CSFcoeff_61 3.8769118547e-03 3 1 ON 60 4029CSFcoeff_62 -3.4245923209e-03 3 1 ON 61 4030CSFcoeff_63 1.2050414646e-03 3 1 ON 62 4031CSFcoeff_64 1.0028512607e-02 3 1 ON 63 4032CSFcoeff_65 -5.5216259235e-03 3 1 ON 64 4033CSFcoeff_66 -5.7697041483e-03 3 1 ON 65 4034CSFcoeff_67 3.9865938441e-03 3 1 ON 66 4035CSFcoeff_68 -3.9725909717e-03 3 1 ON 67 4036CSFcoeff_69 -7.1036559811e-03 3 1 ON 68 4037CSFcoeff_70 -3.1756830168e-03 3 1 ON 69 4038CSFcoeff_71 1.3426124065e-03 3 1 ON 70 4039CSFcoeff_72 -3.7777156204e-03 3 1 ON 71 4040CSFcoeff_73 -3.1127677669e-03 3 1 ON 72 4041CSFcoeff_74 4.9809383117e-03 3 1 ON 73 4042CSFcoeff_75 7.1343599423e-05 3 1 ON 74 4043CSFcoeff_76 -6.4143864526e-03 3 1 ON 75 4044CSFcoeff_77 2.4444171752e-03 3 1 ON 76 4045CSFcoeff_78 1.1070688032e-02 3 1 ON 77 4046CSFcoeff_79 4.9706455345e-03 3 1 ON 78 4047CSFcoeff_80 -5.1291642819e-03 3 1 ON 79 4048CSFcoeff_81 -1.9174562450e-03 3 1 ON 80 4049CSFcoeff_82 -3.7794122387e-03 3 1 ON 81 4050CSFcoeff_83 3.4244173637e-03 3 1 ON 82 4051CSFcoeff_84 6.0269622569e-04 3 1 ON 83 4052CSFcoeff_85 4.9620375693e-03 3 1 ON 84 4053CSFcoeff_86 6.6085256166e-03 3 1 ON 85 4054CSFcoeff_87 6.8325358573e-03 3 1 ON 86 4055CSFcoeff_88 -4.3845958169e-03 3 1 ON 87 4056CSFcoeff_89 1.4948998468e-03 3 1 ON 88 4057CSFcoeff_90 -2.6850204163e-03 3 1 ON 89 4058CSFcoeff_91 5.4689718076e-03 3 1 ON 90 4059CSFcoeff_92 1.7491064818e-03 3 1 ON 91 4060CSFcoeff_93 1.2859011016e-03 3 1 ON 92 4061CSFcoeff_94 6.7036759586e-03 3 1 ON 93 4062CSFcoeff_95 -8.1362259490e-03 3 1 ON 94 4063CSFcoeff_96 -3.3345538473e-03 3 1 ON 95 4064CSFcoeff_97 1.1068782025e-03 3 1 ON 96 4065CSFcoeff_98 -1.8417606652e-03 3 1 ON 97 4066CSFcoeff_99 2.3148019211e-03 3 1 ON 98 4067CSFcoeff_100 9.6766294630e-03 3 1 ON 99 4068CSFcoeff_101 -4.5927114874e-03 3 1 ON 100 4069CSFcoeff_102 -1.1188140558e-03 3 1 ON 101 4070CSFcoeff_103 -2.4820772996e-03 3 1 ON 102 4071CSFcoeff_104 -4.4033561241e-03 3 1 ON 103 4072CSFcoeff_105 4.8434480716e-04 3 1 ON 104 4073CSFcoeff_106 -3.9207536665e-03 3 1 ON 105 4074CSFcoeff_107 8.9555886722e-03 3 1 ON 106 4075uu_0 5.4502737452e-01 1 1 ON 107 4076uu_1 3.9384088039e-01 1 1 ON 108 4077uu_2 3.1829860987e-01 1 1 ON 109 4078uu_3 2.7878765291e-01 1 1 ON 110 4079uu_4 2.5038677592e-01 1 1 ON 111 4080uu_5 2.2394421483e-01 1 1 ON 112 4081uu_6 2.0849713968e-01 1 1 ON 113 4082uu_7 1.9516787650e-01 1 1 ON 114 4083uu_8 1.6956510331e-01 1 1 ON 115 4084uu_9 1.1221384606e-01 1 1 ON 116 4085ud_0 6.4769292645e-01 1 1 ON 117 4086ud_1 3.4150174147e-01 1 1 ON 118 4087ud_2 1.9384739241e-01 1 1 ON 119 4088ud_3 1.3944821534e-01 1 1 ON 120 4089ud_4 1.2240482688e-01 1 1 ON 121 4090ud_5 1.0258106284e-01 1 1 ON 122 4091ud_6 7.7191651679e-02 1 1 ON 123 4092ud_7 4.1229314970e-02 1 1 ON 124 4093ud_8 3.4020890570e-02 1 1 ON 125 4094ud_9 6.3021900469e-03 1 1 ON 126 4095eO_0 -2.0715995803e+01 1 1 ON 127 4096eO_1 -2.0427260278e+01 1 1 ON 128 4097eO_2 -1.9691554375e+01 1 1 ON 129 4098eO_3 -1.8937703871e+01 1 1 ON 130 4099eO_4 -1.8296405343e+01 1 1 ON 131 4100eO_5 -1.7927325662e+01 1 1 ON 132 4101eO_6 -1.7905453228e+01 1 1 ON 133 4102eO_7 -1.7613059091e+01 1 1 ON 134 4103eO_8 -1.7853968630e+01 1 1 ON 135 4104eO_9 -1.7872509178e+01 1 1 ON 136 4105eH_0 -9.3115456942e-01 1 1 ON 137 4106eH_1 -9.1598013707e-01 1 1 ON 138 4107eH_2 -9.0222299438e-01 1 1 ON 139 4108eH_3 -8.1569180387e-01 1 1 ON 140 4109eH_4 -7.1749069030e-01 1 1 ON 141 4110eH_5 -6.6343092913e-01 1 1 ON 142 4111eH_6 -6.8723061497e-01 1 1 ON 143 4112eH_7 -6.7165327390e-01 1 1 ON 144 4113eH_8 -6.0340563136e-01 1 1 ON 145 4114eH_9 -5.0200683497e-01 1 1 ON 146 4115uuO_0 4.6316725137e-06 1 1 ON 147 4116uuO_1 2.6817528620e-06 1 1 ON 148 4117uuO_2 -2.2082606878e-06 1 1 ON 149 4118uuO_3 -6.2639184815e-06 1 1 ON 150 4119uuO_4 -1.9508847797e-06 1 1 ON 151 4120uuO_5 6.0306103555e-06 1 1 ON 152 4121uuO_6 -4.2092759913e-06 1 1 ON 153 4122uuO_7 6.3512221789e-06 1 1 ON 154 4123uuO_8 4.3707580204e-06 1 1 ON 155 4124uuO_9 -1.1190935840e-06 1 1 ON 156 4125uuO_10 -6.0433214939e-06 1 1 ON 157 4126uuO_11 -3.8555412712e-06 1 1 ON 158 4127uuO_12 -1.2965741867e-06 1 1 ON 159 4128uuO_13 5.0049537437e-06 1 1 ON 160 4129uuO_14 1.2271576206e-06 1 1 ON 161 4130uuO_15 1.7106990545e-08 1 1 ON 162 4131uuO_16 1.2554067358e-05 1 1 ON 163 4132uuO_17 1.0677230484e-06 1 1 ON 164 4133uuO_18 3.9517446203e-06 1 1 ON 165 4134uuO_19 -9.4739014494e-08 1 1 ON 166 4135uuO_20 -4.0374802561e-06 1 1 ON 167 4136uuO_21 -8.5443941823e-07 1 1 ON 168 4137uuO_22 1.2236144012e-07 1 1 ON 169 4138uuO_23 2.3042069684e-06 1 1 ON 170 4139uuO_24 1.1512308846e-07 1 1 ON 171 4140uuO_25 -3.5528721861e-08 1 1 ON 172 4141udO_0 2.2484066662e-07 1 1 ON 173 4142udO_1 1.8411740435e-05 1 1 ON 174 4143udO_2 1.4738294830e-05 1 1 ON 175 4144udO_3 -8.2024915669e-06 1 1 ON 176 4145udO_4 -3.7749234430e-06 1 1 ON 177 4146udO_5 3.7636311798e-06 1 1 ON 178 4147udO_6 3.3260761425e-05 1 1 ON 179 4148udO_7 -8.4702755550e-06 1 1 ON 180 4149udO_8 1.2511967087e-05 1 1 ON 181 4150udO_9 -1.8078778648e-05 1 1 ON 182 4151udO_10 -5.3907069862e-06 1 1 ON 183 4152udO_11 -5.7055268034e-06 1 1 ON 184 4153udO_12 -4.0264706832e-06 1 1 ON 185 4154udO_13 4.4482119187e-06 1 1 ON 186 4155udO_14 1.6091997037e-06 1 1 ON 187 4156udO_15 2.6431522604e-07 1 1 ON 188 4157udO_16 3.5253591431e-05 1 1 ON 189 4158udO_17 -3.8563595882e-06 1 1 ON 190 4159udO_18 2.5917362512e-06 1 1 ON 191 4160udO_19 2.3363288060e-06 1 1 ON 192 4161udO_20 -8.6347244447e-06 1 1 ON 193 4162udO_21 2.0012623405e-08 1 1 ON 194 4163udO_22 -3.5814856390e-07 1 1 ON 195 4164udO_23 3.7332107740e-06 1 1 ON 196 4165udO_24 -4.1300938152e-07 1 1 ON 197 4166udO_25 1.0729483021e-07 1 1 ON 198 4167uuH_0 2.0078702425e-06 1 1 ON 199 4168uuH_1 9.8023037060e-06 1 1 ON 200 4169uuH_2 8.1217766372e-06 1 1 ON 201 4170uuH_3 2.2913148494e-06 1 1 ON 202 4171uuH_4 4.6752005051e-07 1 1 ON 203 4172uuH_5 -1.9665954670e-07 1 1 ON 204 4173uuH_6 1.6380996237e-05 1 1 ON 205 4174uuH_7 -1.6331597440e-06 1 1 ON 206 4175uuH_8 3.8070299435e-06 1 1 ON 207 4176uuH_9 -1.5983080419e-05 1 1 ON 208 4177uuH_10 4.9027186657e-06 1 1 ON 209 4178uuH_11 -1.2875968273e-05 1 1 ON 210 4179uuH_12 1.2536863118e-06 1 1 ON 211 4180uuH_13 -1.2027579078e-06 1 1 ON 212 4181uuH_14 -1.3689969107e-06 1 1 ON 213 4182uuH_15 2.1279576964e-08 1 1 ON 214 4183uuH_16 3.1855760538e-05 1 1 ON 215 4184uuH_17 -1.8665980107e-05 1 1 ON 216 4185uuH_18 1.5409520720e-05 1 1 ON 217 4186uuH_19 -2.4636097983e-06 1 1 ON 218 4187uuH_20 -6.1990489538e-06 1 1 ON 219 4188uuH_21 -1.1047445647e-06 1 1 ON 220 4189uuH_22 3.2122984626e-07 1 1 ON 221 4190uuH_23 1.9898914618e-06 1 1 ON 222 4191uuH_24 4.2659648251e-09 1 1 ON 223 4192uuH_25 -4.1654830500e-08 1 1 ON 224 4193udH_0 -1.7141479391e-06 1 1 ON 225 4194udH_1 -1.1218750228e-05 1 1 ON 226 4195udH_2 1.8601269967e-06 1 1 ON 227 4196udH_3 2.2024882583e-06 1 1 ON 228 4197udH_4 -4.4544143754e-07 1 1 ON 229 4198udH_5 1.2403922095e-06 1 1 ON 230 4199udH_6 -1.0334513903e-05 1 1 ON 231 4200udH_7 1.9113338333e-06 1 1 ON 232 4201udH_8 5.5764447315e-07 1 1 ON 233 4202udH_9 8.2406066245e-06 1 1 ON 234 4203udH_10 1.6096869906e-06 1 1 ON 235 4204udH_11 -2.3708728508e-06 1 1 ON 236 4205udH_12 2.3710184882e-07 1 1 ON 237 4206udH_13 -9.1739011379e-07 1 1 ON 238 4207udH_14 -4.8577151082e-07 1 1 ON 239 4208udH_15 3.7606005330e-08 1 1 ON 240 4209udH_16 -2.4285842300e-06 1 1 ON 241 4210udH_17 -3.6903069329e-06 1 1 ON 242 4211udH_18 2.4410400769e-06 1 1 ON 243 4212udH_19 -4.8353170940e-07 1 1 ON 244 4213udH_20 -1.9701130472e-07 1 1 ON 245 4214udH_21 -9.6018165770e-09 1 1 ON 246 4215udH_22 4.6142207145e-08 1 1 ON 247 4216udH_23 3.0820964437e-07 1 1 ON 248 4217udH_24 -3.9486538323e-08 1 1 ON 249 4218udH_25 -6.5684527851e-09 1 1 ON 250 4219 </optVariables> 4220 Restore the number of walkers to 1, removing 159 walkers. 4221</opt> 4222</optimization-report> 4223 QMC Execution time = 1.0642908260e+01 secs 4224 Reusing QMCFixedSampleLinearOptimize 4225 Using QMCCostFunctionOMP::QMCCostFunctionOMP 4226 4227========================================================= 4228 Start QMCFixedSampleLinearOptimize 4229 File Root jopt-h2o.s009 append = no 4230========================================================= 4231 Skip QMCDriver::putQMCInfo 4232 Resetting Properties of the walkers 1 x 14 4233 4234========================================================= 4235 Start VMCSingleOMP 4236 File Root jopt-h2o.s009 append = no 4237========================================================= 4238Using existing walkers 4239 Resetting Properties of the walkers 1 x 14 4240 4241<vmc function="put"> 4242 qmc_counter=9 my_counter=9 4243 time step = 5.0000000000e-01 4244 blocks = 100 4245 steps = 2 4246 substeps = 20 4247 current = 0 4248 target samples = 5.1200000000e+04 4249 walkers/mpi = 1 4250 4251 stepsbetweensamples = 1 4252<parameter name="blocks" condition="int">100</parameter> 4253<parameter name="check_properties" condition="int">100</parameter> 4254<parameter name="checkproperties" condition="int">100</parameter> 4255<parameter name="current" condition="int">0</parameter> 4256<parameter name="dmcwalkersperthread" condition="real">1.6000000000e+02</parameter> 4257<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 4258<parameter name="record_configs" condition="int">0</parameter> 4259<parameter name="record_walkers" condition="int">1</parameter> 4260<parameter name="recordconfigs" condition="int">0</parameter> 4261<parameter name="recordwalkers" condition="int">1</parameter> 4262<parameter name="rewind" condition="int">0</parameter> 4263<parameter name="samples" condition="real">5.1200000000e+04</parameter> 4264<parameter name="samplesperthread" condition="real">1.6000000000e+02</parameter> 4265<parameter name="steps" condition="int">2</parameter> 4266<parameter name="stepsbetweensamples" condition="int">1</parameter> 4267<parameter name="store_configs" condition="int">0</parameter> 4268<parameter name="storeconfigs" condition="int">0</parameter> 4269<parameter name="sub_steps" condition="int">20</parameter> 4270<parameter name="substeps" condition="int">20</parameter> 4271<parameter name="tau" condition="au">5.0000000000e-01</parameter> 4272<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 4273<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 4274<parameter name="use_drift" condition="string">yes</parameter> 4275<parameter name="usedrift" condition="string">yes</parameter> 4276<parameter name="walkers" condition="int">1</parameter> 4277<parameter name="warmup_steps" condition="int">25</parameter> 4278<parameter name="warmupsteps" condition="int">25</parameter> 4279 DumpConfig==false Nothing (configurations, state) will be saved. 4280 Walker Samples are dumped every 1 steps. 4281</vmc> 4282 EstimatorManager::add replace LocalEnergy estimator. 4283 EstimatorManager::add replace LocalEnergy estimator. 4284<optimization-report> 4285<vmc stage="main" blocks="100"> 4286 Cannot make clones again. Use existing 1 clones 4287 Initial partition of walkers 0 1 4288 Total Sample Size =51200 4289 Walker distribution on root = 0 1 4290==================================================== 4291 SimpleFixedNodeBranch::finalize after a VMC block 4292 QMC counter = 9 4293 time step = 0.5 4294 reference energy = -17.2511 4295 reference variance = 0.41056 4296==================================================== 4297 Execution time = 3.3115574500e+00 4298</vmc> 4299<opt stage="setup"> 4300 <log> 4301 Reading configurations from h5FileRoot jopt-h2o.s009 4302 QMCCostFunctionOMP is created with 1 4303 Loading configuration from MCWalkerConfiguration::SampleStack 4304 number of walkers before load 1 4305 Using Nonlocal PP in Opt: NonLocalECP 4306 number of walkers after load: 160 4307Using buffers for temporary storage in QMCCostFunction. 4308 4309Memory usage: 4310Linear method (approx matrix usage: 4*N^2): 2.0160320000e+00 MB 4311Deriv,HDerivRecord: 9.6384000000e-01 MB 4312Buffer memory cost: MB/walker MB/total 4313Orbitals only: 2.3040000000e-03 3.6864000000e-01 4314Orbitals + dervs: 1.1520000000e-02 1.8432000000e+00 4315Inverse: 2.5600000000e-04 4.0960000000e-02 4316Determinants: 2.6928000000e-02 4.3084800000e+00 4317 VMC Eavg = -8.2943664378e+00 4318 VMC Evar = 4.7361688978e+02 4319 Total weights = 5.1200000000e+04 4320 Execution time = 5.1989912101e-01 4321 </log> 4322</opt> 4323<opt stage="main" walkers="51200"> 4324 <log> 4325Iteration: 1/1 4326od_largest 3.0234507736e+10 4327 stabilityBase -6.0000000000e+00 4328 stabilizerScale 2.0000000000e+00 4329 Using XS:-6.0000000000e+00 0 0 4330ERROR CostFunction-> Number of Effective Walkers is too small 1.9424217896e+00 NumWalkersEff/NumSamples 3.7937925579e-05 4331ERROR CostFunction-> Number of Effective Walkers is too small 1.4137395536e+00 NumWalkersEff/NumSamples 2.7612100656e-05 4332ERROR CostFunction-> Number of Effective Walkers is too small 1.1453527993e+00 NumWalkersEff/NumSamples 2.2370171860e-05 4333ERROR CostFunction-> Number of Effective Walkers is too small 1.0639747595e+00 NumWalkersEff/NumSamples 2.0780757021e-05 4334ERROR CostFunction-> Number of Effective Walkers is too small 1.8079870523e+00 NumWalkersEff/NumSamples 3.5312247116e-05 4335 Failed Step. Largest LM parameter change:2.7588355342e+03 4336ERROR Using XS:-4.0000000000e+00 1 0 4337ERROR CostFunction-> Number of Effective Walkers is too small 1.9423347044e+00 NumWalkersEff/NumSamples 3.7936224696e-05 4338ERROR CostFunction-> Number of Effective Walkers is too small 1.4136775967e+00 NumWalkersEff/NumSamples 2.7610890561e-05 4339ERROR CostFunction-> Number of Effective Walkers is too small 1.1452644771e+00 NumWalkersEff/NumSamples 2.2368446818e-05 4340ERROR CostFunction-> Number of Effective Walkers is too small 1.0641738941e+00 NumWalkersEff/NumSamples 2.0784646369e-05 4341ERROR CostFunction-> Number of Effective Walkers is too small 1.8073742823e+00 NumWalkersEff/NumSamples 3.5300278952e-05 4342 Failed Step. Largest LM parameter change:2.7590814756e+03 4343ERROR Using XS:-2.0000000000e+00 2 0 4344ERROR CostFunction-> Number of Effective Walkers is too small 1.9416588018e+00 NumWalkersEff/NumSamples 3.7923023473e-05 4345ERROR CostFunction-> Number of Effective Walkers is too small 1.4131966465e+00 NumWalkersEff/NumSamples 2.7601497003e-05 4346ERROR CostFunction-> Number of Effective Walkers is too small 1.1445787433e+00 NumWalkersEff/NumSamples 2.2355053580e-05 4347ERROR CostFunction-> Number of Effective Walkers is too small 1.0657332185e+00 NumWalkersEff/NumSamples 2.0815101924e-05 4348ERROR CostFunction-> Number of Effective Walkers is too small 1.8026065107e+00 NumWalkersEff/NumSamples 3.5207158411e-05 4349 Failed Step. Largest LM parameter change:2.7609914103e+03 4350ERROR Using XS:0.0000000000e+00 3 0 4351ERROR CostFunction-> Number of Effective Walkers is too small 8.4917071640e+03 NumWalkersEff/NumSamples 1.6585365555e-01 4352ERROR CostFunction-> Number of Effective Walkers is too small 1.0911830293e+00 NumWalkersEff/NumSamples 2.1312168541e-05 4353ERROR CostFunction-> Number of Effective Walkers is too small 1.2648250407e+00 NumWalkersEff/NumSamples 2.4703614076e-05 4354ERROR CostFunction-> Number of Effective Walkers is too small 1.9288995527e+00 NumWalkersEff/NumSamples 3.7673819388e-05 4355ERROR CostFunction-> Number of Effective Walkers is too small 1.2232712410e+00 NumWalkersEff/NumSamples 2.3892016425e-05 4356ERROR CostFunction-> Number of Effective Walkers is too small 1.0439162257e+00 NumWalkersEff/NumSamples 2.0388988783e-05 4357 Failed Step. Largest LM parameter change:2.6729859945e+03 4358ERROR Using XS:2.0000000000e+00 4 0 4359Before: ax = 0.0000000000e+00 bx=5.0000842424e-01 cx=0.0000000000e+00 4360Problems bracketing minimum. Lower Value returned. 4361 Failed Step. Largest LM parameter change:2.6799229467e+01 4362ERROR Using XS:4.0000000000e+00 5 0 4363Before: ax = 0.0000000000e+00 bx=5.0000042835e-01 cx=0.0000000000e+00 4364Problems bracketing minimum. Lower Value returned. 4365 Failed Step. Largest LM parameter change:1.5598045991e+02 4366ERROR Using XS:6.0000000000e+00 6 0 4367Before: ax = 0.0000000000e+00 bx=5.0000000746e-01 cx=0.0000000000e+00 4368After: ax = 1.3090170195e+00 bx=4.1992168271e+01 cx=2.6180340516e+00 4369Minimum found at lambda = 4.1992168271e+01 4370 Failed Step. Largest LM parameter change:1.9914436588e+02 4371ERROR Using XS:8.0000000000e+00 7 0 4372Before: ax = 0.0000000000e+00 bx=5.0000000014e-01 cx=0.0000000000e+00 4373Problems bracketing minimum. Lower Value returned. 4374 Failed Step. Largest LM parameter change:1.6756121951e+02 4375ERROR Using XS:1.0000000000e+01 8 0 4376 Good Step. Largest LM parameter change:1.7991696555e+00 4377 OldCost: -1.6386343171e+01 NewCost: -1.6386366728e+01 Delta Cost:-2.3557166600e-05 4378 Current ene: -1.7257522505e+01 4379 Current var: 1.6559302505e-01 4380 Current ene_urw: -1.7257501652e+01 4381 Current var_urw: 1.6558551625e-01 4382Setting new Parameters 4383ERROR Execution time = 3.7280835761e+01 4384 </log> 4385 <optVariables href="jopt-h2o.s009.opt.xml"> 4386CSFcoeff_1 -3.1117827723e-02 3 1 ON 0 4387CSFcoeff_2 3.1406071135e-02 3 1 ON 1 4388CSFcoeff_3 -1.4580666663e-02 3 1 ON 2 4389CSFcoeff_4 1.9305583158e-02 3 1 ON 3 4390CSFcoeff_5 -1.7796908811e-02 3 1 ON 4 4391CSFcoeff_6 -1.9175748376e-02 3 1 ON 5 4392CSFcoeff_7 9.1159415233e-03 3 1 ON 6 4393CSFcoeff_8 1.8889346690e-02 3 1 ON 7 4394CSFcoeff_9 -1.4826643078e-02 3 1 ON 8 4395CSFcoeff_10 -1.6513030937e-02 3 1 ON 9 4396CSFcoeff_11 -1.4514515823e-02 3 1 ON 10 4397CSFcoeff_12 1.3977825976e-02 3 1 ON 11 4398CSFcoeff_13 3.3083733282e-02 3 1 ON 12 4399CSFcoeff_14 -1.6102735133e-02 3 1 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-4.2638044946e-03 3 1 ON 59 4446CSFcoeff_61 3.8781288182e-03 3 1 ON 60 4447CSFcoeff_62 -3.4237424891e-03 3 1 ON 61 4448CSFcoeff_63 1.1989804476e-03 3 1 ON 62 4449CSFcoeff_64 1.0015615425e-02 3 1 ON 63 4450CSFcoeff_65 -5.5234088037e-03 3 1 ON 64 4451CSFcoeff_66 -5.7661610775e-03 3 1 ON 65 4452CSFcoeff_67 3.9760943927e-03 3 1 ON 66 4453CSFcoeff_68 -3.9778688139e-03 3 1 ON 67 4454CSFcoeff_69 -7.1020010597e-03 3 1 ON 68 4455CSFcoeff_70 -3.1912943550e-03 3 1 ON 69 4456CSFcoeff_71 1.3449987111e-03 3 1 ON 70 4457CSFcoeff_72 -3.7692313462e-03 3 1 ON 71 4458CSFcoeff_73 -3.1060802556e-03 3 1 ON 72 4459CSFcoeff_74 4.9870563337e-03 3 1 ON 73 4460CSFcoeff_75 5.6981422549e-05 3 1 ON 74 4461CSFcoeff_76 -6.4193535921e-03 3 1 ON 75 4462CSFcoeff_77 2.4434275970e-03 3 1 ON 76 4463CSFcoeff_78 1.1057920602e-02 3 1 ON 77 4464CSFcoeff_79 4.9511107577e-03 3 1 ON 78 4465CSFcoeff_80 -5.1250055370e-03 3 1 ON 79 4466CSFcoeff_81 -1.9175136965e-03 3 1 ON 80 4467CSFcoeff_82 -3.7793701888e-03 3 1 ON 81 4468CSFcoeff_83 3.4312624177e-03 3 1 ON 82 4469CSFcoeff_84 6.1009673101e-04 3 1 ON 83 4470CSFcoeff_85 4.9580647514e-03 3 1 ON 84 4471CSFcoeff_86 6.5948653524e-03 3 1 ON 85 4472CSFcoeff_87 6.8204144430e-03 3 1 ON 86 4473CSFcoeff_88 -4.3716333830e-03 3 1 ON 87 4474CSFcoeff_89 1.4740559583e-03 3 1 ON 88 4475CSFcoeff_90 -2.6922270914e-03 3 1 ON 89 4476CSFcoeff_91 5.4634587412e-03 3 1 ON 90 4477CSFcoeff_92 1.7503326795e-03 3 1 ON 91 4478CSFcoeff_93 1.2907554377e-03 3 1 ON 92 4479CSFcoeff_94 6.6928662356e-03 3 1 ON 93 4480CSFcoeff_95 -8.1262847857e-03 3 1 ON 94 4481CSFcoeff_96 -3.3387392140e-03 3 1 ON 95 4482CSFcoeff_97 1.1126472019e-03 3 1 ON 96 4483CSFcoeff_98 -1.8429863730e-03 3 1 ON 97 4484CSFcoeff_99 2.3235805496e-03 3 1 ON 98 4485CSFcoeff_100 9.6715336727e-03 3 1 ON 99 4486CSFcoeff_101 -4.6103410241e-03 3 1 ON 100 4487CSFcoeff_102 -1.1141406901e-03 3 1 ON 101 4488CSFcoeff_103 -2.4650378081e-03 3 1 ON 102 4489CSFcoeff_104 -4.3992448173e-03 3 1 ON 103 4490CSFcoeff_105 4.9797367215e-04 3 1 ON 104 4491CSFcoeff_106 -3.9126038462e-03 3 1 ON 105 4492CSFcoeff_107 8.9531524659e-03 3 1 ON 106 4493uu_0 5.4354246844e-01 1 1 ON 107 4494uu_1 3.9255138202e-01 1 1 ON 108 4495uu_2 3.1695252004e-01 1 1 ON 109 4496uu_3 2.7744132088e-01 1 1 ON 110 4497uu_4 2.4898098769e-01 1 1 ON 111 4498uu_5 2.2245130842e-01 1 1 ON 112 4499uu_6 2.0697454452e-01 1 1 ON 113 4500uu_7 1.9365605331e-01 1 1 ON 114 4501uu_8 1.6809075742e-01 1 1 ON 115 4502uu_9 1.1071313055e-01 1 1 ON 116 4503ud_0 6.4701670508e-01 1 1 ON 117 4504ud_1 3.4085417661e-01 1 1 ON 118 4505ud_2 1.9312582614e-01 1 1 ON 119 4506ud_3 1.3867614445e-01 1 1 ON 120 4507ud_4 1.2159571812e-01 1 1 ON 121 4508ud_5 1.0175318201e-01 1 1 ON 122 4509ud_6 7.6338570777e-02 1 1 ON 123 4510ud_7 4.0453682100e-02 1 1 ON 124 4511ud_8 3.3152742555e-02 1 1 ON 125 4512ud_9 5.4977741151e-03 1 1 ON 126 4513eO_0 -2.2511759254e+01 1 1 ON 127 4514eO_1 -2.2222907152e+01 1 1 ON 128 4515eO_2 -2.1486991279e+01 1 1 ON 129 4516eO_3 -2.0731991904e+01 1 1 ON 130 4517eO_4 -2.0089799618e+01 1 1 ON 131 4518eO_5 -1.9720086786e+01 1 1 ON 132 4519eO_6 -1.9697605787e+01 1 1 ON 133 4520eO_7 -1.9406899123e+01 1 1 ON 134 4521eO_8 -1.9645324092e+01 1 1 ON 135 4522eO_9 -1.9671678833e+01 1 1 ON 136 4523eH_0 -9.0597803771e-01 1 1 ON 137 4524eH_1 -8.9092081360e-01 1 1 ON 138 4525eH_2 -8.7716652067e-01 1 1 ON 139 4526eH_3 -7.9066541300e-01 1 1 ON 140 4527eH_4 -6.9252502642e-01 1 1 ON 141 4528eH_5 -6.3857268497e-01 1 1 ON 142 4529eH_6 -6.6237427448e-01 1 1 ON 143 4530eH_7 -6.4675201034e-01 1 1 ON 144 4531eH_8 -5.7879477146e-01 1 1 ON 145 4532eH_9 -4.7508055191e-01 1 1 ON 146 4533uuO_0 4.6434181963e-06 1 1 ON 147 4534uuO_1 2.6320385807e-06 1 1 ON 148 4535uuO_2 -2.2922440642e-06 1 1 ON 149 4536uuO_3 -6.2721615443e-06 1 1 ON 150 4537uuO_4 -1.9426045701e-06 1 1 ON 151 4538uuO_5 6.0386964799e-06 1 1 ON 152 4539uuO_6 -4.3471768819e-06 1 1 ON 153 4540uuO_7 6.3001888362e-06 1 1 ON 154 4541uuO_8 4.2788200222e-06 1 1 ON 155 4542uuO_9 -9.9718316133e-07 1 1 ON 156 4543uuO_10 -6.0559778888e-06 1 1 ON 157 4544uuO_11 -3.7516989007e-06 1 1 ON 158 4545uuO_12 -1.2851094690e-06 1 1 ON 159 4546uuO_13 4.9764765701e-06 1 1 ON 160 4547uuO_14 1.2100468859e-06 1 1 ON 161 4548uuO_15 1.7996942919e-08 1 1 ON 162 4549uuO_16 1.2456101718e-05 1 1 ON 163 4550uuO_17 1.0707733093e-06 1 1 ON 164 4551uuO_18 3.8989254954e-06 1 1 ON 165 4552uuO_19 -8.9894650965e-08 1 1 ON 166 4553uuO_20 -4.0192422926e-06 1 1 ON 167 4554uuO_21 -8.4734811851e-07 1 1 ON 168 4555uuO_22 1.2080524574e-07 1 1 ON 169 4556uuO_23 2.3020436133e-06 1 1 ON 170 4557uuO_24 1.1390556988e-07 1 1 ON 171 4558uuO_25 -3.5167984081e-08 1 1 ON 172 4559udO_0 1.9390815729e-07 1 1 ON 173 4560udO_1 1.8385649609e-05 1 1 ON 174 4561udO_2 1.4765013704e-05 1 1 ON 175 4562udO_3 -8.1783560890e-06 1 1 ON 176 4563udO_4 -3.7753061263e-06 1 1 ON 177 4564udO_5 3.7702798246e-06 1 1 ON 178 4565udO_6 3.3246765699e-05 1 1 ON 179 4566udO_7 -8.4984805998e-06 1 1 ON 180 4567udO_8 1.2524527369e-05 1 1 ON 181 4568udO_9 -1.8019778175e-05 1 1 ON 182 4569udO_10 -5.3698513105e-06 1 1 ON 183 4570udO_11 -5.7167760619e-06 1 1 ON 184 4571udO_12 -4.0353774429e-06 1 1 ON 185 4572udO_13 4.4133292651e-06 1 1 ON 186 4573udO_14 1.6125925529e-06 1 1 ON 187 4574udO_15 2.6493874516e-07 1 1 ON 188 4575udO_16 3.5196458423e-05 1 1 ON 189 4576udO_17 -3.8876597154e-06 1 1 ON 190 4577udO_18 2.6209727893e-06 1 1 ON 191 4578udO_19 2.3395461746e-06 1 1 ON 192 4579udO_20 -8.6135499909e-06 1 1 ON 193 4580udO_21 1.1684184184e-08 1 1 ON 194 4581udO_22 -3.5752562618e-07 1 1 ON 195 4582udO_23 3.7305934139e-06 1 1 ON 196 4583udO_24 -4.1072400244e-07 1 1 ON 197 4584udO_25 1.0687831519e-07 1 1 ON 198 4585uuH_0 2.0060396633e-06 1 1 ON 199 4586uuH_1 9.7643467926e-06 1 1 ON 200 4587uuH_2 8.0978603690e-06 1 1 ON 201 4588uuH_3 2.2937413113e-06 1 1 ON 202 4589uuH_4 4.6780755771e-07 1 1 ON 203 4590uuH_5 -1.9596707587e-07 1 1 ON 204 4591uuH_6 1.6331593664e-05 1 1 ON 205 4592uuH_7 -1.6555021438e-06 1 1 ON 206 4593uuH_8 3.7771959007e-06 1 1 ON 207 4594uuH_9 -1.5940945263e-05 1 1 ON 208 4595uuH_10 4.8970410834e-06 1 1 ON 209 4596uuH_11 -1.2832067108e-05 1 1 ON 210 4597uuH_12 1.2550662231e-06 1 1 ON 211 4598uuH_13 -1.2054035011e-06 1 1 ON 212 4599uuH_14 -1.3734368997e-06 1 1 ON 213 4600uuH_15 2.1710129183e-08 1 1 ON 214 4601uuH_16 3.1814030833e-05 1 1 ON 215 4602uuH_17 -1.8651206983e-05 1 1 ON 216 4603uuH_18 1.5374573759e-05 1 1 ON 217 4604uuH_19 -2.4577146067e-06 1 1 ON 218 4605uuH_20 -6.1940610064e-06 1 1 ON 219 4606uuH_21 -1.1003035531e-06 1 1 ON 220 4607uuH_22 3.1992140205e-07 1 1 ON 221 4608uuH_23 1.9893390876e-06 1 1 ON 222 4609uuH_24 3.6707213428e-09 1 1 ON 223 4610uuH_25 -4.1370667668e-08 1 1 ON 224 4611udH_0 -1.7117683705e-06 1 1 ON 225 4612udH_1 -1.1252157017e-05 1 1 ON 226 4613udH_2 1.8314568235e-06 1 1 ON 227 4614udH_3 2.2064632955e-06 1 1 ON 228 4615udH_4 -4.4727434666e-07 1 1 ON 229 4616udH_5 1.2412762589e-06 1 1 ON 230 4617udH_6 -1.0402017099e-05 1 1 ON 231 4618udH_7 1.9547012304e-06 1 1 ON 232 4619udH_8 5.4994668039e-07 1 1 ON 233 4620udH_9 8.2908512846e-06 1 1 ON 234 4621udH_10 1.6021001123e-06 1 1 ON 235 4622udH_11 -2.3728552862e-06 1 1 ON 236 4623udH_12 2.3441797593e-07 1 1 ON 237 4624udH_13 -9.4335179006e-07 1 1 ON 238 4625udH_14 -4.8083246662e-07 1 1 ON 239 4626udH_15 3.7330220312e-08 1 1 ON 240 4627udH_16 -2.4528779784e-06 1 1 ON 241 4628udH_17 -3.6923329828e-06 1 1 ON 242 4629udH_18 2.4461893479e-06 1 1 ON 243 4630udH_19 -4.8248222422e-07 1 1 ON 244 4631udH_20 -1.8337257392e-07 1 1 ON 245 4632udH_21 -1.2264826964e-08 1 1 ON 246 4633udH_22 4.6451130772e-08 1 1 ON 247 4634udH_23 3.0387745029e-07 1 1 ON 248 4635udH_24 -3.9021867806e-08 1 1 ON 249 4636udH_25 -6.6659144236e-09 1 1 ON 250 4637 </optVariables> 4638 Restore the number of walkers to 1, removing 159 walkers. 4639</opt> 4640</optimization-report> 4641 QMC Execution time = 3.7296553906e+01 secs 4642 Total Execution time = 2.8890919649e+02 secs 4643 4644========================================================= 4645 A new xml input file : jopt-h2o.s009.cont.xml 4646Application 11223875 resources: utime ~93465s, stime ~213s, Rss ~34664, inblocks ~1341795, outblocks ~3300386 4647