1 Input file(s): optm_vmc_dmc.xml 2 3===================================================== 4 QMCPACK 1.0.0 5 6 (c) Copyright 2003- QMCPACK developers 7 8 Subversion branch 6312 9 Last modified 2014-05-19 15:22:38 +0000 (Mon, 19 May 2014) 10===================================================== 11 Global options 12 async_swap=0 : using blocking send/recv for walker swaps 13 14 MPI Nodes = 32 15 MPI Nodes per group = 32 16 MPI Group ID = 0 17 OMP_NUM_THREADS = 16 18 Input XML = optm_vmc_dmc.xml 19 20 Project = H2O 21 date = 2014-07-16 01:36:13 UTC 22 host = Q02-I5-J01.vesta.itd 23 user = mmorales 24 25 DO NOT READ DENSITY 26 Offset for the random number seeds based on time 781 27 Random number offset = 781 seeds = 5987-10613 28 ParticleSetPool::put 29 Creating e particleset 30 XMLParticleParser::putSpecial 31 All the species have the same mass 1 32Particles are grouped. Safe to use groups 33e 34 ParticleSetPool::put 35 Creating ion0 particleset 36 XMLParticleParser::putSpecial 37 All the species have the same mass 1 38Particles are grouped. Safe to use groups 39ion0 40 Adding WavefunctionFactory for psi0 41 WaveFunctionFactory::build 42 WaveFunctionFactory::addFermionTerm 43 SlaterDetBuilder::put(xmlNodePtr) 44 BasisSetFactory::createBasisSet 45Using MolecularBasisBuilder<NGOBuilder> 46 47 MolecularBasisBuilder::put(xmlNodePtr) 48<input node="basisset" name="LCAOBSet"/> 49 Distance table for AA: source/target = e 50 PBC=open Orthorhombic=NA 51 using Cartesian coordinates with 52 ... ParticleSet::addTable Create Table #0 e_e 53 Distance table for AB: source = ion0 target = e 54 PBC=open Orthorhombic=NA 55 using Cartesian coordinates 56 ... ParticleSet::addTable Create Table #1 ion0_e 57 AtomicBasisBuilder::put(xmlNodePtr) 58<input node="atomicBasisSet" name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="O" normalized="no"/> 59 AtomicBasisBuilder::createAOSet(xmlNodePtr) 60 AO BasisSet for O 61 Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess 62Using log grid with default values: ri = 1e-06 rf = 100 npts = 1001 63 R(n,l,m,s) 0 0 0 0 64Expanding Ylm (angular function) according to Gamess using cartesian gaussians 65 Gaussian exponent = 0.125346 66 contraction=0.055741 nomralized contraction = 0.0296669 67 Gaussian exponent = 0.268022 68 contraction=0.304848 nomralized contraction = 0.286897 69 Gaussian exponent = 0.573098 70 contraction=0.453752 nomralized contraction = 0.755101 71 Gaussian exponent = 1.22543 72 contraction=0.295926 nomralized contraction = 0.870791 73 Gaussian exponent = 2.62028 74 contraction=0.019567 nomralized contraction = 0.101812 75 Gaussian exponent = 5.60282 76 contraction=-0.128627 nomralized contraction = -1.18345 77 Gaussian exponent = 11.9802 78 contraction=0.012024 nomralized contraction = 0.19562 79 Gaussian exponent = 25.6168 80 contraction=0.000407 nomralized contraction = 0.0117085 81 Gaussian exponent = 54.7752 82 contraction=-7.59999e-05 nomralized contraction = -0.00386604 83Adding 1 cartesian gaussian orbitals for l= 0 84 R(n,l,m,s) 1 0 0 0 85Expanding Ylm (angular function) according to Gamess using cartesian gaussians 86 Gaussian exponent = 1.68663 87 contraction=1 nomralized contraction = 3.73922 88 Setting GridManager of 1 radial orbital to false 89Adding 1 cartesian gaussian orbitals for l= 0 90 R(n,l,m,s) 2 0 0 0 91Expanding Ylm (angular function) according to Gamess using cartesian gaussians 92 Gaussian exponent = 0.237997 93 contraction=1 nomralized contraction = 0.860882 94 Setting GridManager of 2 radial orbital to false 95Adding 1 cartesian gaussian orbitals for l= 0 96 R(n,l,m,s) 3 1 0 0 97Expanding Ylm (angular function) according to Gamess using cartesian gaussians 98 Gaussian exponent = 0.083598 99 contraction=0.044958 nomralized contraction = 0.00589571 100 Gaussian exponent = 0.167017 101 contraction=0.150175 nomralized contraction = 0.046777 102 Gaussian exponent = 0.333673 103 contraction=0.255999 nomralized contraction = 0.189397 104 Gaussian exponent = 0.666627 105 contraction=0.281879 nomralized contraction = 0.495337 106 Gaussian exponent = 1.33182 107 contraction=0.242835 nomralized contraction = 1.01356 108 Gaussian exponent = 2.66076 109 contraction=0.161134 nomralized contraction = 1.59746 110 Gaussian exponent = 5.31578 111 contraction=0.082308 nomralized contraction = 1.93814 112 Gaussian exponent = 10.6201 113 contraction=0.039899 nomralized contraction = 2.23155 114 Gaussian exponent = 21.2173 115 contraction=0.004679 nomralized contraction = 0.621585 116 Setting GridManager of 3 radial orbital to false 117Adding 3 cartesian gaussian orbitals for l= 1 118 R(n,l,m,s) 4 1 0 0 119Expanding Ylm (angular function) according to Gamess using cartesian gaussians 120 Gaussian exponent = 0.184696 121 contraction=1 nomralized contraction = 0.353229 122 Setting GridManager of 4 radial orbital to false 123Adding 3 cartesian gaussian orbitals for l= 1 124 R(n,l,m,s) 5 1 0 0 125Expanding Ylm (angular function) according to Gamess using cartesian gaussians 126 Gaussian exponent = 0.600621 127 contraction=1 nomralized contraction = 1.54254 128 Setting GridManager of 5 radial orbital to false 129Adding 3 cartesian gaussian orbitals for l= 1 130 R(n,l,m,s) 6 2 0 0 131Expanding Ylm (angular function) according to Gamess using cartesian gaussians 132 Gaussian exponent = 0.66934 133 contraction=1 nomralized contraction = 1.29244 134 Setting GridManager of 6 radial orbital to false 135Adding 6 cartesian gaussian orbitals for l= 2 136 R(n,l,m,s) 7 2 0 0 137Expanding Ylm (angular function) according to Gamess using cartesian gaussians 138 Gaussian exponent = 2.40428 139 contraction=1 nomralized contraction = 12.113 140 Setting GridManager of 7 radial orbital to false 141Adding 6 cartesian gaussian orbitals for l= 2 142 R(n,l,m,s) 8 3 0 0 143Expanding Ylm (angular function) according to Gamess using cartesian gaussians 144 Gaussian exponent = 1.4231 145 contraction=1 nomralized contraction = 4.36308 146 Setting GridManager of 8 radial orbital to false 147Adding 10 cartesian gaussian orbitals for l= 3 148 Maximu Angular Momentum = 3 149 Number of Radial functors = 9 150 Basis size = 34 151 152 AtomicBasisBuilder::put(xmlNodePtr) 153<input node="atomicBasisSet" name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="H" normalized="no"/> 154 AtomicBasisBuilder::createAOSet(xmlNodePtr) 155 AO BasisSet for H 156 Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess 157Using log grid with default values: ri = 1e-06 rf = 100 npts = 1001 158 R(n,l,m,s) 0 0 0 0 159Expanding Ylm (angular function) according to Gamess using cartesian gaussians 160 Gaussian exponent = 8.70089 161 contraction=0.0627182 nomralized contraction = 0.802752 162 Gaussian exponent = 1.95552 163 contraction=0.261959 nomralized contraction = 1.09445 164 Gaussian exponent = 0.559044 165 contraction=0.75701 nomralized contraction = 1.23652 166Adding 1 cartesian gaussian orbitals for l= 0 167 R(n,l,m,s) 1 0 0 0 168Expanding Ylm (angular function) according to Gamess using cartesian gaussians 169 Gaussian exponent = 0.164925 170 contraction=1 nomralized contraction = 0.653854 171 Setting GridManager of 1 radial orbital to false 172Adding 1 cartesian gaussian orbitals for l= 0 173 R(n,l,m,s) 2 0 0 0 174Expanding Ylm (angular function) according to Gamess using cartesian gaussians 175 Gaussian exponent = 0.0320625 176 contraction=1 nomralized contraction = 0.191431 177 Setting GridManager of 2 radial orbital to false 178Adding 1 cartesian gaussian orbitals for l= 0 179 R(n,l,m,s) 3 1 0 0 180Expanding Ylm (angular function) according to Gamess using cartesian gaussians 181 Gaussian exponent = 0.790074 182 contraction=1 nomralized contraction = 2.17305 183 Setting GridManager of 3 radial orbital to false 184Adding 3 cartesian gaussian orbitals for l= 1 185 R(n,l,m,s) 4 1 0 0 186Expanding Ylm (angular function) according to Gamess using cartesian gaussians 187 Gaussian exponent = 0.152351 188 contraction=1 nomralized contraction = 0.277679 189 Setting GridManager of 4 radial orbital to false 190Adding 3 cartesian gaussian orbitals for l= 1 191 R(n,l,m,s) 5 2 0 0 192Expanding Ylm (angular function) according to Gamess using cartesian gaussians 193 Gaussian exponent = 0.883818 194 contraction=1 nomralized contraction = 2.10215 195 Setting GridManager of 5 radial orbital to false 196Adding 6 cartesian gaussian orbitals for l= 2 197 Maximu Angular Momentum = 2 198 Number of Radial functors = 6 199 Basis size = 15 200 201Built BasisSetBuilder "LCAOBSet" of type molecularorbital 202Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur). 203spo_name = spo-up 204 Building SPOset spo-up with LCAOBSet basis set. 205 MolecularBasisBuilder::createSPO(xmlNodePtr) 206Creating LCOrbitalSet with the input coefficients 207Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur). 208spo_name = spo-dn 209 Building SPOset spo-dn with LCAOBSet basis set. 210 MolecularBasisBuilder::createSPO(xmlNodePtr) 211Creating LCOrbitalSet with the input coefficients 212Using Bryan's algorithm for MultiSlaterDeterminant expansion. 213Creating base determinant (up) for MSD expansion. 214Creating base determinant (down) for MSD expansion. 215Found determinant list. 216Reading CSFs. 217Found 416 terms in the MSD expansion. 218Norm of ci vector (sum of ci^2): 0.984588 219Norm of qchem ci vector (sum of qchem_ci^2): 0.984588 220Found 99 unique up determinants. 221Found 99 unique down determinants. 222Number of terms in pairs array: 56 223Number of terms in pairs array: 56 224CI coefficients are optimizable. 225 FermionWF=MultiSlaterDeterminantFast 226 JastrowBuilder::addTwoBody(xmlNodePtr) 227 BsplineJastrowBuilder::put(xmlNodePtr) 228 BsplineJastrowBuilder adds a functor with cusp = -0.25 229 BsplineFunctor::put(xmlNodePtr) 230 size = 10 parameters 231 cusp = -0.25 232 rcut = 10 233Parameter Name Value 234uu_0 0 1 1 ON 0 235uu_1 0 1 1 ON 1 236uu_2 0 1 1 ON 2 237uu_3 0 1 1 ON 3 238uu_4 0 1 1 ON 4 239uu_5 0 1 1 ON 5 240uu_6 0 1 1 ON 6 241uu_7 0 1 1 ON 7 242uu_8 0 1 1 ON 8 243uu_9 0 1 1 ON 9 244 BsplineJastrowBuilder adds a functor with cusp = -0.5 245 BsplineFunctor::put(xmlNodePtr) 246 size = 10 parameters 247 cusp = -0.5 248 rcut = 10 249Parameter Name Value 250ud_0 0 1 1 ON 0 251ud_1 0 1 1 ON 1 252ud_2 0 1 1 ON 2 253ud_3 0 1 1 ON 3 254ud_4 0 1 1 ON 4 255ud_5 0 1 1 ON 5 256ud_6 0 1 1 ON 6 257ud_7 0 1 1 ON 7 258ud_8 0 1 1 ON 8 259ud_9 0 1 1 ON 9 260 JastrowBuilder::addOneBody(xmlNodePtr) 261 262 Using BsplineBuilder for one-body jastrow with B-spline functions 263 BsplineJastrowBuilder::put(xmlNodePtr) 264 BsplineJastrowBuilder::createOneBodyJastrow(xmlNodePtr) 265 ... ParticleSet::addTable Reuse Table #1 ion0_e 266 ... ParticleSet::addTable Reuse Table #1 ion0_e 267 BsplineFunctor::put(xmlNodePtr) 268 size = 10 parameters 269 cusp = 0 270 rcut = 10 271Parameter Name Value 272eO_0 0 1 1 ON 0 273eO_1 0 1 1 ON 1 274eO_2 0 1 1 ON 2 275eO_3 0 1 1 ON 3 276eO_4 0 1 1 ON 4 277eO_5 0 1 1 ON 5 278eO_6 0 1 1 ON 6 279eO_7 0 1 1 ON 7 280eO_8 0 1 1 ON 8 281eO_9 0 1 1 ON 9 282 BsplineFunctor::put(xmlNodePtr) 283 size = 10 parameters 284 cusp = 0 285 rcut = 10 286Parameter Name Value 287eH_0 0 1 1 ON 0 288eH_1 0 1 1 ON 1 289eH_2 0 1 1 ON 2 290eH_3 0 1 1 ON 3 291eH_4 0 1 1 ON 4 292eH_5 0 1 1 ON 5 293eH_6 0 1 1 ON 6 294eH_7 0 1 1 ON 7 295eH_8 0 1 1 ON 8 296eH_9 0 1 1 ON 9 297 JastrowBuilder::add_eeI(xmlNodePtr) 298 eeI_JastrowBuilder::put(xmlNodePtr) 299 ... ParticleSet::addTable Reuse Table #1 ion0_e 300 PolynomialFunctor3D::put(xmlNodePtr) 301Expected 26 parameters, but found 0 in PolynomialFunctor3D. 302Parameter Name Value 303uuO_0 0 1 1 ON 0 304uuO_1 0 1 1 ON 1 305uuO_2 0 1 1 ON 2 306uuO_3 0 1 1 ON 3 307uuO_4 0 1 1 ON 4 308uuO_5 0 1 1 ON 5 309uuO_6 0 1 1 ON 6 310uuO_7 0 1 1 ON 7 311uuO_8 0 1 1 ON 8 312uuO_9 0 1 1 ON 9 313uuO_10 0 1 1 ON 10 314uuO_11 0 1 1 ON 11 315uuO_12 0 1 1 ON 12 316uuO_13 0 1 1 ON 13 317uuO_14 0 1 1 ON 14 318uuO_15 0 1 1 ON 15 319uuO_16 0 1 1 ON 16 320uuO_17 0 1 1 ON 17 321uuO_18 0 1 1 ON 18 322uuO_19 0 1 1 ON 19 323uuO_20 0 1 1 ON 20 324uuO_21 0 1 1 ON 21 325uuO_22 0 1 1 ON 22 326uuO_23 0 1 1 ON 23 327uuO_24 0 1 1 ON 24 328uuO_25 0 1 1 ON 25 329 PolynomialFunctor3D::put(xmlNodePtr) 330Expected 26 parameters, but found 0 in PolynomialFunctor3D. 331Parameter Name Value 332udO_0 0 1 1 ON 0 333udO_1 0 1 1 ON 1 334udO_2 0 1 1 ON 2 335udO_3 0 1 1 ON 3 336udO_4 0 1 1 ON 4 337udO_5 0 1 1 ON 5 338udO_6 0 1 1 ON 6 339udO_7 0 1 1 ON 7 340udO_8 0 1 1 ON 8 341udO_9 0 1 1 ON 9 342udO_10 0 1 1 ON 10 343udO_11 0 1 1 ON 11 344udO_12 0 1 1 ON 12 345udO_13 0 1 1 ON 13 346udO_14 0 1 1 ON 14 347udO_15 0 1 1 ON 15 348udO_16 0 1 1 ON 16 349udO_17 0 1 1 ON 17 350udO_18 0 1 1 ON 18 351udO_19 0 1 1 ON 19 352udO_20 0 1 1 ON 20 353udO_21 0 1 1 ON 21 354udO_22 0 1 1 ON 22 355udO_23 0 1 1 ON 23 356udO_24 0 1 1 ON 24 357udO_25 0 1 1 ON 25 358 PolynomialFunctor3D::put(xmlNodePtr) 359Expected 26 parameters, but found 0 in PolynomialFunctor3D. 360Parameter Name Value 361uuH_0 0 1 1 ON 0 362uuH_1 0 1 1 ON 1 363uuH_2 0 1 1 ON 2 364uuH_3 0 1 1 ON 3 365uuH_4 0 1 1 ON 4 366uuH_5 0 1 1 ON 5 367uuH_6 0 1 1 ON 6 368uuH_7 0 1 1 ON 7 369uuH_8 0 1 1 ON 8 370uuH_9 0 1 1 ON 9 371uuH_10 0 1 1 ON 10 372uuH_11 0 1 1 ON 11 373uuH_12 0 1 1 ON 12 374uuH_13 0 1 1 ON 13 375uuH_14 0 1 1 ON 14 376uuH_15 0 1 1 ON 15 377uuH_16 0 1 1 ON 16 378uuH_17 0 1 1 ON 17 379uuH_18 0 1 1 ON 18 380uuH_19 0 1 1 ON 19 381uuH_20 0 1 1 ON 20 382uuH_21 0 1 1 ON 21 383uuH_22 0 1 1 ON 22 384uuH_23 0 1 1 ON 23 385uuH_24 0 1 1 ON 24 386uuH_25 0 1 1 ON 25 387 PolynomialFunctor3D::put(xmlNodePtr) 388Expected 26 parameters, but found 0 in PolynomialFunctor3D. 389Parameter Name Value 390udH_0 0 1 1 ON 0 391udH_1 0 1 1 ON 1 392udH_2 0 1 1 ON 2 393udH_3 0 1 1 ON 3 394udH_4 0 1 1 ON 4 395udH_5 0 1 1 ON 5 396udH_6 0 1 1 ON 6 397udH_7 0 1 1 ON 7 398udH_8 0 1 1 ON 8 399udH_9 0 1 1 ON 9 400udH_10 0 1 1 ON 10 401udH_11 0 1 1 ON 11 402udH_12 0 1 1 ON 12 403udH_13 0 1 1 ON 13 404udH_14 0 1 1 ON 14 405udH_15 0 1 1 ON 15 406udH_16 0 1 1 ON 16 407udH_17 0 1 1 ON 17 408udH_18 0 1 1 ON 18 409udH_19 0 1 1 ON 19 410udH_20 0 1 1 ON 20 411udH_21 0 1 1 ON 21 412udH_22 0 1 1 ON 22 413udH_23 0 1 1 ON 23 414udH_24 0 1 1 ON 24 415udH_25 0 1 1 ON 25 416 HamiltonianPool::put 417 QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian 418 ... ParticleSet::addTable Reuse Table #0 e_e 419 QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian 420 421 ECPotential builder for pseudopotential 422 423 Adding pseudopotential for O 424 Linear grid ri=0 rf=10 npts = 10001 425 ECPComponentBuilder::buildSemiLocalAndLocal 426 Assuming Hartree unit 427 Number of angular momentum channels 2 428 Maximum angular momentum channel 1 429 Creating a Linear Grid Rmax=1.31 430 Using global grid with delta = 0.001 431 Making L=1 a local potential with a radial cutoff of 9.998 432 NonLocalECPComponent::resize_warrays 433 Non-local pseudopotential parameters 434 Maximum angular mementum = 0 435 Number of non-local channels = 1 436 l(0)=0 437 Cutoff radius = 1.31 438 Spherical grids and weights: 439 1 0 0 0.08333333333 440 -1 1.224646799e-16 0 0.08333333333 441 0.4472135955 0.894427191 0 0.08333333333 442 -0.4472135955 0.7236067977 0.5257311121 0.08333333333 443 0.4472135955 0.2763932023 0.8506508084 0.08333333333 444 -0.4472135955 -0.2763932023 0.8506508084 0.08333333333 445 0.4472135955 -0.7236067977 0.5257311121 0.08333333333 446 -0.4472135955 -0.894427191 1.095357397e-16 0.08333333333 447 0.4472135955 -0.7236067977 -0.5257311121 0.08333333333 448 -0.4472135955 -0.2763932023 -0.8506508084 0.08333333333 449 0.4472135955 0.2763932023 -0.8506508084 0.08333333333 450 -0.4472135955 0.7236067977 -0.5257311121 0.08333333333 451 Maximum cutoff radius 1.31 452 453 Adding pseudopotential for H 454 Linear grid ri=0 rf=10 npts = 10001 455 ECPComponentBuilder::buildSemiLocalAndLocal 456 Assuming Hartree unit 457 Only one vps is found. Set the local component=0 458 Number of angular momentum channels 1 459 Maximum angular momentum channel 0 460 Creating a Linear Grid Rmax=1.17 461 Using global grid with delta = 0.001 462 Making L=0 a local potential with a radial cutoff of 9.998 463 ... ParticleSet::addTable Reuse Table #1 ion0_e 464 QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian 465 ForceBase::ForceBase 466 ... ParticleSet::addTable Reuse Table #1 ion0_e 467 ... ParticleSet::addTable Reuse Table #1 ion0_e 468 469 Using NonLocalECP potential 470 Maximum grid on a sphere for NonLocalECPotential: 12 471 QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian 472 Distance table for AA: source/target = ion0 473 PBC=open Orthorhombic=NA 474 using Cartesian coordinates with 475 ... ParticleSet::addTable Create Table #0 ion0_ion0 476 QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian 477 478 QMCHamiltonian::add2WalkerProperty added 479 5 to P::PropertyList 480 0 to P::Collectables 481 starting Index of the observables in P::PropertyList = 9 482 Hamiltonian disables VirtualMoves 483<init source="ion0" target="e"> 484 ... ParticleSet::addTable Reuse Table #0 ion0_ion0 485</init> 486ParticleSetPool::randomize 487========================================================= 488 Summary of QMC systems 489========================================================= 490ParticleSetPool has: 491 492 ParticleSet e : 0 4 8 493 494 8 495 496 u -2.3920772343e-01 6.8027870167e-01 -6.2789871343e-02 497 u 7.0450028781e-01 1.2950715494e-01 -1.0415976253e-01 498 u 9.6518881466e-02 7.0779682928e-01 1.1683222505e-01 499 u 1.0721983268e-01 -2.1308861798e+00 1.2574039221e+00 500 d -1.7912690464e-01 5.5952545409e-01 -4.2283192061e-01 501 d -7.0176971788e-01 -8.6145511318e-02 -1.5504911733e-01 502 d -1.2650508820e-01 -6.6222785771e-01 -2.6342502153e-01 503 d -5.4037855515e-01 1.4797619445e+00 1.5869722087e+00 504 505 ParticleSet ion0 : 0 1 3 506 507 3 508 509 O 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 510 H 0.0000000000e+00 -1.4308249289e+00 1.1078707576e+00 511 H 0.0000000000e+00 1.4308249289e+00 1.1078707576e+00 512 513 Hamiltonian h0 514 Kinetic Kinetic energy 515 ElecElec CoulombAA source/target e 516 517 LocalECP LocalECPotential: ion0 518 NonLocalECP NonLocalECPotential: ion0 519 IonIon CoulombAA source/target ion0 520 521Loop execution max-interations = 8 522 523========================================================= 524 Start QMCFixedSampleLinearOptimize 525 File Root H2O.s000 append = no 526========================================================= 527 Skip QMCDriver::putQMCInfo 528 Resetting Properties of the walkers 1 x 14 529 Adding 16 walkers to 0 existing sets 530 Total number of walkers: 5.1200000000e+02 531 Total weight: 5.1200000000e+02 532 533========================================================= 534 Start VMCSingleOMP 535 File Root H2O.s000 append = no 536========================================================= 537 Using the current 16 walkers. 538 Total number of walkers: 5.1200000000e+02 539 Total weight: 5.1200000000e+02 540 Resetting Properties of the walkers 1 x 14 541 542<vmc function="put"> 543 qmc_counter=0 my_counter=0 544 time step = 5.0000000000e-01 545 blocks = 250 546 steps = 1 547 substeps = 20 548 current = 0 549 target samples = 1.2800000000e+05 550 walkers/mpi = 16 551 552 stepsbetweensamples = 1 553<parameter name="blocks" condition="int">250</parameter> 554<parameter name="check_properties" condition="int">100</parameter> 555<parameter name="checkproperties" condition="int">100</parameter> 556<parameter name="current" condition="int">0</parameter> 557<parameter name="dmcwalkersperthread" condition="real">2.5000000000e+02</parameter> 558<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 559<parameter name="record_configs" condition="int">0</parameter> 560<parameter name="record_walkers" condition="int">1</parameter> 561<parameter name="recordconfigs" condition="int">0</parameter> 562<parameter name="recordwalkers" condition="int">1</parameter> 563<parameter name="rewind" condition="int">0</parameter> 564<parameter name="samples" condition="real">1.2800000000e+05</parameter> 565<parameter name="samplesperthread" condition="real">2.5000000000e+02</parameter> 566<parameter name="steps" condition="int">1</parameter> 567<parameter name="stepsbetweensamples" condition="int">1</parameter> 568<parameter name="store_configs" condition="int">0</parameter> 569<parameter name="storeconfigs" condition="int">0</parameter> 570<parameter name="sub_steps" condition="int">20</parameter> 571<parameter name="substeps" condition="int">20</parameter> 572<parameter name="tau" condition="au">5.0000000000e-01</parameter> 573<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 574<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 575<parameter name="use_drift" condition="string">yes</parameter> 576<parameter name="usedrift" condition="string">yes</parameter> 577<parameter name="walkers" condition="int">16</parameter> 578<parameter name="warmup_steps" condition="int">25</parameter> 579<parameter name="warmupsteps" condition="int">25</parameter> 580 DumpConfig==false Nothing (configurations, state) will be saved. 581 Walker Samples are dumped every 1 steps. 582</vmc> 583 584 TraceManager::put() 1 585 traces requested : 1 586 method allows traces : 0 587 traces available : 0 588 589 Using QMCCostFunctionOMP::QMCCostFunctionOMP 590 591 TraceManager::put() 1 592 traces requested : 0 593 method allows traces : 0 594 traces available : 0 595 596<optimization-report> 597<vmc stage="main" blocks="1"> 598 CloneManager::makeClones makes 16 clones for W/Psi/H. 599 Cloning methods for both Psi and H are used 600 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 601 PbyP moves with drift, using VMCUpdatePbyPWithDriftFast 602 603 Total Sample Size =128000 604 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 605 Anonymous Buffer size per walker 5667 606MEMORY increase 0 MB VMCSingleOMP::resetRun 607==================================================== 608 SimpleFixedNodeBranch::finalize after a VMC block 609 QMC counter = 0 610 time step = 0.5 611 reference energy = -17.1844 612 reference variance = 0.987434 613==================================================== 614 Execution time = 2.0989942300e+01 615</vmc> 616<opt stage="setup"> 617 <log> 618 Reading configurations from h5FileRoot H2O.s000 619 QMCCostFunctionOMP is created with 16 620 Loading configuration from MCWalkerConfiguration::SampleStack 621 number of walkers before load 16 622 Using Nonlocal PP in Opt: NonLocalECP 623 number of walkers after load: 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 624Using buffers for temporary storage in QMCCostFunction. 625 626Memory usage: 627Linear method (approx matrix usage: 4*N^2): 2.0160320000e+00 MB 628Deriv,HDerivRecord: 2.4096000000e+01 MB 629Buffer memory cost: MB/walker MB/total 630Orbitals only: 2.4320000000e-03 9.7280000000e+00 631Orbitals + dervs: 1.2160000000e-02 4.8640000000e+01 632Inverse: 2.5600000000e-04 1.0240000000e+00 633Determinants: 2.6928000000e-02 1.0771200000e+02 634 VMC Eavg = -1.7148053434e+01 635 VMC Evar = 1.0068934651e+00 636 Total weights = 1.2800000000e+05 637 Execution time = 4.0313148225e+00 638 </log> 639</opt> 640<opt stage="main" walkers="128000"> 641 <log> 642Iteration: 1/1 643od_largest 1.0077540919e+08 644 stabilityBase -1.6000000000e+01 645 stabilizerScale 2.2952269952e+00 646 Using XS:-1.6000000000e+01 0 0 647ERROR CostFunction-> Number of Effective Walkers is too small 1.9896104537e+03 648ERROR CostFunction-> Number of Effective Walkers is too small 1.0418324068e+01 649ERROR CostFunction-> Number of Effective Walkers is too small 1.0006951179e+00 650ERROR CostFunction-> Number of Effective Walkers is too small 1.0000604432e+00 651ERROR CostFunction-> Number of Effective Walkers is too small 1.0027842045e+00 652ERROR CostFunction-> Number of Effective Walkers is too small 1.0006951179e+00 653 Good Step. Largest LM parameter change:2.2670459126e+01 654ERROR CostFunction-> Number of Effective Walkers is too small 1.0027842045e+00 655 OldCost: -1.6240306089e+01 NewCost: -8.3938077181e-01 Delta Cost:1.5400925318e+01 656 Current ene: -9.0437119345e-01 657 Current var: 3.9543723942e-01 658 Current ene_urw: -2.1292447674e+01 659 Current var_urw: 4.3255042392e+05 660 Cost Function is Invalid. If this frequently, try reducing the step size of the line minimization or reduce the number of cycles. 661 Good Step, but cost function invalid 662ERROR Using XS:-1.3704773005e+01 1 0 663ERROR CostFunction-> Number of Effective Walkers is too small 1.9896100622e+03 664ERROR CostFunction-> Number of Effective Walkers is too small 1.0418320646e+01 665ERROR CostFunction-> Number of Effective Walkers is too small 1.0006951177e+00 666ERROR CostFunction-> Number of Effective Walkers is too small 1.0000604432e+00 667ERROR CostFunction-> Number of Effective Walkers is too small 1.0027842038e+00 668ERROR CostFunction-> Number of Effective Walkers is too small 1.0006951177e+00 669 Good Step. Largest LM parameter change:2.2670460099e+01 670ERROR CostFunction-> Number of Effective Walkers is too small 1.0027842038e+00 671 OldCost: -1.6240306089e+01 NewCost: -8.3938172135e-01 Delta Cost:1.5400924368e+01 672 Current ene: -9.0437218928e-01 673 Current var: 3.9543716925e-01 674 Current ene_urw: -2.1291467792e+01 675 Current var_urw: 4.3250946722e+05 676 Cost Function is Invalid. If this frequently, try reducing the step size of the line minimization or reduce the number of cycles. 677 Good Step, but cost function invalid 678ERROR Using XS:-1.1409546010e+01 2 0 679ERROR CostFunction-> Number of Effective Walkers is too small 1.9896061771e+03 680ERROR CostFunction-> Number of Effective Walkers is too small 1.0418286689e+01 681ERROR CostFunction-> Number of Effective Walkers is too small 1.0006951156e+00 682ERROR CostFunction-> Number of Effective Walkers is too small 1.0000604429e+00 683ERROR CostFunction-> Number of Effective Walkers is too small 1.0027841965e+00 684ERROR CostFunction-> Number of Effective Walkers is too small 1.0006951156e+00 685 Good Step. Largest LM parameter change:2.2670469746e+01 686ERROR CostFunction-> Number of Effective Walkers is too small 1.0027841965e+00 687 OldCost: -1.6240306089e+01 NewCost: -8.3939114394e-01 Delta Cost:1.5400914946e+01 688 Current ene: -9.0438207115e-01 689 Current var: 3.9543647303e-01 690 Current ene_urw: -2.1281770853e+01 691 Current var_urw: 4.3211482600e+05 692 Cost Function is Invalid. If this frequently, try reducing the step size of the line minimization or reduce the number of cycles. 693 Good Step, but cost function invalid 694ERROR Using XS:-9.1143190145e+00 3 0 695ERROR CostFunction-> Number of Effective Walkers is too small 1.9895676081e+03 696ERROR CostFunction-> Number of Effective Walkers is too small 1.0417949585e+01 697ERROR CostFunction-> Number of Effective Walkers is too small 1.0006950954e+00 698ERROR CostFunction-> Number of Effective Walkers is too small 1.0000604408e+00 699ERROR CostFunction-> Number of Effective Walkers is too small 1.0027841240e+00 700ERROR CostFunction-> Number of Effective Walkers is too small 1.0006950954e+00 701 Good Step. Largest LM parameter change:2.2670565526e+01 702ERROR CostFunction-> Number of Effective Walkers is too small 1.0027841240e+00 703 OldCost: -1.6240306089e+01 NewCost: -8.3948468923e-01 Delta Cost:1.5400821400e+01 704 Current ene: -9.0448017609e-01 705 Current var: 3.9542956120e-01 706 Current ene_urw: -2.1187097489e+01 707 Current var_urw: 4.2934414043e+05 708 Cost Function is Invalid. If this frequently, try reducing the step size of the line minimization or reduce the number of cycles. 709 Good Step, but cost function invalid 710ERROR Using XS:-6.8190920194e+00 4 0 711ERROR CostFunction-> Number of Effective Walkers is too small 1.9891845249e+03 712ERROR CostFunction-> Number of Effective Walkers is too small 1.0414601701e+01 713ERROR CostFunction-> Number of Effective Walkers is too small 1.0006948942e+00 714ERROR CostFunction-> Number of Effective Walkers is too small 1.0000604197e+00 715ERROR CostFunction-> Number of Effective Walkers is too small 1.0027834037e+00 716ERROR CostFunction-> Number of Effective Walkers is too small 1.0006948942e+00 717 Good Step. Largest LM parameter change:2.2671516961e+01 718ERROR CostFunction-> Number of Effective Walkers is too small 1.0027834037e+00 719 OldCost: -1.6240306089e+01 NewCost: -8.4041400047e-01 Delta Cost:1.5399892089e+01 720 Current ene: -9.0545478527e-01 721 Current var: 3.9536091075e-01 722 Current ene_urw: -1.8863706847e+01 723 Current var_urw: 1.0835270868e+06 724 Cost Function is Invalid. If this frequently, try reducing the step size of the line minimization or reduce the number of cycles. 725 Good Step, but cost function invalid 726ERROR Using XS:-4.5238650242e+00 5 0 727ERROR CostFunction-> Number of Effective Walkers is too small 1.9853599078e+03 728ERROR CostFunction-> Number of Effective Walkers is too small 1.0381214717e+01 729ERROR CostFunction-> Number of Effective Walkers is too small 1.0006928867e+00 730ERROR CostFunction-> Number of Effective Walkers is too small 1.0000602090e+00 731ERROR CostFunction-> Number of Effective Walkers is too small 1.0027762146e+00 732ERROR CostFunction-> Number of Effective Walkers is too small 1.0006928867e+00 733 Good Step. Largest LM parameter change:2.2681027441e+01 734ERROR CostFunction-> Number of Effective Walkers is too small 1.0027762146e+00 735 OldCost: -1.6240306089e+01 NewCost: -8.4971003935e-01 Delta Cost:1.5390596050e+01 736 Current ene: -9.1520401984e-01 737 Current var: 3.9467559000e-01 738 Current ene_urw: -2.2086126299e+01 739 Current var_urw: 4.6658324929e+05 740 Cost Function is Invalid. If this frequently, try reducing the step size of the line minimization or reduce the number of cycles. 741 Good Step, but cost function invalid 742ERROR Using XS:-2.2286380291e+00 6 0 743ERROR CostFunction-> Number of Effective Walkers is too small 1.9451097571e+03 744ERROR CostFunction-> Number of Effective Walkers is too small 1.0033980563e+01 745ERROR CostFunction-> Number of Effective Walkers is too small 1.0006718680e+00 746ERROR CostFunction-> Number of Effective Walkers is too small 1.0000580107e+00 747ERROR CostFunction-> Number of Effective Walkers is too small 1.0027008272e+00 748ERROR CostFunction-> Number of Effective Walkers is too small 1.0006718680e+00 749 Good Step. Largest LM parameter change:2.2782410010e+01 750ERROR CostFunction-> Number of Effective Walkers is too small 1.0027008272e+00 751 OldCost: -1.6240306089e+01 NewCost: -9.4956523307e-01 Delta Cost:1.5290740856e+01 752 Current ene: -1.0199355603e+00 753 Current var: 3.8747098441e-01 754 Current ene_urw: -1.5001737192e+01 755 Current var_urw: 4.4260509677e+06 756 Cost Function is Invalid. If this frequently, try reducing the step size of the line minimization or reduce the number of cycles. 757 Good Step, but cost function invalid 758ERROR Using XS:6.6588966098e-02 7 0 759ERROR CostFunction-> Number of Effective Walkers is too small 2.6023116305e+01 760ERROR CostFunction-> Number of Effective Walkers is too small 1.0863275012e+00 761ERROR CostFunction-> Number of Effective Walkers is too small 1.0000696386e+00 762ERROR CostFunction-> Number of Effective Walkers is too small 1.0000114890e+00 763ERROR CostFunction-> Number of Effective Walkers is too small 1.0001783233e+00 764ERROR CostFunction-> Number of Effective Walkers is too small 1.0000696386e+00 765 Failed Step. Largest LM parameter change:6.1533784837e+01 766ERROR Using XS:2.3618159613e+00 8 0 767ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 768ERROR CostFunction-> Number of Effective Walkers is too small 1.0000389287e+00 769ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 770ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 771ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 772ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 773 Failed Step. Largest LM parameter change:2.8991183674e+02 774ERROR Using XS:4.6570429564e+00 9 0 775 Good Step. Largest LM parameter change:6.7404178469e-01 776 OldCost: -1.6240306089e+01 NewCost: -1.6357968595e+01 Delta Cost:-1.1766250583e-01 777 Current ene: -1.7236030919e+01 778 Current var: 3.2521555245e-01 779 Current ene_urw: -1.7214708990e+01 780 Current var_urw: 4.9068046343e-01 781Setting new Parameters 782ERROR Execution time = 1.6046246934e+02 783 </log> 784 <optVariables href="H2O.s000.opt.xml"> 785CSFcoeff_1 -5.1793216990e-02 3 1 ON 0 786CSFcoeff_2 4.5544550884e-02 3 1 ON 1 787CSFcoeff_3 -3.4525282297e-02 3 1 ON 2 788CSFcoeff_4 3.2313885137e-02 3 1 ON 3 789CSFcoeff_5 -3.0268033806e-02 3 1 ON 4 790CSFcoeff_6 -3.1800053621e-02 3 1 ON 5 791CSFcoeff_7 2.6433349713e-02 3 1 ON 6 792CSFcoeff_8 2.5738125494e-02 3 1 ON 7 793CSFcoeff_9 -2.6494794899e-02 3 1 ON 8 794CSFcoeff_10 -2.5985156939e-02 3 1 ON 9 795CSFcoeff_11 -2.4162399538e-02 3 1 ON 10 796CSFcoeff_12 2.2466636015e-02 3 1 ON 11 797CSFcoeff_13 2.8145084589e-02 3 1 ON 12 798CSFcoeff_14 -2.4525984755e-02 3 1 ON 13 799CSFcoeff_15 -2.2391164314e-02 3 1 ON 14 800CSFcoeff_16 -2.3261358982e-02 3 1 ON 15 801CSFcoeff_17 2.3013827814e-02 3 1 ON 16 802CSFcoeff_18 -2.2943438343e-02 3 1 ON 17 803CSFcoeff_19 -2.3901638636e-02 3 1 ON 18 804CSFcoeff_20 -1.9380247452e-02 3 1 ON 19 805CSFcoeff_21 2.2434418124e-02 3 1 ON 20 806CSFcoeff_22 -2.2858005490e-02 3 1 ON 21 807CSFcoeff_23 2.1051517815e-02 3 1 ON 22 808CSFcoeff_24 -2.1857119704e-02 3 1 ON 23 809CSFcoeff_25 2.0505134176e-02 3 1 ON 24 810CSFcoeff_26 1.3417019475e-02 3 1 ON 25 811CSFcoeff_27 -1.8544736004e-02 3 1 ON 26 812CSFcoeff_28 1.5433795880e-02 3 1 ON 27 813CSFcoeff_29 -1.9039527312e-02 3 1 ON 28 814CSFcoeff_30 1.8537259721e-02 3 1 ON 29 815CSFcoeff_31 -1.6914407146e-02 3 1 ON 30 816CSFcoeff_32 -1.5808816189e-02 3 1 ON 31 817CSFcoeff_33 1.4818754767e-02 3 1 ON 32 818CSFcoeff_34 -1.4964869728e-02 3 1 ON 33 819CSFcoeff_35 1.5286960930e-02 3 1 ON 34 820CSFcoeff_36 -1.5478268358e-02 3 1 ON 35 821CSFcoeff_37 1.6584364088e-02 3 1 ON 36 822CSFcoeff_38 -1.2342626273e-02 3 1 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-8.8032628422e-03 3 1 ON 61 847CSFcoeff_63 9.4007415929e-03 3 1 ON 62 848CSFcoeff_64 1.0344786089e-02 3 1 ON 63 849CSFcoeff_65 -9.4323086239e-03 3 1 ON 64 850CSFcoeff_66 -8.6627959717e-03 3 1 ON 65 851CSFcoeff_67 8.9468437262e-03 3 1 ON 66 852CSFcoeff_68 -8.0754827463e-03 3 1 ON 67 853CSFcoeff_69 -8.7815362846e-03 3 1 ON 68 854CSFcoeff_70 -1.0398613746e-02 3 1 ON 69 855CSFcoeff_71 8.0089260163e-03 3 1 ON 70 856CSFcoeff_72 -7.9534102803e-03 3 1 ON 71 857CSFcoeff_73 -8.6464097091e-03 3 1 ON 72 858CSFcoeff_74 9.6995440133e-03 3 1 ON 73 859CSFcoeff_75 -7.6359407917e-03 3 1 ON 74 860CSFcoeff_76 -8.9681738039e-03 3 1 ON 75 861CSFcoeff_77 9.7343316106e-03 3 1 ON 76 862CSFcoeff_78 1.1679599266e-02 3 1 ON 77 863CSFcoeff_79 7.8646425930e-03 3 1 ON 78 864CSFcoeff_80 -8.4565623810e-03 3 1 ON 79 865CSFcoeff_81 -6.6347309642e-03 3 1 ON 80 866CSFcoeff_82 -8.1234250945e-03 3 1 ON 81 867CSFcoeff_83 7.9362394904e-03 3 1 ON 82 868CSFcoeff_84 6.6020260579e-03 3 1 ON 83 869CSFcoeff_85 9.3716934492e-03 3 1 ON 84 870CSFcoeff_86 7.8438272473e-03 3 1 ON 85 871CSFcoeff_87 8.1703313097e-03 3 1 ON 86 872CSFcoeff_88 -8.3204783983e-03 3 1 ON 87 873CSFcoeff_89 8.3656023815e-03 3 1 ON 88 874CSFcoeff_90 -6.2524659069e-03 3 1 ON 89 875CSFcoeff_91 8.5762699162e-03 3 1 ON 90 876CSFcoeff_92 6.4527390533e-03 3 1 ON 91 877CSFcoeff_93 6.9942515346e-03 3 1 ON 92 878CSFcoeff_94 8.0868978739e-03 3 1 ON 93 879CSFcoeff_95 -8.4697427305e-03 3 1 ON 94 880CSFcoeff_96 -6.1875390141e-03 3 1 ON 95 881CSFcoeff_97 5.3462759650e-03 3 1 ON 96 882CSFcoeff_98 -6.3440458880e-03 3 1 ON 97 883CSFcoeff_99 8.7246838854e-03 3 1 ON 98 884CSFcoeff_100 8.8648166489e-03 3 1 ON 99 885CSFcoeff_101 -8.4800710395e-03 3 1 ON 100 886CSFcoeff_102 7.3084525493e-03 3 1 ON 101 887CSFcoeff_103 6.7534065505e-03 3 1 ON 102 888CSFcoeff_104 -6.7773624157e-03 3 1 ON 103 889CSFcoeff_105 -6.4056095353e-03 3 1 ON 104 890CSFcoeff_106 -5.9294868934e-03 3 1 ON 105 891CSFcoeff_107 7.1956440145e-03 3 1 ON 106 892uu_0 2.4558278178e-01 1 1 ON 107 893uu_1 4.9349251160e-02 1 1 ON 108 894uu_2 2.3838496332e-02 1 1 ON 109 895uu_3 1.7391892478e-02 1 1 ON 110 896uu_4 1.5120846490e-02 1 1 ON 111 897uu_5 8.9828453641e-03 1 1 ON 112 898uu_6 4.3550909980e-03 1 1 ON 113 899uu_7 8.2030140314e-04 1 1 ON 114 900uu_8 -2.1606004129e-03 1 1 ON 115 901uu_9 -7.4624932272e-03 1 1 ON 116 902ud_0 3.5086436834e-01 1 1 ON 117 903ud_1 6.5802161248e-02 1 1 ON 118 904ud_2 4.2705367415e-02 1 1 ON 119 905ud_3 1.8719841457e-02 1 1 ON 120 906ud_4 1.2035348006e-02 1 1 ON 121 907ud_5 4.5740886421e-03 1 1 ON 122 908ud_6 3.2594352107e-03 1 1 ON 123 909ud_7 7.5930176745e-04 1 1 ON 124 910ud_8 1.5480928306e-03 1 1 ON 125 911ud_9 -4.9134553278e-03 1 1 ON 126 912eO_0 -6.7404178469e-01 1 1 ON 127 913eO_1 -5.3959995846e-01 1 1 ON 128 914eO_2 -3.1843224049e-01 1 1 ON 129 915eO_3 -1.4097144614e-01 1 1 ON 130 916eO_4 -4.7235866431e-02 1 1 ON 131 917eO_5 -2.8779383619e-02 1 1 ON 132 918eO_6 -3.6020122832e-02 1 1 ON 133 919eO_7 -1.5608591219e-02 1 1 ON 134 920eO_8 -2.1414602243e-02 1 1 ON 135 921eO_9 4.2797128620e-02 1 1 ON 136 922eH_0 -5.9652038932e-02 1 1 ON 137 923eH_1 -4.8984265241e-02 1 1 ON 138 924eH_2 -4.4715027838e-02 1 1 ON 139 925eH_3 -5.1109150011e-03 1 1 ON 140 926eH_4 1.9273956125e-02 1 1 ON 141 927eH_5 1.8026636453e-02 1 1 ON 142 928eH_6 1.3091084099e-02 1 1 ON 143 929eH_7 2.2485631494e-02 1 1 ON 144 930eH_8 3.5905466520e-02 1 1 ON 145 931eH_9 4.8986597503e-02 1 1 ON 146 932uuO_0 2.0011049194e-06 1 1 ON 147 933uuO_1 -9.0598884858e-06 1 1 ON 148 934uuO_2 -1.3015887374e-06 1 1 ON 149 935uuO_3 2.3438977853e-06 1 1 ON 150 936uuO_4 3.0211179758e-07 1 1 ON 151 937uuO_5 1.1515056602e-06 1 1 ON 152 938uuO_6 -2.8569630386e-05 1 1 ON 153 939uuO_7 3.3794258694e-05 1 1 ON 154 940uuO_8 8.7259097576e-06 1 1 ON 155 941uuO_9 1.5877415206e-05 1 1 ON 156 942uuO_10 4.2439176592e-06 1 1 ON 157 943uuO_11 -2.4930091774e-05 1 1 ON 158 944uuO_12 -4.2304603326e-07 1 1 ON 159 945uuO_13 -8.2132296909e-06 1 1 ON 160 946uuO_14 3.2379215843e-06 1 1 ON 161 947uuO_15 -2.7675406056e-07 1 1 ON 162 948uuO_16 -1.0080632443e-05 1 1 ON 163 949uuO_17 -1.1124081083e-05 1 1 ON 164 950uuO_18 2.3940997846e-05 1 1 ON 165 951uuO_19 -2.7208458182e-06 1 1 ON 166 952uuO_20 4.4355695154e-06 1 1 ON 167 953uuO_21 -4.4401190918e-06 1 1 ON 168 954uuO_22 7.4461293117e-07 1 1 ON 169 955uuO_23 -7.8184100731e-07 1 1 ON 170 956uuO_24 9.7919540278e-07 1 1 ON 171 957uuO_25 -1.9450756338e-07 1 1 ON 172 958udO_0 1.3594115299e-06 1 1 ON 173 959udO_1 5.8973645461e-06 1 1 ON 174 960udO_2 3.1948793957e-06 1 1 ON 175 961udO_3 -8.0129545294e-06 1 1 ON 176 962udO_4 -3.0290643990e-06 1 1 ON 177 963udO_5 -6.9616482271e-07 1 1 ON 178 964udO_6 -5.1807697395e-06 1 1 ON 179 965udO_7 1.6150950101e-05 1 1 ON 180 966udO_8 1.7798370491e-05 1 1 ON 181 967udO_9 5.7387691849e-06 1 1 ON 182 968udO_10 -4.9392067225e-06 1 1 ON 183 969udO_11 -1.5803694010e-05 1 1 ON 184 970udO_12 -5.1801900082e-06 1 1 ON 185 971udO_13 5.9351757171e-06 1 1 ON 186 972udO_14 6.3955165807e-06 1 1 ON 187 973udO_15 -1.3851398651e-07 1 1 ON 188 974udO_16 -8.1095654147e-06 1 1 ON 189 975udO_17 1.1058040063e-05 1 1 ON 190 976udO_18 1.0645565993e-05 1 1 ON 191 977udO_19 7.3636293328e-07 1 1 ON 192 978udO_20 -2.0844527799e-06 1 1 ON 193 979udO_21 -3.0813879965e-06 1 1 ON 194 980udO_22 3.0684250206e-07 1 1 ON 195 981udO_23 1.1816621759e-06 1 1 ON 196 982udO_24 5.5630877455e-07 1 1 ON 197 983udO_25 -9.7936342445e-08 1 1 ON 198 984uuH_0 -8.0820701971e-07 1 1 ON 199 985uuH_1 1.7212676074e-05 1 1 ON 200 986uuH_2 1.8090755405e-05 1 1 ON 201 987uuH_3 3.5190051578e-06 1 1 ON 202 988uuH_4 -1.0657151774e-06 1 1 ON 203 989uuH_5 -1.6578673414e-06 1 1 ON 204 990uuH_6 3.9466017718e-05 1 1 ON 205 991uuH_7 -7.3464694118e-06 1 1 ON 206 992uuH_8 1.0277972993e-05 1 1 ON 207 993uuH_9 -2.9345197315e-05 1 1 ON 208 994uuH_10 6.0498119080e-06 1 1 ON 209 995uuH_11 -1.9700219337e-05 1 1 ON 210 996uuH_12 -5.0831385518e-07 1 1 ON 211 997uuH_13 -2.0472431036e-06 1 1 ON 212 998uuH_14 -5.2924134139e-07 1 1 ON 213 999uuH_15 1.0598323273e-07 1 1 ON 214 1000uuH_16 4.7716649595e-05 1 1 ON 215 1001uuH_17 -2.6995508123e-05 1 1 ON 216 1002uuH_18 2.3168160674e-05 1 1 ON 217 1003uuH_19 -2.0158077701e-06 1 1 ON 218 1004uuH_20 -8.4786454717e-06 1 1 ON 219 1005uuH_21 -2.4168064825e-06 1 1 ON 220 1006uuH_22 3.3340903736e-07 1 1 ON 221 1007uuH_23 2.4723881769e-06 1 1 ON 222 1008uuH_24 3.0057517480e-07 1 1 ON 223 1009uuH_25 -6.0708643072e-08 1 1 ON 224 1010udH_0 1.2212387041e-06 1 1 ON 225 1011udH_1 -8.4444230810e-06 1 1 ON 226 1012udH_2 2.3913659009e-06 1 1 ON 227 1013udH_3 2.0036292544e-06 1 1 ON 228 1014udH_4 -1.7596860295e-07 1 1 ON 229 1015udH_5 3.3316303785e-07 1 1 ON 230 1016udH_6 -1.9736659005e-05 1 1 ON 231 1017udH_7 1.7702292155e-05 1 1 ON 232 1018udH_8 9.4660503689e-06 1 1 ON 233 1019udH_9 1.1951837937e-05 1 1 ON 234 1020udH_10 4.6514757723e-06 1 1 ON 235 1021udH_11 -1.9277575594e-05 1 1 ON 236 1022udH_12 -1.4178241717e-06 1 1 ON 237 1023udH_13 -3.2989395475e-06 1 1 ON 238 1024udH_14 3.0140363491e-06 1 1 ON 239 1025udH_15 -1.5051419536e-07 1 1 ON 240 1026udH_16 -1.0992618436e-05 1 1 ON 241 1027udH_17 -6.9924515315e-06 1 1 ON 242 1028udH_18 1.8446659095e-05 1 1 ON 243 1029udH_19 -1.5199564983e-06 1 1 ON 244 1030udH_20 2.7397318003e-06 1 1 ON 245 1031udH_21 -3.4478538034e-06 1 1 ON 246 1032udH_22 5.0963867013e-07 1 1 ON 247 1033udH_23 -5.9736656782e-07 1 1 ON 248 1034udH_24 7.0943092117e-07 1 1 ON 249 1035udH_25 -1.3491903295e-07 1 1 ON 250 1036 </optVariables> 1037 Restore the number of walkers to 16, removing 234 walkers. 1038</opt> 1039</optimization-report> 1040 QMC Execution time = 1.6075557227e+02 secs 1041 Reusing QMCFixedSampleLinearOptimize 1042 Using QMCCostFunctionOMP::QMCCostFunctionOMP 1043 1044========================================================= 1045 Start QMCFixedSampleLinearOptimize 1046 File Root H2O.s001 append = no 1047========================================================= 1048 Skip QMCDriver::putQMCInfo 1049 Resetting Properties of the walkers 1 x 14 1050 1051========================================================= 1052 Start VMCSingleOMP 1053 File Root H2O.s001 append = no 1054========================================================= 1055Using existing walkers 1056 Resetting Properties of the walkers 1 x 14 1057 1058<vmc function="put"> 1059 qmc_counter=1 my_counter=1 1060 time step = 5.0000000000e-01 1061 blocks = 250 1062 steps = 1 1063 substeps = 20 1064 current = 0 1065 target samples = 1.2800000000e+05 1066 walkers/mpi = 16 1067 1068 stepsbetweensamples = 1 1069<parameter name="blocks" condition="int">250</parameter> 1070<parameter name="check_properties" condition="int">100</parameter> 1071<parameter name="checkproperties" condition="int">100</parameter> 1072<parameter name="current" condition="int">0</parameter> 1073<parameter name="dmcwalkersperthread" condition="real">2.5000000000e+02</parameter> 1074<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 1075<parameter name="record_configs" condition="int">0</parameter> 1076<parameter name="record_walkers" condition="int">1</parameter> 1077<parameter name="recordconfigs" condition="int">0</parameter> 1078<parameter name="recordwalkers" condition="int">1</parameter> 1079<parameter name="rewind" condition="int">0</parameter> 1080<parameter name="samples" condition="real">1.2800000000e+05</parameter> 1081<parameter name="samplesperthread" condition="real">2.5000000000e+02</parameter> 1082<parameter name="steps" condition="int">1</parameter> 1083<parameter name="stepsbetweensamples" condition="int">1</parameter> 1084<parameter name="store_configs" condition="int">0</parameter> 1085<parameter name="storeconfigs" condition="int">0</parameter> 1086<parameter name="sub_steps" condition="int">20</parameter> 1087<parameter name="substeps" condition="int">20</parameter> 1088<parameter name="tau" condition="au">5.0000000000e-01</parameter> 1089<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 1090<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 1091<parameter name="use_drift" condition="string">yes</parameter> 1092<parameter name="usedrift" condition="string">yes</parameter> 1093<parameter name="walkers" condition="int">16</parameter> 1094<parameter name="warmup_steps" condition="int">25</parameter> 1095<parameter name="warmupsteps" condition="int">25</parameter> 1096 DumpConfig==false Nothing (configurations, state) will be saved. 1097 Walker Samples are dumped every 1 steps. 1098</vmc> 1099 1100 TraceManager::put() 1 1101 traces requested : 1 1102 method allows traces : 0 1103 traces available : 0 1104 1105 EstimatorManager::add replace LocalEnergy estimator. 1106 1107 TraceManager::put() 1 1108 traces requested : 0 1109 method allows traces : 0 1110 traces available : 0 1111 1112 EstimatorManager::add replace LocalEnergy estimator. 1113<optimization-report> 1114<vmc stage="main" blocks="250"> 1115 Cannot make clones again. Use existing 16 clones 1116 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1117 Total Sample Size =128000 1118 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1119==================================================== 1120 SimpleFixedNodeBranch::finalize after a VMC block 1121 QMC counter = 1 1122 time step = 0.5 1123 reference energy = -17.2426 1124 reference variance = 0.489882 1125==================================================== 1126 Execution time = 2.0506023684e+01 1127</vmc> 1128<opt stage="setup"> 1129 <log> 1130 Reading configurations from h5FileRoot H2O.s001 1131 QMCCostFunctionOMP is created with 16 1132 Loading configuration from MCWalkerConfiguration::SampleStack 1133 number of walkers before load 16 1134 Using Nonlocal PP in Opt: NonLocalECP 1135 number of walkers after load: 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 1136Using buffers for temporary storage in QMCCostFunction. 1137 1138Memory usage: 1139Linear method (approx matrix usage: 4*N^2): 2.0160320000e+00 MB 1140Deriv,HDerivRecord: 2.4096000000e+01 MB 1141Buffer memory cost: MB/walker MB/total 1142Orbitals only: 2.4320000000e-03 9.7280000000e+00 1143Orbitals + dervs: 1.2160000000e-02 4.8640000000e+01 1144Inverse: 2.5600000000e-04 1.0240000000e+00 1145Determinants: 2.6928000000e-02 1.0771200000e+02 1146 VMC Eavg = -1.6735747725e+01 1147 VMC Evar = 1.7995097375e+00 1148 Total weights = 1.2800000000e+05 1149 Execution time = 4.0312032537e+00 1150 </log> 1151</opt> 1152<opt stage="main" walkers="128000"> 1153 <log> 1154Iteration: 1/1 1155od_largest 1.3442209792e+08 1156 stabilityBase -6.0000000000e+00 1157 stabilizerScale 4.9432990783e+00 1158 Using XS:-6.0000000000e+00 0 0 1159ERROR CostFunction-> Number of Effective Walkers is too small 3.8103405164e+01 1160ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 1161ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 1162ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 1163ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 1164ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 1165 Failed Step. Largest LM parameter change:1.4034277570e+02 1166ERROR Using XS:-1.0567009217e+00 1 0 1167ERROR CostFunction-> Number of Effective Walkers is too small 3.4999532136e+01 1168ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 1169ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 1170ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 1171ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 1172ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 1173 Failed Step. Largest LM parameter change:1.4228202226e+02 1174ERROR Using XS:3.8865981566e+00 2 0 1175 Good Step. Largest LM parameter change:1.1628496314e+00 1176 OldCost: -1.6357186470e+01 NewCost: -1.6379640155e+01 Delta Cost:-2.2453685295e-02 1177 Current ene: -1.7252598395e+01 1178 Current var: 2.0656640103e-01 1179 Current ene_urw: -1.7249530981e+01 1180 Current var_urw: 3.6431804347e-01 1181Setting new Parameters 1182ERROR Execution time = 8.8028173390e+01 1183 </log> 1184 <optVariables href="H2O.s001.opt.xml"> 1185CSFcoeff_1 -4.1974705785e-02 3 1 ON 0 1186CSFcoeff_2 3.7046920294e-02 3 1 ON 1 1187CSFcoeff_3 -2.6527886509e-02 3 1 ON 2 1188CSFcoeff_4 2.7256141534e-02 3 1 ON 3 1189CSFcoeff_5 -2.5065859822e-02 3 1 ON 4 1190CSFcoeff_6 -2.6834563459e-02 3 1 ON 5 1191CSFcoeff_7 1.7806144574e-02 3 1 ON 6 1192CSFcoeff_8 1.9008897819e-02 3 1 ON 7 1193CSFcoeff_9 -2.2895142977e-02 3 1 ON 8 1194CSFcoeff_10 -2.2027188103e-02 3 1 ON 9 1195CSFcoeff_11 -1.7302806094e-02 3 1 ON 10 1196CSFcoeff_12 1.8422071867e-02 3 1 ON 11 1197CSFcoeff_13 2.8219815460e-02 3 1 ON 12 1198CSFcoeff_14 -2.0011435765e-02 3 1 ON 13 1199CSFcoeff_15 -1.9562689693e-02 3 1 ON 14 1200CSFcoeff_16 -1.8507141441e-02 3 1 ON 15 1201CSFcoeff_17 1.7265212209e-02 3 1 ON 16 1202CSFcoeff_18 -1.8234753214e-02 3 1 ON 17 1203CSFcoeff_19 -2.2812906626e-02 3 1 ON 18 1204CSFcoeff_20 -1.4635566849e-02 3 1 ON 19 1205CSFcoeff_21 1.8383031234e-02 3 1 ON 20 1206CSFcoeff_22 -1.9486722310e-02 3 1 ON 21 1207CSFcoeff_23 1.6771823016e-02 3 1 ON 22 1208CSFcoeff_24 -1.7633775680e-02 3 1 ON 23 1209CSFcoeff_25 1.4048343096e-02 3 1 ON 24 1210CSFcoeff_26 7.1863918741e-03 3 1 ON 25 1211CSFcoeff_27 -1.4296903409e-02 3 1 ON 26 1212CSFcoeff_28 6.9861265702e-03 3 1 ON 27 1213CSFcoeff_29 -1.6577658487e-02 3 1 ON 28 1214CSFcoeff_30 1.5278341106e-02 3 1 ON 29 1215CSFcoeff_31 -1.3735953726e-02 3 1 ON 30 1216CSFcoeff_32 -9.6377929149e-03 3 1 ON 31 1217CSFcoeff_33 1.1477432384e-02 3 1 ON 32 1218CSFcoeff_34 -1.1433301368e-02 3 1 ON 33 1219CSFcoeff_35 1.2030029332e-02 3 1 ON 34 1220CSFcoeff_36 -1.0090727493e-02 3 1 ON 35 1221CSFcoeff_37 1.2896807430e-02 3 1 ON 36 1222CSFcoeff_38 -9.9317685594e-03 3 1 ON 37 1223CSFcoeff_39 1.0540845891e-02 3 1 ON 38 1224CSFcoeff_40 -1.1812277293e-02 3 1 ON 39 1225CSFcoeff_41 8.6125217062e-03 3 1 ON 40 1226CSFcoeff_42 -5.9646212337e-03 3 1 ON 41 1227CSFcoeff_43 1.2145459999e-02 3 1 ON 42 1228CSFcoeff_44 -9.9854019346e-03 3 1 ON 43 1229CSFcoeff_45 -1.6545016000e-02 3 1 ON 44 1230CSFcoeff_46 -7.3626083351e-03 3 1 ON 45 1231CSFcoeff_47 1.1080826036e-02 3 1 ON 46 1232CSFcoeff_48 -8.9034522201e-03 3 1 ON 47 1233CSFcoeff_49 1.0187505725e-02 3 1 ON 48 1234CSFcoeff_50 -6.2909463914e-03 3 1 ON 49 1235CSFcoeff_51 -4.6460429515e-03 3 1 ON 50 1236CSFcoeff_52 -7.2612901882e-03 3 1 ON 51 1237CSFcoeff_53 -5.2655558456e-03 3 1 ON 52 1238CSFcoeff_54 -7.6576104348e-03 3 1 ON 53 1239CSFcoeff_55 5.1417989537e-03 3 1 ON 54 1240CSFcoeff_56 4.9855223528e-03 3 1 ON 55 1241CSFcoeff_57 -8.5692036610e-03 3 1 ON 56 1242CSFcoeff_58 -7.1689076476e-03 3 1 ON 57 1243CSFcoeff_59 9.2038123573e-03 3 1 ON 58 1244CSFcoeff_60 -5.4529095122e-03 3 1 ON 59 1245CSFcoeff_61 8.9076761737e-03 3 1 ON 60 1246CSFcoeff_62 -6.2899078365e-03 3 1 ON 61 1247CSFcoeff_63 4.6649647942e-03 3 1 ON 62 1248CSFcoeff_64 9.5746401144e-03 3 1 ON 63 1249CSFcoeff_65 -7.0683796942e-03 3 1 ON 64 1250CSFcoeff_66 -6.0646836105e-03 3 1 ON 65 1251CSFcoeff_67 5.5296646187e-03 3 1 ON 66 1252CSFcoeff_68 -6.2010486136e-03 3 1 ON 67 1253CSFcoeff_69 -6.7277534086e-03 3 1 ON 68 1254CSFcoeff_70 -8.4984681877e-03 3 1 ON 69 1255CSFcoeff_71 4.4707241832e-03 3 1 ON 70 1256CSFcoeff_72 -5.5341487340e-03 3 1 ON 71 1257CSFcoeff_73 -6.2501819511e-03 3 1 ON 72 1258CSFcoeff_74 6.1546694681e-03 3 1 ON 73 1259CSFcoeff_75 -4.3825739904e-03 3 1 ON 74 1260CSFcoeff_76 -8.2881221017e-03 3 1 ON 75 1261CSFcoeff_77 6.7542008453e-03 3 1 ON 76 1262CSFcoeff_78 1.2623406048e-02 3 1 ON 77 1263CSFcoeff_79 5.4046133460e-03 3 1 ON 78 1264CSFcoeff_80 -5.9494927536e-03 3 1 ON 79 1265CSFcoeff_81 -4.5887642620e-03 3 1 ON 80 1266CSFcoeff_82 -5.5951416559e-03 3 1 ON 81 1267CSFcoeff_83 5.8765948969e-03 3 1 ON 82 1268CSFcoeff_84 3.1359564217e-03 3 1 ON 83 1269CSFcoeff_85 8.0136259753e-03 3 1 ON 84 1270CSFcoeff_86 5.6229934567e-03 3 1 ON 85 1271CSFcoeff_87 6.6578531106e-03 3 1 ON 86 1272CSFcoeff_88 -6.5974801815e-03 3 1 ON 87 1273CSFcoeff_89 4.3439485287e-03 3 1 ON 88 1274CSFcoeff_90 -4.1405457877e-03 3 1 ON 89 1275CSFcoeff_91 6.6786226245e-03 3 1 ON 90 1276CSFcoeff_92 3.5128916682e-03 3 1 ON 91 1277CSFcoeff_93 3.3790701658e-03 3 1 ON 92 1278CSFcoeff_94 7.1653177838e-03 3 1 ON 93 1279CSFcoeff_95 -6.7383355666e-03 3 1 ON 94 1280CSFcoeff_96 -3.5984994888e-03 3 1 ON 95 1281CSFcoeff_97 2.3675417786e-03 3 1 ON 96 1282CSFcoeff_98 -3.6794378483e-03 3 1 ON 97 1283CSFcoeff_99 7.2368001991e-03 3 1 ON 98 1284CSFcoeff_100 8.5879222449e-03 3 1 ON 99 1285CSFcoeff_101 -7.6370833219e-03 3 1 ON 100 1286CSFcoeff_102 3.5879354663e-03 3 1 ON 101 1287CSFcoeff_103 3.5510816104e-03 3 1 ON 102 1288CSFcoeff_104 -4.6059243426e-03 3 1 ON 103 1289CSFcoeff_105 -1.9563689030e-03 3 1 ON 104 1290CSFcoeff_106 -3.2683272089e-03 3 1 ON 105 1291CSFcoeff_107 7.0503569257e-03 3 1 ON 106 1292uu_0 3.0948809732e-01 1 1 ON 107 1293uu_1 2.1074793111e-01 1 1 ON 108 1294uu_2 1.3143120887e-01 1 1 ON 109 1295uu_3 1.1276455420e-01 1 1 ON 110 1296uu_4 9.4680027078e-02 1 1 ON 111 1297uu_5 8.1613008460e-02 1 1 ON 112 1298uu_6 8.0442844235e-02 1 1 ON 113 1299uu_7 6.8504908672e-02 1 1 ON 114 1300uu_8 4.7702636215e-02 1 1 ON 115 1301uu_9 4.4376807176e-02 1 1 ON 116 1302ud_0 4.7877520537e-01 1 1 ON 117 1303ud_1 2.2503366374e-01 1 1 ON 118 1304ud_2 1.1349580088e-01 1 1 ON 119 1305ud_3 9.5969211943e-02 1 1 ON 120 1306ud_4 7.6839843245e-02 1 1 ON 121 1307ud_5 6.9829894643e-02 1 1 ON 122 1308ud_6 6.3343980157e-02 1 1 ON 123 1309ud_7 5.1038531329e-02 1 1 ON 124 1310ud_8 4.1431872645e-02 1 1 ON 125 1311ud_9 3.1640052127e-02 1 1 ON 126 1312eO_0 -1.8368914161e+00 1 1 ON 127 1313eO_1 -1.6167804969e+00 1 1 ON 128 1314eO_2 -1.1011221876e+00 1 1 ON 129 1315eO_3 -6.8874778519e-01 1 1 ON 130 1316eO_4 -4.5135887356e-01 1 1 ON 131 1317eO_5 -3.2077137562e-01 1 1 ON 132 1318eO_6 -2.6703640654e-01 1 1 ON 133 1319eO_7 -2.7426848748e-01 1 1 ON 134 1320eO_8 -1.8385145107e-01 1 1 ON 135 1321eO_9 1.1948802783e-01 1 1 ON 136 1322eH_0 -7.5462578938e-02 1 1 ON 137 1323eH_1 -7.2364612666e-02 1 1 ON 138 1324eH_2 -6.9676090710e-02 1 1 ON 139 1325eH_3 -1.8334423306e-02 1 1 ON 140 1326eH_4 2.9207332677e-02 1 1 ON 141 1327eH_5 4.6048972254e-02 1 1 ON 142 1328eH_6 3.2293523832e-02 1 1 ON 143 1329eH_7 5.2311479973e-02 1 1 ON 144 1330eH_8 5.9416101210e-02 1 1 ON 145 1331eH_9 1.6107833904e-01 1 1 ON 146 1332uuO_0 1.5103687875e-05 1 1 ON 147 1333uuO_1 1.0870434838e-05 1 1 ON 148 1334uuO_2 -2.2271818360e-05 1 1 ON 149 1335uuO_3 -2.5869504306e-05 1 1 ON 150 1336uuO_4 -4.3167904377e-06 1 1 ON 151 1337uuO_5 3.0021712692e-06 1 1 ON 152 1338uuO_6 -7.9146505628e-06 1 1 ON 153 1339uuO_7 -2.6381919391e-05 1 1 ON 154 1340uuO_8 -6.1908403417e-06 1 1 ON 155 1341uuO_9 -1.8419238136e-06 1 1 ON 156 1342uuO_10 -2.5626612880e-05 1 1 ON 157 1343uuO_11 3.9914339518e-05 1 1 ON 158 1344uuO_12 -4.5237282043e-06 1 1 ON 159 1345uuO_13 3.2606436355e-05 1 1 ON 160 1346uuO_14 2.2570280147e-06 1 1 ON 161 1347uuO_15 2.5055060077e-07 1 1 ON 162 1348uuO_16 -5.1744429925e-06 1 1 ON 163 1349uuO_17 5.2413230782e-05 1 1 ON 164 1350uuO_18 -4.2104162955e-05 1 1 ON 165 1351uuO_19 6.5904402630e-06 1 1 ON 166 1352uuO_20 -1.3155003144e-05 1 1 ON 167 1353uuO_21 5.1526859479e-06 1 1 ON 168 1354uuO_22 -1.0686496642e-06 1 1 ON 169 1355uuO_23 4.6538144696e-06 1 1 ON 170 1356uuO_24 -1.2159278471e-06 1 1 ON 171 1357uuO_25 2.3981471842e-07 1 1 ON 172 1358udO_0 -6.0542676709e-08 1 1 ON 173 1359udO_1 2.7328792866e-05 1 1 ON 174 1360udO_2 1.5267163465e-05 1 1 ON 175 1361udO_3 -9.0775039312e-06 1 1 ON 176 1362udO_4 -3.7623533969e-06 1 1 ON 177 1363udO_5 1.9236242662e-07 1 1 ON 178 1364udO_6 6.0924484170e-05 1 1 ON 179 1365udO_7 -3.8815809385e-05 1 1 ON 180 1366udO_8 4.5771998024e-06 1 1 ON 181 1367udO_9 -3.7288404715e-05 1 1 ON 182 1368udO_10 -8.2623709627e-06 1 1 ON 183 1369udO_11 1.2797067826e-05 1 1 ON 184 1370udO_12 -2.8278833168e-06 1 1 ON 185 1371udO_13 1.0378581335e-05 1 1 ON 186 1372udO_14 -2.0654424619e-06 1 1 ON 187 1373udO_15 5.0943801584e-07 1 1 ON 188 1374udO_16 5.8718536427e-05 1 1 ON 189 1375udO_17 -1.0749072401e-06 1 1 ON 190 1376udO_18 -1.3630362334e-05 1 1 ON 191 1377udO_19 3.6956984304e-06 1 1 ON 192 1378udO_20 -1.5723651559e-05 1 1 ON 193 1379udO_21 3.7412806358e-06 1 1 ON 194 1380udO_22 -9.1311526189e-07 1 1 ON 195 1381udO_23 4.8965223481e-06 1 1 ON 196 1382udO_24 -1.1681375815e-06 1 1 ON 197 1383udO_25 2.5336093892e-07 1 1 ON 198 1384uuH_0 4.1598984461e-06 1 1 ON 199 1385uuH_1 1.8969181804e-05 1 1 ON 200 1386uuH_2 6.3644401429e-06 1 1 ON 201 1387uuH_3 -7.8217562601e-06 1 1 ON 202 1388uuH_4 -2.3415330519e-06 1 1 ON 203 1389uuH_5 -1.2362312443e-06 1 1 ON 204 1390uuH_6 2.3778959891e-05 1 1 ON 205 1391uuH_7 -8.7980715930e-06 1 1 ON 206 1392uuH_8 6.2781270000e-06 1 1 ON 207 1393uuH_9 -2.1294541932e-05 1 1 ON 208 1394uuH_10 -4.3396662476e-06 1 1 ON 209 1395uuH_11 -2.5905408084e-06 1 1 ON 210 1396uuH_12 -1.7008348199e-06 1 1 ON 211 1397uuH_13 1.0155653900e-05 1 1 ON 212 1398uuH_14 5.2865000512e-07 1 1 ON 213 1399uuH_15 1.2830428401e-07 1 1 ON 214 1400uuH_16 2.8064080723e-05 1 1 ON 215 1401uuH_17 -6.6679525707e-07 1 1 ON 216 1402uuH_18 2.3902061577e-06 1 1 ON 217 1403uuH_19 5.9286003472e-07 1 1 ON 218 1404uuH_20 -9.0678270908e-06 1 1 ON 219 1405uuH_21 1.6755986147e-07 1 1 ON 220 1406uuH_22 -1.2191164673e-07 1 1 ON 221 1407uuH_23 2.5578427696e-06 1 1 ON 222 1408uuH_24 -2.5619532654e-07 1 1 ON 223 1409uuH_25 4.7321258278e-08 1 1 ON 224 1410udH_0 5.0243675077e-08 1 1 ON 225 1411udH_1 -4.1823221935e-06 1 1 ON 226 1412udH_2 3.0559696987e-07 1 1 ON 227 1413udH_3 -1.9930623692e-06 1 1 ON 228 1414udH_4 -1.6163253788e-06 1 1 ON 229 1415udH_5 2.7180033232e-07 1 1 ON 230 1416udH_6 -3.2698102820e-06 1 1 ON 231 1417udH_7 -4.8876081675e-06 1 1 ON 232 1418udH_8 -5.3253762625e-07 1 1 ON 233 1419udH_9 3.2821411222e-06 1 1 ON 234 1420udH_10 -2.8150034886e-06 1 1 ON 235 1421udH_11 4.9247472672e-06 1 1 ON 236 1422udH_12 -8.3365097201e-07 1 1 ON 237 1423udH_13 2.6815760069e-06 1 1 ON 238 1424udH_14 -3.8887348997e-07 1 1 ON 239 1425udH_15 1.4468979679e-07 1 1 ON 240 1426udH_16 1.4339279097e-06 1 1 ON 241 1427udH_17 2.2521030602e-06 1 1 ON 242 1428udH_18 -5.3831352039e-06 1 1 ON 243 1429udH_19 1.2067416923e-06 1 1 ON 244 1430udH_20 -1.9351301882e-06 1 1 ON 245 1431udH_21 1.2021613719e-06 1 1 ON 246 1432udH_22 -2.8472275366e-07 1 1 ON 247 1433udH_23 7.2777079264e-07 1 1 ON 248 1434udH_24 -3.4385359533e-07 1 1 ON 249 1435udH_25 7.5860323945e-08 1 1 ON 250 1436 </optVariables> 1437 Restore the number of walkers to 16, removing 234 walkers. 1438</opt> 1439</optimization-report> 1440 QMC Execution time = 8.8328907910e+01 secs 1441 Reusing QMCFixedSampleLinearOptimize 1442 Using QMCCostFunctionOMP::QMCCostFunctionOMP 1443 1444========================================================= 1445 Start QMCFixedSampleLinearOptimize 1446 File Root H2O.s002 append = no 1447========================================================= 1448 Skip QMCDriver::putQMCInfo 1449 Resetting Properties of the walkers 1 x 14 1450 1451========================================================= 1452 Start VMCSingleOMP 1453 File Root H2O.s002 append = no 1454========================================================= 1455Using existing walkers 1456 Resetting Properties of the walkers 1 x 14 1457 1458<vmc function="put"> 1459 qmc_counter=2 my_counter=2 1460 time step = 5.0000000000e-01 1461 blocks = 250 1462 steps = 1 1463 substeps = 20 1464 current = 0 1465 target samples = 1.2800000000e+05 1466 walkers/mpi = 16 1467 1468 stepsbetweensamples = 1 1469<parameter name="blocks" condition="int">250</parameter> 1470<parameter name="check_properties" condition="int">100</parameter> 1471<parameter name="checkproperties" condition="int">100</parameter> 1472<parameter name="current" condition="int">0</parameter> 1473<parameter name="dmcwalkersperthread" condition="real">2.5000000000e+02</parameter> 1474<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 1475<parameter name="record_configs" condition="int">0</parameter> 1476<parameter name="record_walkers" condition="int">1</parameter> 1477<parameter name="recordconfigs" condition="int">0</parameter> 1478<parameter name="recordwalkers" condition="int">1</parameter> 1479<parameter name="rewind" condition="int">0</parameter> 1480<parameter name="samples" condition="real">1.2800000000e+05</parameter> 1481<parameter name="samplesperthread" condition="real">2.5000000000e+02</parameter> 1482<parameter name="steps" condition="int">1</parameter> 1483<parameter name="stepsbetweensamples" condition="int">1</parameter> 1484<parameter name="store_configs" condition="int">0</parameter> 1485<parameter name="storeconfigs" condition="int">0</parameter> 1486<parameter name="sub_steps" condition="int">20</parameter> 1487<parameter name="substeps" condition="int">20</parameter> 1488<parameter name="tau" condition="au">5.0000000000e-01</parameter> 1489<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 1490<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 1491<parameter name="use_drift" condition="string">yes</parameter> 1492<parameter name="usedrift" condition="string">yes</parameter> 1493<parameter name="walkers" condition="int">16</parameter> 1494<parameter name="warmup_steps" condition="int">25</parameter> 1495<parameter name="warmupsteps" condition="int">25</parameter> 1496 DumpConfig==false Nothing (configurations, state) will be saved. 1497 Walker Samples are dumped every 1 steps. 1498</vmc> 1499 1500 TraceManager::put() 1 1501 traces requested : 1 1502 method allows traces : 0 1503 traces available : 0 1504 1505 EstimatorManager::add replace LocalEnergy estimator. 1506 1507 TraceManager::put() 1 1508 traces requested : 0 1509 method allows traces : 0 1510 traces available : 0 1511 1512 EstimatorManager::add replace LocalEnergy estimator. 1513<optimization-report> 1514<vmc stage="main" blocks="250"> 1515 Cannot make clones again. Use existing 16 clones 1516 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1517 Total Sample Size =128000 1518 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1519==================================================== 1520 SimpleFixedNodeBranch::finalize after a VMC block 1521 QMC counter = 2 1522 time step = 0.5 1523 reference energy = -17.2608 1524 reference variance = 0.467671 1525==================================================== 1526 Execution time = 2.0339680350e+01 1527</vmc> 1528<opt stage="setup"> 1529 <log> 1530 Reading configurations from h5FileRoot H2O.s002 1531 QMCCostFunctionOMP is created with 16 1532 Loading configuration from MCWalkerConfiguration::SampleStack 1533 number of walkers before load 16 1534 Using Nonlocal PP in Opt: NonLocalECP 1535 number of walkers after load: 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 1536Using buffers for temporary storage in QMCCostFunction. 1537 1538Memory usage: 1539Linear method (approx matrix usage: 4*N^2): 2.0160320000e+00 MB 1540Deriv,HDerivRecord: 2.4096000000e+01 MB 1541Buffer memory cost: MB/walker MB/total 1542Orbitals only: 2.4320000000e-03 9.7280000000e+00 1543Orbitals + dervs: 1.2160000000e-02 4.8640000000e+01 1544Inverse: 2.5600000000e-04 1.0240000000e+00 1545Determinants: 2.6928000000e-02 1.0771200000e+02 1546 VMC Eavg = -1.4913171140e+01 1547 VMC Evar = 3.2248546833e+01 1548 Total weights = 1.2800000000e+05 1549 Execution time = 4.0282411312e+00 1550 </log> 1551</opt> 1552<opt stage="main" walkers="128000"> 1553 <log> 1554Iteration: 1/1 1555od_largest 4.9490864501e+07 1556 stabilityBase -6.0000000000e+00 1557 stabilizerScale 4.9432990783e+00 1558 Using XS:-6.0000000000e+00 0 0 1559ERROR CostFunction-> Number of Effective Walkers is too small 1.4183567226e+01 1560ERROR CostFunction-> Number of Effective Walkers is too small 1.5912846805e+00 1561ERROR CostFunction-> Number of Effective Walkers is too small 1.0171967690e+00 1562ERROR CostFunction-> Number of Effective Walkers is too small 1.0032091325e+00 1563ERROR CostFunction-> Number of Effective Walkers is too small 1.0007492184e+00 1564ERROR CostFunction-> Number of Effective Walkers is too small 1.0003201904e+00 1565 Failed Step. Largest LM parameter change:5.2983320018e+01 1566ERROR Using XS:-1.0567009217e+00 1 0 1567ERROR CostFunction-> Number of Effective Walkers is too small 8.3727885340e+00 1568ERROR CostFunction-> Number of Effective Walkers is too small 1.3597895302e+00 1569ERROR CostFunction-> Number of Effective Walkers is too small 2.0012824639e+00 1570ERROR CostFunction-> Number of Effective Walkers is too small 1.7630246956e+00 1571ERROR CostFunction-> Number of Effective Walkers is too small 1.3481186735e+00 1572ERROR CostFunction-> Number of Effective Walkers is too small 1.1305900727e+00 1573 Failed Step. Largest LM parameter change:5.5812319583e+01 1574ERROR Using XS:3.8865981566e+00 2 0 1575 Good Step. Largest LM parameter change:5.6215148393e-01 1576 OldCost: -1.6378706409e+01 NewCost: -1.6383631753e+01 Delta Cost:-4.9253437280e-03 1577 Current ene: -1.7254847816e+01 1578 Current var: 1.6947344256e-01 1579 Current ene_urw: -1.7253266026e+01 1580 Current var_urw: 1.7129587989e-01 1581Setting new Parameters 1582ERROR Execution time = 8.7914453281e+01 1583 </log> 1584 <optVariables href="H2O.s002.opt.xml"> 1585CSFcoeff_1 -3.7942630402e-02 3 1 ON 0 1586CSFcoeff_2 3.2737340467e-02 3 1 ON 1 1587CSFcoeff_3 -2.2093393202e-02 3 1 ON 2 1588CSFcoeff_4 2.5310859343e-02 3 1 ON 3 1589CSFcoeff_5 -2.1863196560e-02 3 1 ON 4 1590CSFcoeff_6 -2.3566525729e-02 3 1 ON 5 1591CSFcoeff_7 1.4377102114e-02 3 1 ON 6 1592CSFcoeff_8 1.5797074495e-02 3 1 ON 7 1593CSFcoeff_9 -2.0162650972e-02 3 1 ON 8 1594CSFcoeff_10 -1.9279646001e-02 3 1 ON 9 1595CSFcoeff_11 -1.4231884636e-02 3 1 ON 10 1596CSFcoeff_12 1.5837489390e-02 3 1 ON 11 1597CSFcoeff_13 2.8964208773e-02 3 1 ON 12 1598CSFcoeff_14 -1.7773759462e-02 3 1 ON 13 1599CSFcoeff_15 -1.7734837964e-02 3 1 ON 14 1600CSFcoeff_16 -1.6555299182e-02 3 1 ON 15 1601CSFcoeff_17 1.3802377131e-02 3 1 ON 16 1602CSFcoeff_18 -1.6034219737e-02 3 1 ON 17 1603CSFcoeff_19 -2.0176745117e-02 3 1 ON 18 1604CSFcoeff_20 -1.1097888114e-02 3 1 ON 19 1605CSFcoeff_21 1.5618969516e-02 3 1 ON 20 1606CSFcoeff_22 -1.7971802547e-02 3 1 ON 21 1607CSFcoeff_23 1.4768091134e-02 3 1 ON 22 1608CSFcoeff_24 -1.4610394627e-02 3 1 ON 23 1609CSFcoeff_25 1.1207753029e-02 3 1 ON 24 1610CSFcoeff_26 5.2529968910e-03 3 1 ON 25 1611CSFcoeff_27 -1.1231740127e-02 3 1 ON 26 1612CSFcoeff_28 1.8991306251e-03 3 1 ON 27 1613CSFcoeff_29 -1.4698810859e-02 3 1 ON 28 1614CSFcoeff_30 1.3935259281e-02 3 1 ON 29 1615CSFcoeff_31 -1.0501735465e-02 3 1 ON 30 1616CSFcoeff_32 -7.7141978665e-03 3 1 ON 31 1617CSFcoeff_33 1.0906883697e-02 3 1 ON 32 1618CSFcoeff_34 -1.0918427619e-02 3 1 ON 33 1619CSFcoeff_35 1.0615388496e-02 3 1 ON 34 1620CSFcoeff_36 -8.0217014497e-03 3 1 ON 35 1621CSFcoeff_37 1.1683145454e-02 3 1 ON 36 1622CSFcoeff_38 -8.3144552783e-03 3 1 ON 37 1623CSFcoeff_39 8.1821603463e-03 3 1 ON 38 1624CSFcoeff_40 -1.1007890115e-02 3 1 ON 39 1625CSFcoeff_41 6.7812070345e-03 3 1 ON 40 1626CSFcoeff_42 -4.6352500841e-03 3 1 ON 41 1627CSFcoeff_43 1.0917870539e-02 3 1 ON 42 1628CSFcoeff_44 -8.2761372530e-03 3 1 ON 43 1629CSFcoeff_45 -1.5028287579e-02 3 1 ON 44 1630CSFcoeff_46 -6.1243588046e-03 3 1 ON 45 1631CSFcoeff_47 1.0789628772e-02 3 1 ON 46 1632CSFcoeff_48 -9.3953794721e-03 3 1 ON 47 1633CSFcoeff_49 8.2410638888e-03 3 1 ON 48 1634CSFcoeff_50 -4.0429870468e-03 3 1 ON 49 1635CSFcoeff_51 -1.7573162419e-03 3 1 ON 50 1636CSFcoeff_52 -5.1874159510e-03 3 1 ON 51 1637CSFcoeff_53 -3.7955504801e-03 3 1 ON 52 1638CSFcoeff_54 -4.8721002202e-03 3 1 ON 53 1639CSFcoeff_55 4.3262023933e-03 3 1 ON 54 1640CSFcoeff_56 3.7274537730e-03 3 1 ON 55 1641CSFcoeff_57 -8.6990345975e-03 3 1 ON 56 1642CSFcoeff_58 -6.3141058966e-03 3 1 ON 57 1643CSFcoeff_59 1.0275833237e-02 3 1 ON 58 1644CSFcoeff_60 -3.9971487585e-03 3 1 ON 59 1645CSFcoeff_61 8.0261718277e-03 3 1 ON 60 1646CSFcoeff_62 -5.4390411189e-03 3 1 ON 61 1647CSFcoeff_63 3.4614967831e-03 3 1 ON 62 1648CSFcoeff_64 8.7765015484e-03 3 1 ON 63 1649CSFcoeff_65 -5.4259159440e-03 3 1 ON 64 1650CSFcoeff_66 -6.3792754559e-03 3 1 ON 65 1651CSFcoeff_67 5.0107275149e-03 3 1 ON 66 1652CSFcoeff_68 -4.8512571857e-03 3 1 ON 67 1653CSFcoeff_69 -4.1051421778e-03 3 1 ON 68 1654CSFcoeff_70 -6.9333367259e-03 3 1 ON 69 1655CSFcoeff_71 3.3735900950e-03 3 1 ON 70 1656CSFcoeff_72 -5.3314375667e-03 3 1 ON 71 1657CSFcoeff_73 -4.3194407894e-03 3 1 ON 72 1658CSFcoeff_74 5.0102282347e-03 3 1 ON 73 1659CSFcoeff_75 -3.2066287348e-03 3 1 ON 74 1660CSFcoeff_76 -6.1920935248e-03 3 1 ON 75 1661CSFcoeff_77 6.3902413668e-03 3 1 ON 76 1662CSFcoeff_78 1.2221477599e-02 3 1 ON 77 1663CSFcoeff_79 4.6509092519e-03 3 1 ON 78 1664CSFcoeff_80 -4.6285470141e-03 3 1 ON 79 1665CSFcoeff_81 -3.1421589052e-03 3 1 ON 80 1666CSFcoeff_82 -3.7126219555e-03 3 1 ON 81 1667CSFcoeff_83 4.6930506308e-03 3 1 ON 82 1668CSFcoeff_84 2.3757447890e-03 3 1 ON 83 1669CSFcoeff_85 7.9759514435e-03 3 1 ON 84 1670CSFcoeff_86 3.5637757486e-03 3 1 ON 85 1671CSFcoeff_87 5.2925578472e-03 3 1 ON 86 1672CSFcoeff_88 -3.8679033719e-03 3 1 ON 87 1673CSFcoeff_89 2.8706522261e-03 3 1 ON 88 1674CSFcoeff_90 -2.8284085125e-03 3 1 ON 89 1675CSFcoeff_91 6.0799609543e-03 3 1 ON 90 1676CSFcoeff_92 3.4585379218e-03 3 1 ON 91 1677CSFcoeff_93 3.0670611911e-03 3 1 ON 92 1678CSFcoeff_94 6.2880745830e-03 3 1 ON 93 1679CSFcoeff_95 -6.6302679868e-03 3 1 ON 94 1680CSFcoeff_96 -3.3937685851e-03 3 1 ON 95 1681CSFcoeff_97 6.4002105116e-04 3 1 ON 96 1682CSFcoeff_98 -2.6669909699e-03 3 1 ON 97 1683CSFcoeff_99 6.0587038729e-03 3 1 ON 98 1684CSFcoeff_100 9.1504315403e-03 3 1 ON 99 1685CSFcoeff_101 -7.3782453634e-03 3 1 ON 100 1686CSFcoeff_102 1.6458854953e-03 3 1 ON 101 1687CSFcoeff_103 7.7902486922e-04 3 1 ON 102 1688CSFcoeff_104 -4.5662203259e-03 3 1 ON 103 1689CSFcoeff_105 -5.3054514574e-04 3 1 ON 104 1690CSFcoeff_106 -1.4595846630e-03 3 1 ON 105 1691CSFcoeff_107 7.3593015149e-03 3 1 ON 106 1692uu_0 3.9290580776e-01 1 1 ON 107 1693uu_1 2.3450727157e-01 1 1 ON 108 1694uu_2 1.6498464133e-01 1 1 ON 109 1695uu_3 1.3406404999e-01 1 1 ON 110 1696uu_4 1.1558868068e-01 1 1 ON 111 1697uu_5 9.9167201405e-02 1 1 ON 112 1698uu_6 8.9030451677e-02 1 1 ON 113 1699uu_7 7.8110664058e-02 1 1 ON 114 1700uu_8 5.8156087488e-02 1 1 ON 115 1701uu_9 4.1896992815e-02 1 1 ON 116 1702ud_0 5.5699667076e-01 1 1 ON 117 1703ud_1 2.7119168139e-01 1 1 ON 118 1704ud_2 1.5331426215e-01 1 1 ON 119 1705ud_3 1.2276301184e-01 1 1 ON 120 1706ud_4 1.1202153030e-01 1 1 ON 121 1707ud_5 9.8175995921e-02 1 1 ON 122 1708ud_6 8.8504001128e-02 1 1 ON 123 1709ud_7 6.7979036379e-02 1 1 ON 124 1710ud_8 6.3023655712e-02 1 1 ON 125 1711ud_9 3.9071554586e-02 1 1 ON 126 1712eO_0 -2.3990429001e+00 1 1 ON 127 1713eO_1 -2.1266114852e+00 1 1 ON 128 1714eO_2 -1.5487395547e+00 1 1 ON 129 1715eO_3 -1.0124177086e+00 1 1 ON 130 1716eO_4 -6.2530545592e-01 1 1 ON 131 1717eO_5 -4.2203540978e-01 1 1 ON 132 1718eO_6 -3.8185292691e-01 1 1 ON 133 1719eO_7 -3.3602809051e-01 1 1 ON 134 1720eO_8 -3.0467682985e-01 1 1 ON 135 1721eO_9 8.9452425911e-02 1 1 ON 136 1722eH_0 -1.6551841818e-01 1 1 ON 137 1723eH_1 -1.6887484235e-01 1 1 ON 138 1724eH_2 -1.7074453320e-01 1 1 ON 139 1725eH_3 -1.1356896579e-01 1 1 ON 140 1726eH_4 -5.9383232658e-02 1 1 ON 141 1727eH_5 -3.6500787885e-02 1 1 ON 142 1728eH_6 -5.3121387935e-02 1 1 ON 143 1729eH_7 -3.2611243700e-02 1 1 ON 144 1730eH_8 -6.2485298576e-03 1 1 ON 145 1731eH_9 8.5791029809e-02 1 1 ON 146 1732uuO_0 7.1105333885e-06 1 1 ON 147 1733uuO_1 8.9547759687e-08 1 1 ON 148 1734uuO_2 -2.2821860666e-06 1 1 ON 149 1735uuO_3 -4.3831822040e-06 1 1 ON 150 1736uuO_4 -1.0250659805e-06 1 1 ON 151 1737uuO_5 4.5042230028e-06 1 1 ON 152 1738uuO_6 -5.9088877262e-06 1 1 ON 153 1739uuO_7 7.5018231180e-06 1 1 ON 154 1740uuO_8 4.7801943357e-06 1 1 ON 155 1741uuO_9 -4.2934949830e-06 1 1 ON 156 1742uuO_10 -3.0949306446e-06 1 1 ON 157 1743uuO_11 -1.0114255609e-05 1 1 ON 158 1744uuO_12 -4.2840376414e-07 1 1 ON 159 1745uuO_13 4.0392101655e-06 1 1 ON 160 1746uuO_14 8.7268689117e-07 1 1 ON 161 1747uuO_15 -3.2264154192e-08 1 1 ON 162 1748uuO_16 2.3831681646e-05 1 1 ON 163 1749uuO_17 -6.7376582795e-06 1 1 ON 164 1750uuO_18 1.2835353225e-05 1 1 ON 165 1751uuO_19 -1.6400398971e-06 1 1 ON 166 1752uuO_20 -7.7443141024e-06 1 1 ON 167 1753uuO_21 -1.7467087237e-06 1 1 ON 168 1754uuO_22 3.5016798806e-07 1 1 ON 169 1755uuO_23 3.3140489106e-06 1 1 ON 170 1756uuO_24 1.9441461211e-07 1 1 ON 171 1757uuO_25 -6.8372947316e-08 1 1 ON 172 1758udO_0 2.8476613777e-06 1 1 ON 173 1759udO_1 1.0642046823e-05 1 1 ON 174 1760udO_2 8.7861839562e-06 1 1 ON 175 1761udO_3 -7.1174443116e-06 1 1 ON 176 1762udO_4 -2.9071356826e-06 1 1 ON 177 1763udO_5 2.4125479521e-06 1 1 ON 178 1764udO_6 1.2448422914e-05 1 1 ON 179 1765udO_7 4.1730676438e-06 1 1 ON 180 1766udO_8 1.4451223399e-05 1 1 ON 181 1767udO_9 -7.7297730772e-06 1 1 ON 182 1768udO_10 -3.7552566049e-06 1 1 ON 183 1769udO_11 -1.2699794624e-05 1 1 ON 184 1770udO_12 -4.0865845740e-06 1 1 ON 185 1771udO_13 4.1468485832e-06 1 1 ON 186 1772udO_14 3.5825207429e-06 1 1 ON 187 1773udO_15 5.4784171689e-08 1 1 ON 188 1774udO_16 2.1126187201e-05 1 1 ON 189 1775udO_17 -6.0690184049e-07 1 1 ON 190 1776udO_18 8.6089992156e-06 1 1 ON 191 1777udO_19 1.2464748905e-06 1 1 ON 192 1778udO_20 -6.7128438249e-06 1 1 ON 193 1779udO_21 -1.5835303375e-06 1 1 ON 194 1780udO_22 -2.2834282501e-09 1 1 ON 195 1781udO_23 3.1144156231e-06 1 1 ON 196 1782udO_24 3.0858626176e-08 1 1 ON 197 1783udO_25 4.8953421833e-09 1 1 ON 198 1784uuH_0 2.6012257796e-06 1 1 ON 199 1785uuH_1 1.8263579329e-05 1 1 ON 200 1786uuH_2 8.4955356300e-06 1 1 ON 201 1787uuH_3 -3.8496972342e-06 1 1 ON 202 1788uuH_4 -1.2178939895e-06 1 1 ON 203 1789uuH_5 -1.7618690304e-06 1 1 ON 204 1790uuH_6 2.8879945804e-05 1 1 ON 205 1791uuH_7 -1.4141410716e-05 1 1 ON 206 1792uuH_8 5.2751591888e-06 1 1 ON 207 1793uuH_9 -2.1973169795e-05 1 1 ON 208 1794uuH_10 -6.3244378082e-07 1 1 ON 209 1795uuH_11 -4.1054502307e-06 1 1 ON 210 1796uuH_12 -7.5128715185e-07 1 1 ON 211 1797uuH_13 6.5777697794e-06 1 1 ON 212 1798uuH_14 -4.5451303847e-07 1 1 ON 213 1799uuH_15 1.2253992711e-07 1 1 ON 214 1800uuH_16 3.1492888383e-05 1 1 ON 215 1801uuH_17 -7.1015276731e-06 1 1 ON 216 1802uuH_18 5.9364965826e-06 1 1 ON 217 1803uuH_19 -3.1018280480e-07 1 1 ON 218 1804uuH_20 -8.7875278142e-06 1 1 ON 219 1805uuH_21 -1.0771415609e-07 1 1 ON 220 1806uuH_22 -3.8017694262e-09 1 1 ON 221 1807uuH_23 2.5785389917e-06 1 1 ON 222 1808uuH_24 -2.0021468334e-07 1 1 ON 223 1809uuH_25 2.5348053930e-08 1 1 ON 224 1810udH_0 -1.1956736132e-06 1 1 ON 225 1811udH_1 -1.1413199280e-05 1 1 ON 226 1812udH_2 8.9084915484e-07 1 1 ON 227 1813udH_3 1.8139978412e-06 1 1 ON 228 1814udH_4 -9.3359516349e-07 1 1 ON 229 1815udH_5 7.3113634468e-07 1 1 ON 230 1816udH_6 -1.3386021132e-05 1 1 ON 231 1817udH_7 4.4083821915e-06 1 1 ON 232 1818udH_8 2.0001263520e-06 1 1 ON 233 1819udH_9 1.0051191677e-05 1 1 ON 234 1820udH_10 8.5107465347e-07 1 1 ON 235 1821udH_11 -3.0969167208e-06 1 1 ON 236 1822udH_12 -8.8196986578e-07 1 1 ON 237 1823udH_13 -1.2515092524e-06 1 1 ON 238 1824udH_14 6.3287220110e-07 1 1 ON 239 1825udH_15 4.5248441718e-08 1 1 ON 240 1826udH_16 -3.9669320029e-06 1 1 ON 241 1827udH_17 -1.5538485192e-06 1 1 ON 242 1828udH_18 1.9500879902e-06 1 1 ON 243 1829udH_19 3.7192278120e-07 1 1 ON 244 1830udH_20 6.6950875015e-08 1 1 ON 245 1831udH_21 -2.0876038315e-07 1 1 ON 246 1832udH_22 -3.9733657163e-08 1 1 ON 247 1833udH_23 2.8255155391e-07 1 1 ON 248 1834udH_24 -2.6912432385e-08 1 1 ON 249 1835udH_25 1.0343223719e-08 1 1 ON 250 1836 </optVariables> 1837 Restore the number of walkers to 16, removing 234 walkers. 1838</opt> 1839</optimization-report> 1840 QMC Execution time = 8.8214068859e+01 secs 1841 Reusing QMCFixedSampleLinearOptimize 1842 Using QMCCostFunctionOMP::QMCCostFunctionOMP 1843 1844========================================================= 1845 Start QMCFixedSampleLinearOptimize 1846 File Root H2O.s003 append = no 1847========================================================= 1848 Skip QMCDriver::putQMCInfo 1849 Resetting Properties of the walkers 1 x 14 1850 1851========================================================= 1852 Start VMCSingleOMP 1853 File Root H2O.s003 append = no 1854========================================================= 1855Using existing walkers 1856 Resetting Properties of the walkers 1 x 14 1857 1858<vmc function="put"> 1859 qmc_counter=3 my_counter=3 1860 time step = 5.0000000000e-01 1861 blocks = 250 1862 steps = 1 1863 substeps = 20 1864 current = 0 1865 target samples = 1.2800000000e+05 1866 walkers/mpi = 16 1867 1868 stepsbetweensamples = 1 1869<parameter name="blocks" condition="int">250</parameter> 1870<parameter name="check_properties" condition="int">100</parameter> 1871<parameter name="checkproperties" condition="int">100</parameter> 1872<parameter name="current" condition="int">0</parameter> 1873<parameter name="dmcwalkersperthread" condition="real">2.5000000000e+02</parameter> 1874<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 1875<parameter name="record_configs" condition="int">0</parameter> 1876<parameter name="record_walkers" condition="int">1</parameter> 1877<parameter name="recordconfigs" condition="int">0</parameter> 1878<parameter name="recordwalkers" condition="int">1</parameter> 1879<parameter name="rewind" condition="int">0</parameter> 1880<parameter name="samples" condition="real">1.2800000000e+05</parameter> 1881<parameter name="samplesperthread" condition="real">2.5000000000e+02</parameter> 1882<parameter name="steps" condition="int">1</parameter> 1883<parameter name="stepsbetweensamples" condition="int">1</parameter> 1884<parameter name="store_configs" condition="int">0</parameter> 1885<parameter name="storeconfigs" condition="int">0</parameter> 1886<parameter name="sub_steps" condition="int">20</parameter> 1887<parameter name="substeps" condition="int">20</parameter> 1888<parameter name="tau" condition="au">5.0000000000e-01</parameter> 1889<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 1890<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 1891<parameter name="use_drift" condition="string">yes</parameter> 1892<parameter name="usedrift" condition="string">yes</parameter> 1893<parameter name="walkers" condition="int">16</parameter> 1894<parameter name="warmup_steps" condition="int">25</parameter> 1895<parameter name="warmupsteps" condition="int">25</parameter> 1896 DumpConfig==false Nothing (configurations, state) will be saved. 1897 Walker Samples are dumped every 1 steps. 1898</vmc> 1899 1900 TraceManager::put() 1 1901 traces requested : 1 1902 method allows traces : 0 1903 traces available : 0 1904 1905 EstimatorManager::add replace LocalEnergy estimator. 1906 1907 TraceManager::put() 1 1908 traces requested : 0 1909 method allows traces : 0 1910 traces available : 0 1911 1912 EstimatorManager::add replace LocalEnergy estimator. 1913<optimization-report> 1914<vmc stage="main" blocks="250"> 1915 Cannot make clones again. Use existing 16 clones 1916 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1917 Total Sample Size =128000 1918 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1919==================================================== 1920 SimpleFixedNodeBranch::finalize after a VMC block 1921 QMC counter = 3 1922 time step = 0.5 1923 reference energy = -17.2549 1924 reference variance = 0.433314 1925==================================================== 1926 Execution time = 2.0282465191e+01 1927</vmc> 1928<opt stage="setup"> 1929 <log> 1930 Reading configurations from h5FileRoot H2O.s003 1931 QMCCostFunctionOMP is created with 16 1932 Loading configuration from MCWalkerConfiguration::SampleStack 1933 number of walkers before load 16 1934 Using Nonlocal PP in Opt: NonLocalECP 1935 number of walkers after load: 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 1936Using buffers for temporary storage in QMCCostFunction. 1937 1938Memory usage: 1939Linear method (approx matrix usage: 4*N^2): 2.0160320000e+00 MB 1940Deriv,HDerivRecord: 2.4096000000e+01 MB 1941Buffer memory cost: MB/walker MB/total 1942Orbitals only: 2.4320000000e-03 9.7280000000e+00 1943Orbitals + dervs: 1.2160000000e-02 4.8640000000e+01 1944Inverse: 2.5600000000e-04 1.0240000000e+00 1945Determinants: 2.6928000000e-02 1.0771200000e+02 1946 VMC Eavg = -1.3403813376e+01 1947 VMC Evar = 9.6872741629e+01 1948 Total weights = 1.2800000000e+05 1949 Execution time = 4.0121480438e+00 1950 </log> 1951</opt> 1952<opt stage="main" walkers="128000"> 1953 <log> 1954Iteration: 1/1 1955od_largest 5.5998944959e+07 1956 stabilityBase -6.0000000000e+00 1957 stabilizerScale 4.9432990783e+00 1958 Using XS:-6.0000000000e+00 0 0 1959ERROR CostFunction-> Number of Effective Walkers is too small 9.8401297373e+01 1960ERROR CostFunction-> Number of Effective Walkers is too small 4.0323241166e+01 1961ERROR CostFunction-> Number of Effective Walkers is too small 8.7781006772e+00 1962ERROR CostFunction-> Number of Effective Walkers is too small 4.4610492855e+00 1963ERROR CostFunction-> Number of Effective Walkers is too small 3.7782904355e+00 1964ERROR CostFunction-> Number of Effective Walkers is too small 8.7781006772e+00 1965 Failed Step. Largest LM parameter change:4.6808530875e+01 1966ERROR Using XS:-1.0567009217e+00 1 0 1967ERROR CostFunction-> Number of Effective Walkers is too small 6.3872296784e+01 1968ERROR CostFunction-> Number of Effective Walkers is too small 3.0357722628e+01 1969ERROR CostFunction-> Number of Effective Walkers is too small 9.3943062431e+00 1970ERROR CostFunction-> Number of Effective Walkers is too small 3.7088787253e+00 1971ERROR CostFunction-> Number of Effective Walkers is too small 4.8001446727e+00 1972ERROR CostFunction-> Number of Effective Walkers is too small 9.3943062431e+00 1973 Failed Step. Largest LM parameter change:5.0024270559e+01 1974ERROR Using XS:3.8865981566e+00 2 0 1975 Good Step. Largest LM parameter change:8.6748394041e-01 1976 OldCost: -1.6386211681e+01 NewCost: -1.6389468832e+01 Delta Cost:-3.2571511582e-03 1977 Current ene: -1.7260670335e+01 1978 Current var: 1.6335971216e-01 1979 Current ene_urw: -1.7259819171e+01 1980 Current var_urw: 1.6482675249e-01 1981Setting new Parameters 1982ERROR Execution time = 8.7933744415e+01 1983 </log> 1984 <optVariables href="H2O.s003.opt.xml"> 1985CSFcoeff_1 -3.3115704871e-02 3 1 ON 0 1986CSFcoeff_2 2.6625931498e-02 3 1 ON 1 1987CSFcoeff_3 -1.6174163807e-02 3 1 ON 2 1988CSFcoeff_4 1.8852330721e-02 3 1 ON 3 1989CSFcoeff_5 -1.8237565048e-02 3 1 ON 4 1990CSFcoeff_6 -2.1507318652e-02 3 1 ON 5 1991CSFcoeff_7 8.6743819172e-03 3 1 ON 6 1992CSFcoeff_8 1.1709937058e-02 3 1 ON 7 1993CSFcoeff_9 -1.7451909879e-02 3 1 ON 8 1994CSFcoeff_10 -1.6116174317e-02 3 1 ON 9 1995CSFcoeff_11 -1.4945786358e-02 3 1 ON 10 1996CSFcoeff_12 1.2784104561e-02 3 1 ON 11 1997CSFcoeff_13 2.9117969823e-02 3 1 ON 12 1998CSFcoeff_14 -1.5271156474e-02 3 1 ON 13 1999CSFcoeff_15 -1.4850737255e-02 3 1 ON 14 2000CSFcoeff_16 -1.4906729305e-02 3 1 ON 15 2001CSFcoeff_17 9.3461497633e-03 3 1 ON 16 2002CSFcoeff_18 -1.3567147479e-02 3 1 ON 17 2003CSFcoeff_19 -1.8431897381e-02 3 1 ON 18 2004CSFcoeff_20 -1.0181622703e-02 3 1 ON 19 2005CSFcoeff_21 1.3553135654e-02 3 1 ON 20 2006CSFcoeff_22 -1.5212749852e-02 3 1 ON 21 2007CSFcoeff_23 1.0032157774e-02 3 1 ON 22 2008CSFcoeff_24 -1.2119511688e-02 3 1 ON 23 2009CSFcoeff_25 6.9210749748e-03 3 1 ON 24 2010CSFcoeff_26 3.0435841410e-03 3 1 ON 25 2011CSFcoeff_27 -8.4296188012e-03 3 1 ON 26 2012CSFcoeff_28 -2.3319795653e-03 3 1 ON 27 2013CSFcoeff_29 -1.2210381621e-02 3 1 ON 28 2014CSFcoeff_30 1.1811820950e-02 3 1 ON 29 2015CSFcoeff_31 -8.6784785094e-03 3 1 ON 30 2016CSFcoeff_32 -4.3937976117e-03 3 1 ON 31 2017CSFcoeff_33 8.1577027918e-03 3 1 ON 32 2018CSFcoeff_34 -7.3950448989e-03 3 1 ON 33 2019CSFcoeff_35 7.7203393195e-03 3 1 ON 34 2020CSFcoeff_36 -4.4407387758e-03 3 1 ON 35 2021CSFcoeff_37 9.6563475761e-03 3 1 ON 36 2022CSFcoeff_38 -6.9486537387e-03 3 1 ON 37 2023CSFcoeff_39 5.4919107281e-03 3 1 ON 38 2024CSFcoeff_40 -1.1313722443e-02 3 1 ON 39 2025CSFcoeff_41 3.4355768456e-03 3 1 ON 40 2026CSFcoeff_42 -4.2282165559e-03 3 1 ON 41 2027CSFcoeff_43 9.1551844460e-03 3 1 ON 42 2028CSFcoeff_44 -6.6500102297e-03 3 1 ON 43 2029CSFcoeff_45 -1.4482120390e-02 3 1 ON 44 2030CSFcoeff_46 -4.5241285986e-03 3 1 ON 45 2031CSFcoeff_47 7.8157505630e-03 3 1 ON 46 2032CSFcoeff_48 -7.3521093400e-03 3 1 ON 47 2033CSFcoeff_49 7.2591734216e-03 3 1 ON 48 2034CSFcoeff_50 -2.8094989759e-03 3 1 ON 49 2035CSFcoeff_51 9.7541607305e-04 3 1 ON 50 2036CSFcoeff_52 -3.0257583113e-03 3 1 ON 51 2037CSFcoeff_53 -3.3657226565e-03 3 1 ON 52 2038CSFcoeff_54 -5.1629678930e-03 3 1 ON 53 2039CSFcoeff_55 8.6701621929e-04 3 1 ON 54 2040CSFcoeff_56 2.0463889359e-03 3 1 ON 55 2041CSFcoeff_57 -6.7982367281e-03 3 1 ON 56 2042CSFcoeff_58 -5.3054083123e-03 3 1 ON 57 2043CSFcoeff_59 8.0019660149e-03 3 1 ON 58 2044CSFcoeff_60 -2.6168075568e-03 3 1 ON 59 2045CSFcoeff_61 5.7420146607e-03 3 1 ON 60 2046CSFcoeff_62 -4.4477122729e-03 3 1 ON 61 2047CSFcoeff_63 5.2452521770e-04 3 1 ON 62 2048CSFcoeff_64 8.9196436232e-03 3 1 ON 63 2049CSFcoeff_65 -3.7468098105e-03 3 1 ON 64 2050CSFcoeff_66 -4.5886546509e-03 3 1 ON 65 2051CSFcoeff_67 4.0797648161e-03 3 1 ON 66 2052CSFcoeff_68 -3.9068007694e-03 3 1 ON 67 2053CSFcoeff_69 -4.0679935683e-03 3 1 ON 68 2054CSFcoeff_70 -6.2560407323e-03 3 1 ON 69 2055CSFcoeff_71 1.8130791373e-03 3 1 ON 70 2056CSFcoeff_72 -4.6175515871e-03 3 1 ON 71 2057CSFcoeff_73 -2.4867688304e-03 3 1 ON 72 2058CSFcoeff_74 4.8146722472e-03 3 1 ON 73 2059CSFcoeff_75 -1.5930645605e-03 3 1 ON 74 2060CSFcoeff_76 -6.8457670829e-03 3 1 ON 75 2061CSFcoeff_77 4.9033643356e-03 3 1 ON 76 2062CSFcoeff_78 1.3103803624e-02 3 1 ON 77 2063CSFcoeff_79 3.8787469106e-03 3 1 ON 78 2064CSFcoeff_80 -3.7108589942e-03 3 1 ON 79 2065CSFcoeff_81 -2.2136765048e-03 3 1 ON 80 2066CSFcoeff_82 -4.0589247002e-03 3 1 ON 81 2067CSFcoeff_83 4.4804127592e-03 3 1 ON 82 2068CSFcoeff_84 1.3571060192e-03 3 1 ON 83 2069CSFcoeff_85 7.1672408232e-03 3 1 ON 84 2070CSFcoeff_86 2.3779670069e-03 3 1 ON 85 2071CSFcoeff_87 4.2717410773e-03 3 1 ON 86 2072CSFcoeff_88 -1.2743873107e-04 3 1 ON 87 2073CSFcoeff_89 -9.7899818215e-04 3 1 ON 88 2074CSFcoeff_90 -4.1371642129e-03 3 1 ON 89 2075CSFcoeff_91 5.6061690663e-03 3 1 ON 90 2076CSFcoeff_92 1.0812997715e-03 3 1 ON 91 2077CSFcoeff_93 1.7432650392e-03 3 1 ON 92 2078CSFcoeff_94 5.7569177966e-03 3 1 ON 93 2079CSFcoeff_95 -4.3369899288e-03 3 1 ON 94 2080CSFcoeff_96 -4.4800795882e-03 3 1 ON 95 2081CSFcoeff_97 6.8541644682e-04 3 1 ON 96 2082CSFcoeff_98 -1.4236595204e-03 3 1 ON 97 2083CSFcoeff_99 5.4007542191e-03 3 1 ON 98 2084CSFcoeff_100 9.8453495044e-03 3 1 ON 99 2085CSFcoeff_101 -6.7558158963e-03 3 1 ON 100 2086CSFcoeff_102 -8.5437513204e-04 3 1 ON 101 2087CSFcoeff_103 9.6125941020e-04 3 1 ON 102 2088CSFcoeff_104 -2.3308791010e-03 3 1 ON 103 2089CSFcoeff_105 2.4117077714e-03 3 1 ON 104 2090CSFcoeff_106 -8.4190837540e-04 3 1 ON 105 2091CSFcoeff_107 7.2526733077e-03 3 1 ON 106 2092uu_0 4.9891794833e-01 1 1 ON 107 2093uu_1 3.7550532167e-01 1 1 ON 108 2094uu_2 2.8946580987e-01 1 1 ON 109 2095uu_3 2.4556073051e-01 1 1 ON 110 2096uu_4 2.1270547355e-01 1 1 ON 111 2097uu_5 1.8761978269e-01 1 1 ON 112 2098uu_6 1.7535064639e-01 1 1 ON 113 2099uu_7 1.5882219842e-01 1 1 ON 114 2100uu_8 1.3895426405e-01 1 1 ON 115 2101uu_9 1.0229524954e-01 1 1 ON 116 2102ud_0 6.7284561692e-01 1 1 ON 117 2103ud_1 3.7205880014e-01 1 1 ON 118 2104ud_2 2.3163676623e-01 1 1 ON 119 2105ud_3 1.8421735814e-01 1 1 ON 120 2106ud_4 1.7412552070e-01 1 1 ON 121 2107ud_5 1.5696357589e-01 1 1 ON 122 2108ud_6 1.3836482506e-01 1 1 ON 123 2109ud_7 1.0416905347e-01 1 1 ON 124 2110ud_8 8.8568702601e-02 1 1 ON 125 2111ud_9 7.2704449037e-02 1 1 ON 126 2112eO_0 -3.2665268405e+00 1 1 ON 127 2113eO_1 -2.9385930648e+00 1 1 ON 128 2114eO_2 -2.1933423826e+00 1 1 ON 129 2115eO_3 -1.4394915206e+00 1 1 ON 130 2116eO_4 -8.4956652257e-01 1 1 ON 131 2117eO_5 -5.0544779773e-01 1 1 ON 132 2118eO_6 -4.4483155416e-01 1 1 ON 133 2119eO_7 -3.9799886607e-01 1 1 ON 134 2120eO_8 -3.7216480726e-01 1 1 ON 135 2121eO_9 2.2431086595e-01 1 1 ON 136 2122eH_0 -3.3137885996e-01 1 1 ON 137 2123eH_1 -3.2320459092e-01 1 1 ON 138 2124eH_2 -3.1481507449e-01 1 1 ON 139 2125eH_3 -2.4788741126e-01 1 1 ON 140 2126eH_4 -1.7764303035e-01 1 1 ON 141 2127eH_5 -1.4671182919e-01 1 1 ON 142 2128eH_6 -1.6109344418e-01 1 1 ON 143 2129eH_7 -1.4557062837e-01 1 1 ON 144 2130eH_8 -7.8528058936e-02 1 1 ON 145 2131eH_9 -2.4808336030e-03 1 1 ON 146 2132uuO_0 1.4315917044e-05 1 1 ON 147 2133uuO_1 5.6436107847e-06 1 1 ON 148 2134uuO_2 -1.9628590963e-05 1 1 ON 149 2135uuO_3 -2.3300015831e-05 1 1 ON 150 2136uuO_4 -3.6364238077e-06 1 1 ON 151 2137uuO_5 6.2412989294e-06 1 1 ON 152 2138uuO_6 -2.0206859132e-05 1 1 ON 153 2139uuO_7 -1.0781736884e-05 1 1 ON 154 2140uuO_8 4.4588220783e-07 1 1 ON 155 2141uuO_9 6.9510906633e-06 1 1 ON 156 2142uuO_10 -2.1232776135e-05 1 1 ON 157 2143uuO_11 2.4199929643e-05 1 1 ON 158 2144uuO_12 -4.5110644460e-06 1 1 ON 159 2145uuO_13 2.7753474273e-05 1 1 ON 160 2146uuO_14 3.7511940173e-06 1 1 ON 161 2147uuO_15 1.0101908055e-07 1 1 ON 162 2148uuO_16 -1.4682538039e-05 1 1 ON 163 2149uuO_17 4.4753401876e-05 1 1 ON 164 2150uuO_18 -2.7375867240e-05 1 1 ON 165 2151uuO_19 4.5772997694e-06 1 1 ON 166 2152uuO_20 -8.3092555836e-06 1 1 ON 167 2153uuO_21 2.6042567247e-06 1 1 ON 168 2154uuO_22 -5.9009856114e-07 1 1 ON 169 2155uuO_23 3.4492452668e-06 1 1 ON 170 2156uuO_24 -6.5452414226e-07 1 1 ON 171 2157uuO_25 1.2346873074e-07 1 1 ON 172 2158udO_0 -2.1237522438e-06 1 1 ON 173 2159udO_1 2.6087242039e-05 1 1 ON 174 2160udO_2 1.7270467516e-05 1 1 ON 175 2161udO_3 -8.6742237367e-06 1 1 ON 176 2162udO_4 -4.2446760870e-06 1 1 ON 177 2163udO_5 3.3352562675e-06 1 1 ON 178 2164udO_6 5.8410496316e-05 1 1 ON 179 2165udO_7 -3.4975283873e-05 1 1 ON 180 2166udO_8 6.3399977110e-06 1 1 ON 181 2167udO_9 -3.0688146599e-05 1 1 ON 182 2168udO_10 -8.0560077842e-06 1 1 ON 183 2169udO_11 1.0606828349e-05 1 1 ON 184 2170udO_12 -3.6112637385e-06 1 1 ON 185 2171udO_13 7.9653881684e-06 1 1 ON 186 2172udO_14 -1.2215399408e-06 1 1 ON 187 2173udO_15 4.9331577906e-07 1 1 ON 188 2174udO_16 4.9522799196e-05 1 1 ON 189 2175udO_17 -2.0094084456e-06 1 1 ON 190 2176udO_18 -1.0973957143e-05 1 1 ON 191 2177udO_19 3.8988952111e-06 1 1 ON 192 2178udO_20 -1.2455924128e-05 1 1 ON 193 2179udO_21 2.7631875190e-06 1 1 ON 194 2180udO_22 -8.1171092359e-07 1 1 ON 195 2181udO_23 4.8724542910e-06 1 1 ON 196 2182udO_24 -1.0188622693e-06 1 1 ON 197 2183udO_25 2.2242319679e-07 1 1 ON 198 2184uuH_0 3.2485093779e-06 1 1 ON 199 2185uuH_1 2.0848297688e-05 1 1 ON 200 2186uuH_2 5.6293454141e-06 1 1 ON 201 2187uuH_3 -5.1831759511e-06 1 1 ON 202 2188uuH_4 -1.0733988793e-06 1 1 ON 203 2189uuH_5 -1.5065192459e-06 1 1 ON 204 2190uuH_6 3.2439147041e-05 1 1 ON 205 2191uuH_7 -1.9260966524e-05 1 1 ON 206 2192uuH_8 -6.5031410121e-07 1 1 ON 207 2193uuH_9 -2.5209972543e-05 1 1 ON 208 2194uuH_10 -2.7346941996e-06 1 1 ON 209 2195uuH_11 4.0159463981e-06 1 1 ON 210 2196uuH_12 3.0769335438e-07 1 1 ON 211 2197uuH_13 6.4788694184e-06 1 1 ON 212 2198uuH_14 -2.1449709196e-06 1 1 ON 213 2199uuH_15 1.8815478654e-07 1 1 ON 214 2200uuH_16 3.7063324163e-05 1 1 ON 215 2201uuH_17 -7.0542671676e-06 1 1 ON 216 2202uuH_18 -9.1409514124e-07 1 1 ON 217 2203uuH_19 1.2715048127e-07 1 1 ON 218 2204uuH_20 -9.2560554089e-06 1 1 ON 219 2205uuH_21 1.2871990470e-06 1 1 ON 220 2206uuH_22 -1.9908406120e-07 1 1 ON 221 2207uuH_23 2.5746574364e-06 1 1 ON 222 2208uuH_24 -4.8628568568e-07 1 1 ON 223 2209uuH_25 7.8224523958e-08 1 1 ON 224 2210udH_0 -8.2557426742e-08 1 1 ON 225 2211udH_1 -1.1019391790e-05 1 1 ON 226 2212udH_2 -1.1717170219e-06 1 1 ON 227 2213udH_3 3.7165630447e-07 1 1 ON 228 2214udH_4 -8.0096492542e-07 1 1 ON 229 2215udH_5 1.1430955771e-06 1 1 ON 230 2216udH_6 -1.0009380537e-05 1 1 ON 231 2217udH_7 -3.6109731279e-06 1 1 ON 232 2218udH_8 -1.1498772109e-06 1 1 ON 233 2219udH_9 7.0539629940e-06 1 1 ON 234 2220udH_10 -1.0925317945e-06 1 1 ON 235 2221udH_11 3.3745596817e-06 1 1 ON 236 2222udH_12 -1.3431171247e-07 1 1 ON 237 2223udH_13 2.4976200276e-06 1 1 ON 238 2224udH_14 -5.3486883514e-07 1 1 ON 239 2225udH_15 7.7581106390e-08 1 1 ON 240 2226udH_16 -1.5205586783e-07 1 1 ON 241 2227udH_17 1.4282097262e-06 1 1 ON 242 2228udH_18 -2.8288221868e-06 1 1 ON 243 2229udH_19 2.9680310392e-07 1 1 ON 244 2230udH_20 -2.4879692311e-06 1 1 ON 245 2231udH_21 8.1482023137e-07 1 1 ON 246 2232udH_22 -1.1532584054e-07 1 1 ON 247 2233udH_23 1.0995760525e-06 1 1 ON 248 2234udH_24 -2.7857526593e-07 1 1 ON 249 2235udH_25 4.1356520065e-08 1 1 ON 250 2236 </optVariables> 2237 Restore the number of walkers to 16, removing 234 walkers. 2238</opt> 2239</optimization-report> 2240 QMC Execution time = 8.8230051886e+01 secs 2241 Reusing QMCFixedSampleLinearOptimize 2242 Using QMCCostFunctionOMP::QMCCostFunctionOMP 2243 2244========================================================= 2245 Start QMCFixedSampleLinearOptimize 2246 File Root H2O.s004 append = no 2247========================================================= 2248 Skip QMCDriver::putQMCInfo 2249 Resetting Properties of the walkers 1 x 14 2250 2251========================================================= 2252 Start VMCSingleOMP 2253 File Root H2O.s004 append = no 2254========================================================= 2255Using existing walkers 2256 Resetting Properties of the walkers 1 x 14 2257 2258<vmc function="put"> 2259 qmc_counter=4 my_counter=4 2260 time step = 5.0000000000e-01 2261 blocks = 250 2262 steps = 1 2263 substeps = 20 2264 current = 0 2265 target samples = 1.2800000000e+05 2266 walkers/mpi = 16 2267 2268 stepsbetweensamples = 1 2269<parameter name="blocks" condition="int">250</parameter> 2270<parameter name="check_properties" condition="int">100</parameter> 2271<parameter name="checkproperties" condition="int">100</parameter> 2272<parameter name="current" condition="int">0</parameter> 2273<parameter name="dmcwalkersperthread" condition="real">2.5000000000e+02</parameter> 2274<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 2275<parameter name="record_configs" condition="int">0</parameter> 2276<parameter name="record_walkers" condition="int">1</parameter> 2277<parameter name="recordconfigs" condition="int">0</parameter> 2278<parameter name="recordwalkers" condition="int">1</parameter> 2279<parameter name="rewind" condition="int">0</parameter> 2280<parameter name="samples" condition="real">1.2800000000e+05</parameter> 2281<parameter name="samplesperthread" condition="real">2.5000000000e+02</parameter> 2282<parameter name="steps" condition="int">1</parameter> 2283<parameter name="stepsbetweensamples" condition="int">1</parameter> 2284<parameter name="store_configs" condition="int">0</parameter> 2285<parameter name="storeconfigs" condition="int">0</parameter> 2286<parameter name="sub_steps" condition="int">20</parameter> 2287<parameter name="substeps" condition="int">20</parameter> 2288<parameter name="tau" condition="au">5.0000000000e-01</parameter> 2289<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 2290<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 2291<parameter name="use_drift" condition="string">yes</parameter> 2292<parameter name="usedrift" condition="string">yes</parameter> 2293<parameter name="walkers" condition="int">16</parameter> 2294<parameter name="warmup_steps" condition="int">25</parameter> 2295<parameter name="warmupsteps" condition="int">25</parameter> 2296 DumpConfig==false Nothing (configurations, state) will be saved. 2297 Walker Samples are dumped every 1 steps. 2298</vmc> 2299 2300 TraceManager::put() 1 2301 traces requested : 1 2302 method allows traces : 0 2303 traces available : 0 2304 2305 EstimatorManager::add replace LocalEnergy estimator. 2306 2307 TraceManager::put() 1 2308 traces requested : 0 2309 method allows traces : 0 2310 traces available : 0 2311 2312 EstimatorManager::add replace LocalEnergy estimator. 2313<optimization-report> 2314<vmc stage="main" blocks="250"> 2315 Cannot make clones again. Use existing 16 clones 2316 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2317 Total Sample Size =128000 2318 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2319==================================================== 2320 SimpleFixedNodeBranch::finalize after a VMC block 2321 QMC counter = 4 2322 time step = 0.5 2323 reference energy = -17.2654 2324 reference variance = 0.37925 2325==================================================== 2326 Execution time = 2.0292551615e+01 2327</vmc> 2328<opt stage="setup"> 2329 <log> 2330 Reading configurations from h5FileRoot H2O.s004 2331 QMCCostFunctionOMP is created with 16 2332 Loading configuration from MCWalkerConfiguration::SampleStack 2333 number of walkers before load 16 2334 Using Nonlocal PP in Opt: NonLocalECP 2335 number of walkers after load: 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 2336Using buffers for temporary storage in QMCCostFunction. 2337 2338Memory usage: 2339Linear method (approx matrix usage: 4*N^2): 2.0160320000e+00 MB 2340Deriv,HDerivRecord: 2.4096000000e+01 MB 2341Buffer memory cost: MB/walker MB/total 2342Orbitals only: 2.4320000000e-03 9.7280000000e+00 2343Orbitals + dervs: 1.2160000000e-02 4.8640000000e+01 2344Inverse: 2.5600000000e-04 1.0240000000e+00 2345Determinants: 2.6928000000e-02 1.0771200000e+02 2346 VMC Eavg = -9.2772665172e+00 2347 VMC Evar = 3.8141035531e+02 2348 Total weights = 1.2800000000e+05 2349 Execution time = 4.0407720950e+00 2350 </log> 2351</opt> 2352<opt stage="main" walkers="128000"> 2353 <log> 2354Iteration: 1/1 2355od_largest 4.7000940460e+07 2356 stabilityBase -6.0000000000e+00 2357 stabilizerScale 4.9432990783e+00 2358 Using XS:-6.0000000000e+00 0 0 2359ERROR CostFunction-> Number of Effective Walkers is too small 4.8284098276e+02 2360ERROR CostFunction-> Number of Effective Walkers is too small 3.1348306346e+02 2361ERROR CostFunction-> Number of Effective Walkers is too small 1.0000010675e+00 2362ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000013e+00 2363ERROR CostFunction-> Number of Effective Walkers is too small 1.0000314587e+00 2364ERROR CostFunction-> Number of Effective Walkers is too small 1.0000010675e+00 2365 Failed Step. Largest LM parameter change:3.1724958392e+01 2366ERROR Using XS:-1.0567009217e+00 1 0 2367ERROR CostFunction-> Number of Effective Walkers is too small 4.1834681280e+02 2368ERROR CostFunction-> Number of Effective Walkers is too small 1.8878810249e+02 2369ERROR CostFunction-> Number of Effective Walkers is too small 1.0000005812e+00 2370ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000006e+00 2371ERROR CostFunction-> Number of Effective Walkers is too small 1.0000192388e+00 2372ERROR CostFunction-> Number of Effective Walkers is too small 1.0000005812e+00 2373 Failed Step. Largest LM parameter change:3.2855660004e+01 2374ERROR Using XS:3.8865981566e+00 2 0 2375 Good Step. Largest LM parameter change:8.3815962119e-02 2376 OldCost: -1.6387113429e+01 NewCost: -1.6387801325e+01 Delta Cost:-6.8789588012e-04 2377 Current ene: -1.7258969310e+01 2378 Current var: 1.6439038960e-01 2379 Current ene_urw: -1.7258513555e+01 2380 Current var_urw: 1.6544138863e-01 2381Setting new Parameters 2382ERROR Execution time = 8.8125656429e+01 2383 </log> 2384 <optVariables href="H2O.s004.opt.xml"> 2385CSFcoeff_1 -3.2738883416e-02 3 1 ON 0 2386CSFcoeff_2 2.6175515380e-02 3 1 ON 1 2387CSFcoeff_3 -1.6366358441e-02 3 1 ON 2 2388CSFcoeff_4 1.8800401085e-02 3 1 ON 3 2389CSFcoeff_5 -1.8160914358e-02 3 1 ON 4 2390CSFcoeff_6 -2.0898891929e-02 3 1 ON 5 2391CSFcoeff_7 8.5554273121e-03 3 1 ON 6 2392CSFcoeff_8 1.1560636529e-02 3 1 ON 7 2393CSFcoeff_9 -1.7300829295e-02 3 1 ON 8 2394CSFcoeff_10 -1.5777313530e-02 3 1 ON 9 2395CSFcoeff_11 -1.4082661577e-02 3 1 ON 10 2396CSFcoeff_12 1.3317435354e-02 3 1 ON 11 2397CSFcoeff_13 2.9490893231e-02 3 1 ON 12 2398CSFcoeff_14 -1.5425943019e-02 3 1 ON 13 2399CSFcoeff_15 -1.5366787229e-02 3 1 ON 14 2400CSFcoeff_16 -1.5048915770e-02 3 1 ON 15 2401CSFcoeff_17 9.7705353943e-03 3 1 ON 16 2402CSFcoeff_18 -1.3350025587e-02 3 1 ON 17 2403CSFcoeff_19 -1.8395596136e-02 3 1 ON 18 2404CSFcoeff_20 -9.7714704361e-03 3 1 ON 19 2405CSFcoeff_21 1.3645377557e-02 3 1 ON 20 2406CSFcoeff_22 -1.4655615441e-02 3 1 ON 21 2407CSFcoeff_23 9.9508704991e-03 3 1 ON 22 2408CSFcoeff_24 -1.2212801872e-02 3 1 ON 23 2409CSFcoeff_25 7.0449436861e-03 3 1 ON 24 2410CSFcoeff_26 2.8029426113e-03 3 1 ON 25 2411CSFcoeff_27 -8.3052580472e-03 3 1 ON 26 2412CSFcoeff_28 -2.9067719042e-03 3 1 ON 27 2413CSFcoeff_29 -1.2203825238e-02 3 1 ON 28 2414CSFcoeff_30 1.1133601081e-02 3 1 ON 29 2415CSFcoeff_31 -8.5944259850e-03 3 1 ON 30 2416CSFcoeff_32 -4.0661427303e-03 3 1 ON 31 2417CSFcoeff_33 7.8623867145e-03 3 1 ON 32 2418CSFcoeff_34 -7.1660525682e-03 3 1 ON 33 2419CSFcoeff_35 8.2717824234e-03 3 1 ON 34 2420CSFcoeff_36 -4.6750626798e-03 3 1 ON 35 2421CSFcoeff_37 9.3865363519e-03 3 1 ON 36 2422CSFcoeff_38 -7.3602237040e-03 3 1 ON 37 2423CSFcoeff_39 5.4855759698e-03 3 1 ON 38 2424CSFcoeff_40 -1.1232488955e-02 3 1 ON 39 2425CSFcoeff_41 2.8649986490e-03 3 1 ON 40 2426CSFcoeff_42 -4.1492109309e-03 3 1 ON 41 2427CSFcoeff_43 9.1860289587e-03 3 1 ON 42 2428CSFcoeff_44 -6.7172950382e-03 3 1 ON 43 2429CSFcoeff_45 -1.4129935598e-02 3 1 ON 44 2430CSFcoeff_46 -4.1396071301e-03 3 1 ON 45 2431CSFcoeff_47 7.6124199367e-03 3 1 ON 46 2432CSFcoeff_48 -7.3514225170e-03 3 1 ON 47 2433CSFcoeff_49 7.0097864337e-03 3 1 ON 48 2434CSFcoeff_50 -2.9004779463e-03 3 1 ON 49 2435CSFcoeff_51 1.0069952979e-03 3 1 ON 50 2436CSFcoeff_52 -2.9716232525e-03 3 1 ON 51 2437CSFcoeff_53 -3.0844132518e-03 3 1 ON 52 2438CSFcoeff_54 -5.0681806368e-03 3 1 ON 53 2439CSFcoeff_55 8.5767110871e-04 3 1 ON 54 2440CSFcoeff_56 1.7086776340e-03 3 1 ON 55 2441CSFcoeff_57 -6.4908957040e-03 3 1 ON 56 2442CSFcoeff_58 -5.2408524002e-03 3 1 ON 57 2443CSFcoeff_59 7.6064638215e-03 3 1 ON 58 2444CSFcoeff_60 -2.5285683638e-03 3 1 ON 59 2445CSFcoeff_61 5.3213584404e-03 3 1 ON 60 2446CSFcoeff_62 -4.2494973310e-03 3 1 ON 61 2447CSFcoeff_63 2.3224452063e-04 3 1 ON 62 2448CSFcoeff_64 8.5828325588e-03 3 1 ON 63 2449CSFcoeff_65 -3.4971497549e-03 3 1 ON 64 2450CSFcoeff_66 -5.0840614337e-03 3 1 ON 65 2451CSFcoeff_67 3.9087291755e-03 3 1 ON 66 2452CSFcoeff_68 -3.7995565706e-03 3 1 ON 67 2453CSFcoeff_69 -4.0077119662e-03 3 1 ON 68 2454CSFcoeff_70 -6.5790763128e-03 3 1 ON 69 2455CSFcoeff_71 1.5668176339e-03 3 1 ON 70 2456CSFcoeff_72 -4.0761681442e-03 3 1 ON 71 2457CSFcoeff_73 -2.4884139392e-03 3 1 ON 72 2458CSFcoeff_74 5.0344391968e-03 3 1 ON 73 2459CSFcoeff_75 -1.7280878349e-03 3 1 ON 74 2460CSFcoeff_76 -6.5877332450e-03 3 1 ON 75 2461CSFcoeff_77 4.8510728561e-03 3 1 ON 76 2462CSFcoeff_78 1.3042756667e-02 3 1 ON 77 2463CSFcoeff_79 3.8031780517e-03 3 1 ON 78 2464CSFcoeff_80 -3.3440995565e-03 3 1 ON 79 2465CSFcoeff_81 -2.5123015601e-03 3 1 ON 80 2466CSFcoeff_82 -3.6946216510e-03 3 1 ON 81 2467CSFcoeff_83 3.9872531899e-03 3 1 ON 82 2468CSFcoeff_84 1.0477672096e-03 3 1 ON 83 2469CSFcoeff_85 6.7043851833e-03 3 1 ON 84 2470CSFcoeff_86 2.2469280164e-03 3 1 ON 85 2471CSFcoeff_87 4.1004517126e-03 3 1 ON 86 2472CSFcoeff_88 -6.3528761671e-04 3 1 ON 87 2473CSFcoeff_89 -1.1587362402e-03 3 1 ON 88 2474CSFcoeff_90 -4.0431553169e-03 3 1 ON 89 2475CSFcoeff_91 5.3767266893e-03 3 1 ON 90 2476CSFcoeff_92 1.1012929721e-03 3 1 ON 91 2477CSFcoeff_93 1.4057542914e-03 3 1 ON 92 2478CSFcoeff_94 5.4882063461e-03 3 1 ON 93 2479CSFcoeff_95 -4.2859231755e-03 3 1 ON 94 2480CSFcoeff_96 -3.8198532725e-03 3 1 ON 95 2481CSFcoeff_97 4.6973343036e-04 3 1 ON 96 2482CSFcoeff_98 -1.3459892405e-03 3 1 ON 97 2483CSFcoeff_99 5.0595981905e-03 3 1 ON 98 2484CSFcoeff_100 1.0294487918e-02 3 1 ON 99 2485CSFcoeff_101 -6.6996474609e-03 3 1 ON 100 2486CSFcoeff_102 -1.2150835442e-03 3 1 ON 101 2487CSFcoeff_103 9.0198166678e-04 3 1 ON 102 2488CSFcoeff_104 -2.4973425457e-03 3 1 ON 103 2489CSFcoeff_105 2.3464538163e-03 3 1 ON 104 2490CSFcoeff_106 -8.6129072762e-04 3 1 ON 105 2491CSFcoeff_107 7.7900119285e-03 3 1 ON 106 2492uu_0 5.0687285350e-01 1 1 ON 107 2493uu_1 3.6293370942e-01 1 1 ON 108 2494uu_2 2.8333946949e-01 1 1 ON 109 2495uu_3 2.3942929620e-01 1 1 ON 110 2496uu_4 2.0655866659e-01 1 1 ON 111 2497uu_5 1.7909908195e-01 1 1 ON 112 2498uu_6 1.6422665325e-01 1 1 ON 113 2499uu_7 1.4650794204e-01 1 1 ON 114 2500uu_8 1.2779743725e-01 1 1 ON 115 2501uu_9 1.0080714489e-01 1 1 ON 116 2502ud_0 6.8594334432e-01 1 1 ON 117 2503ud_1 3.8615596370e-01 1 1 ON 118 2504ud_2 2.4188534769e-01 1 1 ON 119 2505ud_3 1.9335305721e-01 1 1 ON 120 2506ud_4 1.8079379568e-01 1 1 ON 121 2507ud_5 1.6429380262e-01 1 1 ON 122 2508ud_6 1.4213192206e-01 1 1 ON 123 2509ud_7 1.0781711742e-01 1 1 ON 124 2510ud_8 8.5579149773e-02 1 1 ON 125 2511ud_9 8.2763074497e-02 1 1 ON 126 2512eO_0 -3.2989493646e+00 1 1 ON 127 2513eO_1 -2.9804527556e+00 1 1 ON 128 2514eO_2 -2.2411126160e+00 1 1 ON 129 2515eO_3 -1.4583294102e+00 1 1 ON 130 2516eO_4 -8.2101777139e-01 1 1 ON 131 2517eO_5 -4.5090063286e-01 1 1 ON 132 2518eO_6 -3.9219577473e-01 1 1 ON 133 2519eO_7 -3.2068848890e-01 1 1 ON 134 2520eO_8 -3.6047251298e-01 1 1 ON 135 2521eO_9 1.7078505692e-01 1 1 ON 136 2522eH_0 -4.1519482207e-01 1 1 ON 137 2523eH_1 -4.0500024656e-01 1 1 ON 138 2524eH_2 -3.9445971363e-01 1 1 ON 139 2525eH_3 -3.2270705839e-01 1 1 ON 140 2526eH_4 -2.4321181529e-01 1 1 ON 141 2527eH_5 -2.0654030775e-01 1 1 ON 142 2528eH_6 -2.2547775222e-01 1 1 ON 143 2529eH_7 -2.0601837116e-01 1 1 ON 144 2530eH_8 -1.4262027324e-01 1 1 ON 145 2531eH_9 -5.3790455511e-02 1 1 ON 146 2532uuO_0 8.7480296750e-06 1 1 ON 147 2533uuO_1 4.9733698549e-06 1 1 ON 148 2534uuO_2 -6.5332281098e-06 1 1 ON 149 2535uuO_3 -1.0922239068e-05 1 1 ON 150 2536uuO_4 -2.1066210513e-06 1 1 ON 151 2537uuO_5 6.2825546911e-06 1 1 ON 152 2538uuO_6 -2.5405771106e-06 1 1 ON 153 2539uuO_7 -4.6103678487e-06 1 1 ON 154 2540uuO_8 1.9327361207e-06 1 1 ON 155 2541uuO_9 -5.1959494833e-06 1 1 ON 156 2542uuO_10 -9.9358874754e-06 1 1 ON 157 2543uuO_11 5.4760600443e-06 1 1 ON 158 2544uuO_12 -1.5794324212e-06 1 1 ON 159 2545uuO_13 1.2881813369e-05 1 1 ON 160 2546uuO_14 8.9870940646e-07 1 1 ON 161 2547uuO_15 9.2072567574e-08 1 1 ON 162 2548uuO_16 1.6567596588e-05 1 1 ON 163 2549uuO_17 1.0826564612e-05 1 1 ON 164 2550uuO_18 -5.2382413994e-06 1 1 ON 165 2551uuO_19 9.8548953733e-07 1 1 ON 166 2552uuO_20 -8.7291530272e-06 1 1 ON 167 2553uuO_21 7.8272680640e-07 1 1 ON 168 2554uuO_22 -1.5432880318e-07 1 1 ON 169 2555uuO_23 3.6496582903e-06 1 1 ON 170 2556uuO_24 -3.6434495892e-07 1 1 ON 171 2557uuO_25 5.1955539077e-08 1 1 ON 172 2558udO_0 5.4645889676e-07 1 1 ON 173 2559udO_1 1.7601519293e-05 1 1 ON 174 2560udO_2 1.2659887452e-05 1 1 ON 175 2561udO_3 -8.3939514483e-06 1 1 ON 176 2562udO_4 -3.7931275810e-06 1 1 ON 177 2563udO_5 4.1352302243e-06 1 1 ON 178 2564udO_6 3.0882934281e-05 1 1 ON 179 2565udO_7 -1.0442881165e-05 1 1 ON 180 2566udO_8 1.1353849376e-05 1 1 ON 181 2567udO_9 -1.5586608739e-05 1 1 ON 182 2568udO_10 -6.2423877198e-06 1 1 ON 183 2569udO_11 -2.7726859656e-06 1 1 ON 184 2570udO_12 -4.2009787015e-06 1 1 ON 185 2571udO_13 5.4629534829e-06 1 1 ON 186 2572udO_14 1.8135163486e-06 1 1 ON 187 2573udO_15 2.4803078035e-07 1 1 ON 188 2574udO_16 3.0649886298e-05 1 1 ON 189 2575udO_17 -5.8436235034e-07 1 1 ON 190 2576udO_18 -1.4486128093e-07 1 1 ON 191 2577udO_19 2.6656017785e-06 1 1 ON 192 2578udO_20 -8.1051555765e-06 1 1 ON 193 2579udO_21 2.0736687916e-07 1 1 ON 194 2580udO_22 -3.7120402471e-07 1 1 ON 195 2581udO_23 3.8122262350e-06 1 1 ON 196 2582udO_24 -4.3887778252e-07 1 1 ON 197 2583udO_25 1.0293721418e-07 1 1 ON 198 2584uuH_0 4.5817680917e-06 1 1 ON 199 2585uuH_1 1.8136930865e-05 1 1 ON 200 2586uuH_2 3.8807925255e-06 1 1 ON 201 2587uuH_3 -5.2849791613e-06 1 1 ON 202 2588uuH_4 -8.1171404964e-07 1 1 ON 203 2589uuH_5 -1.3252484772e-06 1 1 ON 204 2590uuH_6 2.4630975089e-05 1 1 ON 205 2591uuH_7 -1.5743718743e-05 1 1 ON 206 2592uuH_8 7.9798956354e-07 1 1 ON 207 2593uuH_9 -2.0750566153e-05 1 1 ON 208 2594uuH_10 -2.2155388024e-06 1 1 ON 209 2595uuH_11 1.6329731879e-06 1 1 ON 210 2596uuH_12 4.1022231334e-08 1 1 ON 211 2597uuH_13 7.5048983839e-06 1 1 ON 212 2598uuH_14 -1.2437784157e-06 1 1 ON 213 2599uuH_15 1.2336946594e-07 1 1 ON 214 2600uuH_16 2.9982172706e-05 1 1 ON 215 2601uuH_17 -4.3794454265e-06 1 1 ON 216 2602uuH_18 8.6891111071e-07 1 1 ON 217 2603uuH_19 -1.0713595058e-07 1 1 ON 218 2604uuH_20 -8.6455777406e-06 1 1 ON 219 2605uuH_21 7.2666330175e-07 1 1 ON 220 2606uuH_22 -9.3972613308e-08 1 1 ON 221 2607uuH_23 2.5157014895e-06 1 1 ON 222 2608uuH_24 -3.6728271440e-07 1 1 ON 223 2609uuH_25 5.0722830918e-08 1 1 ON 224 2610udH_0 -4.8787657948e-07 1 1 ON 225 2611udH_1 -1.2215219109e-05 1 1 ON 226 2612udH_2 -5.9418169835e-07 1 1 ON 227 2613udH_3 1.6450947593e-06 1 1 ON 228 2614udH_4 -6.5544865556e-07 1 1 ON 229 2615udH_5 1.3773522874e-06 1 1 ON 230 2616udH_6 -1.1466868986e-05 1 1 ON 231 2617udH_7 -1.0400016557e-07 1 1 ON 232 2618udH_8 -5.7882331571e-07 1 1 ON 233 2619udH_9 7.6386692101e-06 1 1 ON 234 2620udH_10 2.0153236329e-08 1 1 ON 235 2621udH_11 6.7588159027e-07 1 1 ON 236 2622udH_12 -5.1758365562e-08 1 1 ON 237 2623udH_13 8.2889705251e-07 1 1 ON 238 2624udH_14 -3.5814476650e-07 1 1 ON 239 2625udH_15 5.3853757668e-08 1 1 ON 240 2626udH_16 5.2498476857e-07 1 1 ON 241 2627udH_17 -7.8694667974e-07 1 1 ON 242 2628udH_18 -6.0651888153e-07 1 1 ON 243 2629udH_19 7.7378548953e-08 1 1 ON 244 2630udH_20 -2.0476480988e-06 1 1 ON 245 2631udH_21 4.9402475264e-07 1 1 ON 246 2632udH_22 -6.8959916491e-08 1 1 ON 247 2633udH_23 1.0059042451e-06 1 1 ON 248 2634udH_24 -2.1698746518e-07 1 1 ON 249 2635udH_25 3.0852346390e-08 1 1 ON 250 2636 </optVariables> 2637 Restore the number of walkers to 16, removing 234 walkers. 2638</opt> 2639</optimization-report> 2640 QMC Execution time = 8.8426274363e+01 secs 2641 Reusing QMCFixedSampleLinearOptimize 2642 Using QMCCostFunctionOMP::QMCCostFunctionOMP 2643 2644========================================================= 2645 Start QMCFixedSampleLinearOptimize 2646 File Root H2O.s005 append = no 2647========================================================= 2648 Skip QMCDriver::putQMCInfo 2649 Resetting Properties of the walkers 1 x 14 2650 2651========================================================= 2652 Start VMCSingleOMP 2653 File Root H2O.s005 append = no 2654========================================================= 2655Using existing walkers 2656 Resetting Properties of the walkers 1 x 14 2657 2658<vmc function="put"> 2659 qmc_counter=5 my_counter=5 2660 time step = 5.0000000000e-01 2661 blocks = 250 2662 steps = 1 2663 substeps = 20 2664 current = 0 2665 target samples = 1.2800000000e+05 2666 walkers/mpi = 16 2667 2668 stepsbetweensamples = 1 2669<parameter name="blocks" condition="int">250</parameter> 2670<parameter name="check_properties" condition="int">100</parameter> 2671<parameter name="checkproperties" condition="int">100</parameter> 2672<parameter name="current" condition="int">0</parameter> 2673<parameter name="dmcwalkersperthread" condition="real">2.5000000000e+02</parameter> 2674<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 2675<parameter name="record_configs" condition="int">0</parameter> 2676<parameter name="record_walkers" condition="int">1</parameter> 2677<parameter name="recordconfigs" condition="int">0</parameter> 2678<parameter name="recordwalkers" condition="int">1</parameter> 2679<parameter name="rewind" condition="int">0</parameter> 2680<parameter name="samples" condition="real">1.2800000000e+05</parameter> 2681<parameter name="samplesperthread" condition="real">2.5000000000e+02</parameter> 2682<parameter name="steps" condition="int">1</parameter> 2683<parameter name="stepsbetweensamples" condition="int">1</parameter> 2684<parameter name="store_configs" condition="int">0</parameter> 2685<parameter name="storeconfigs" condition="int">0</parameter> 2686<parameter name="sub_steps" condition="int">20</parameter> 2687<parameter name="substeps" condition="int">20</parameter> 2688<parameter name="tau" condition="au">5.0000000000e-01</parameter> 2689<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 2690<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 2691<parameter name="use_drift" condition="string">yes</parameter> 2692<parameter name="usedrift" condition="string">yes</parameter> 2693<parameter name="walkers" condition="int">16</parameter> 2694<parameter name="warmup_steps" condition="int">25</parameter> 2695<parameter name="warmupsteps" condition="int">25</parameter> 2696 DumpConfig==false Nothing (configurations, state) will be saved. 2697 Walker Samples are dumped every 1 steps. 2698</vmc> 2699 2700 TraceManager::put() 1 2701 traces requested : 1 2702 method allows traces : 0 2703 traces available : 0 2704 2705 EstimatorManager::add replace LocalEnergy estimator. 2706 2707 TraceManager::put() 1 2708 traces requested : 0 2709 method allows traces : 0 2710 traces available : 0 2711 2712 EstimatorManager::add replace LocalEnergy estimator. 2713<optimization-report> 2714<vmc stage="main" blocks="250"> 2715 Cannot make clones again. Use existing 16 clones 2716 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2717 Total Sample Size =128000 2718 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2719==================================================== 2720 SimpleFixedNodeBranch::finalize after a VMC block 2721 QMC counter = 5 2722 time step = 0.5 2723 reference energy = -17.2679 2724 reference variance = 0.389385 2725==================================================== 2726 Execution time = 2.0272560964e+01 2727</vmc> 2728<opt stage="setup"> 2729 <log> 2730 Reading configurations from h5FileRoot H2O.s005 2731 QMCCostFunctionOMP is created with 16 2732 Loading configuration from MCWalkerConfiguration::SampleStack 2733 number of walkers before load 16 2734 Using Nonlocal PP in Opt: NonLocalECP 2735 number of walkers after load: 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 2736Using buffers for temporary storage in QMCCostFunction. 2737 2738Memory usage: 2739Linear method (approx matrix usage: 4*N^2): 2.0160320000e+00 MB 2740Deriv,HDerivRecord: 2.4096000000e+01 MB 2741Buffer memory cost: MB/walker MB/total 2742Orbitals only: 2.4320000000e-03 9.7280000000e+00 2743Orbitals + dervs: 1.2160000000e-02 4.8640000000e+01 2744Inverse: 2.5600000000e-04 1.0240000000e+00 2745Determinants: 2.6928000000e-02 1.0771200000e+02 2746 VMC Eavg = -8.1891964251e+00 2747 VMC Evar = 4.8791917068e+02 2748 Total weights = 1.2800000000e+05 2749 Execution time = 4.0346585275e+00 2750 </log> 2751</opt> 2752<opt stage="main" walkers="128000"> 2753 <log> 2754Iteration: 1/1 2755od_largest 6.8202933185e+07 2756 stabilityBase -6.0000000000e+00 2757 stabilizerScale 4.9432990783e+00 2758 Using XS:-6.0000000000e+00 0 0 2759ERROR CostFunction-> Number of Effective Walkers is too small 1.0355629661e+00 2760ERROR CostFunction-> Number of Effective Walkers is too small 9.4264125928e+01 2761ERROR CostFunction-> Number of Effective Walkers is too small 1.0223575575e+00 2762ERROR CostFunction-> Number of Effective Walkers is too small 1.0023774876e+00 2763ERROR CostFunction-> Number of Effective Walkers is too small 1.0766759024e+00 2764ERROR CostFunction-> Number of Effective Walkers is too small 1.0223575575e+00 2765 Failed Step. Largest LM parameter change:2.5253315606e+01 2766ERROR Using XS:-1.0567009217e+00 1 0 2767ERROR CostFunction-> Number of Effective Walkers is too small 1.8904871437e+00 2768ERROR CostFunction-> Number of Effective Walkers is too small 1.4203364192e+03 2769ERROR CostFunction-> Number of Effective Walkers is too small 1.3738769119e+00 2770ERROR CostFunction-> Number of Effective Walkers is too small 1.2138013895e+00 2771ERROR CostFunction-> Number of Effective Walkers is too small 1.4957830983e+00 2772ERROR CostFunction-> Number of Effective Walkers is too small 1.3738769119e+00 2773 Failed Step. Largest LM parameter change:3.8648005949e+01 2774ERROR Using XS:3.8865981566e+00 2 0 2775 Good Step. Largest LM parameter change:2.6311697803e-01 2776 OldCost: -1.6387631037e+01 NewCost: -1.6388610741e+01 Delta Cost:-9.7970412617e-04 2777 Current ene: -1.7260253278e+01 2778 Current var: 1.7259744969e-01 2779 Current ene_urw: -1.7260181205e+01 2780 Current var_urw: 1.8574733548e-01 2781Setting new Parameters 2782ERROR Execution time = 8.7921090493e+01 2783 </log> 2784 <optVariables href="H2O.s005.opt.xml"> 2785CSFcoeff_1 -3.1412974997e-02 3 1 ON 0 2786CSFcoeff_2 2.5433095443e-02 3 1 ON 1 2787CSFcoeff_3 -1.3926140946e-02 3 1 ON 2 2788CSFcoeff_4 1.7285603719e-02 3 1 ON 3 2789CSFcoeff_5 -1.7794170050e-02 3 1 ON 4 2790CSFcoeff_6 -2.0892332071e-02 3 1 ON 5 2791CSFcoeff_7 7.9482094036e-03 3 1 ON 6 2792CSFcoeff_8 9.5652982235e-03 3 1 ON 7 2793CSFcoeff_9 -1.5642553925e-02 3 1 ON 8 2794CSFcoeff_10 -1.5803707199e-02 3 1 ON 9 2795CSFcoeff_11 -1.3590099792e-02 3 1 ON 10 2796CSFcoeff_12 1.2261115681e-02 3 1 ON 11 2797CSFcoeff_13 3.1032516118e-02 3 1 ON 12 2798CSFcoeff_14 -1.4676677311e-02 3 1 ON 13 2799CSFcoeff_15 -1.5235992565e-02 3 1 ON 14 2800CSFcoeff_16 -1.5667887809e-02 3 1 ON 15 2801CSFcoeff_17 8.4732996504e-03 3 1 ON 16 2802CSFcoeff_18 -1.2948615342e-02 3 1 ON 17 2803CSFcoeff_19 -2.0739114306e-02 3 1 ON 18 2804CSFcoeff_20 -9.7287750126e-03 3 1 ON 19 2805CSFcoeff_21 1.1938966473e-02 3 1 ON 20 2806CSFcoeff_22 -1.4384561245e-02 3 1 ON 21 2807CSFcoeff_23 9.3115374015e-03 3 1 ON 22 2808CSFcoeff_24 -1.1567941492e-02 3 1 ON 23 2809CSFcoeff_25 7.4047598144e-03 3 1 ON 24 2810CSFcoeff_26 1.6398461383e-03 3 1 ON 25 2811CSFcoeff_27 -9.7154650156e-03 3 1 ON 26 2812CSFcoeff_28 -1.6458923126e-03 3 1 ON 27 2813CSFcoeff_29 -1.1200449923e-02 3 1 ON 28 2814CSFcoeff_30 1.1293251543e-02 3 1 ON 29 2815CSFcoeff_31 -8.4749748816e-03 3 1 ON 30 2816CSFcoeff_32 -3.1993930040e-03 3 1 ON 31 2817CSFcoeff_33 8.9805725190e-03 3 1 ON 32 2818CSFcoeff_34 -6.1203207277e-03 3 1 ON 33 2819CSFcoeff_35 9.2793142144e-03 3 1 ON 34 2820CSFcoeff_36 -3.5369800352e-03 3 1 ON 35 2821CSFcoeff_37 5.9598033944e-03 3 1 ON 36 2822CSFcoeff_38 -6.9257051685e-03 3 1 ON 37 2823CSFcoeff_39 7.4292512246e-03 3 1 ON 38 2824CSFcoeff_40 -1.1879417969e-02 3 1 ON 39 2825CSFcoeff_41 3.0529296546e-03 3 1 ON 40 2826CSFcoeff_42 -4.8367708889e-03 3 1 ON 41 2827CSFcoeff_43 8.2776944056e-03 3 1 ON 42 2828CSFcoeff_44 -7.4048550843e-03 3 1 ON 43 2829CSFcoeff_45 -1.4490598126e-02 3 1 ON 44 2830CSFcoeff_46 -3.8277583756e-03 3 1 ON 45 2831CSFcoeff_47 6.3428177148e-03 3 1 ON 46 2832CSFcoeff_48 -7.1813826774e-03 3 1 ON 47 2833CSFcoeff_49 5.6517027253e-03 3 1 ON 48 2834CSFcoeff_50 -2.9062539701e-03 3 1 ON 49 2835CSFcoeff_51 1.6963028029e-03 3 1 ON 50 2836CSFcoeff_52 -2.2109625362e-03 3 1 ON 51 2837CSFcoeff_53 -4.6638019656e-03 3 1 ON 52 2838CSFcoeff_54 -7.6756432174e-03 3 1 ON 53 2839CSFcoeff_55 1.5085285560e-03 3 1 ON 54 2840CSFcoeff_56 -2.4380965046e-05 3 1 ON 55 2841CSFcoeff_57 -6.1275254275e-03 3 1 ON 56 2842CSFcoeff_58 -5.1210705931e-03 3 1 ON 57 2843CSFcoeff_59 7.2385521244e-03 3 1 ON 58 2844CSFcoeff_60 -2.3431233768e-03 3 1 ON 59 2845CSFcoeff_61 2.9374843831e-03 3 1 ON 60 2846CSFcoeff_62 -4.2105844226e-03 3 1 ON 61 2847CSFcoeff_63 1.3165624474e-03 3 1 ON 62 2848CSFcoeff_64 7.7534069293e-03 3 1 ON 63 2849CSFcoeff_65 -4.6984894860e-03 3 1 ON 64 2850CSFcoeff_66 -5.7983917068e-03 3 1 ON 65 2851CSFcoeff_67 2.1282116933e-03 3 1 ON 66 2852CSFcoeff_68 -4.7389513055e-03 3 1 ON 67 2853CSFcoeff_69 -3.3918580091e-03 3 1 ON 68 2854CSFcoeff_70 -5.4914692970e-03 3 1 ON 69 2855CSFcoeff_71 1.3074571931e-03 3 1 ON 70 2856CSFcoeff_72 -4.3040897432e-03 3 1 ON 71 2857CSFcoeff_73 -3.4401595637e-03 3 1 ON 72 2858CSFcoeff_74 4.2077959707e-03 3 1 ON 73 2859CSFcoeff_75 -2.1519107337e-03 3 1 ON 74 2860CSFcoeff_76 -5.8983988364e-03 3 1 ON 75 2861CSFcoeff_77 4.8206745290e-03 3 1 ON 76 2862CSFcoeff_78 1.3421139330e-02 3 1 ON 77 2863CSFcoeff_79 4.4664670232e-03 3 1 ON 78 2864CSFcoeff_80 -1.5799648437e-03 3 1 ON 79 2865CSFcoeff_81 -2.9724794793e-03 3 1 ON 80 2866CSFcoeff_82 -1.9640328198e-03 3 1 ON 81 2867CSFcoeff_83 4.7199333359e-03 3 1 ON 82 2868CSFcoeff_84 1.3696550020e-03 3 1 ON 83 2869CSFcoeff_85 6.0387123313e-03 3 1 ON 84 2870CSFcoeff_86 3.4973074608e-03 3 1 ON 85 2871CSFcoeff_87 3.5903740023e-03 3 1 ON 86 2872CSFcoeff_88 -3.2808660821e-03 3 1 ON 87 2873CSFcoeff_89 -4.0873580129e-03 3 1 ON 88 2874CSFcoeff_90 -1.2967544140e-03 3 1 ON 89 2875CSFcoeff_91 4.0251287712e-03 3 1 ON 90 2876CSFcoeff_92 1.9852346070e-03 3 1 ON 91 2877CSFcoeff_93 1.8956099138e-03 3 1 ON 92 2878CSFcoeff_94 6.2050165551e-03 3 1 ON 93 2879CSFcoeff_95 -3.4471016057e-03 3 1 ON 94 2880CSFcoeff_96 -1.8882545410e-03 3 1 ON 95 2881CSFcoeff_97 4.6394278098e-04 3 1 ON 96 2882CSFcoeff_98 -1.3418014147e-03 3 1 ON 97 2883CSFcoeff_99 4.4144406433e-03 3 1 ON 98 2884CSFcoeff_100 1.0582800547e-02 3 1 ON 99 2885CSFcoeff_101 -6.8333878704e-03 3 1 ON 100 2886CSFcoeff_102 -3.4863366773e-04 3 1 ON 101 2887CSFcoeff_103 1.0045229538e-03 3 1 ON 102 2888CSFcoeff_104 -2.3496020004e-03 3 1 ON 103 2889CSFcoeff_105 1.7145102059e-03 3 1 ON 104 2890CSFcoeff_106 -1.5357597519e-03 3 1 ON 105 2891CSFcoeff_107 9.2614224534e-03 3 1 ON 106 2892uu_0 4.2397517716e-01 1 1 ON 107 2893uu_1 2.7500090858e-01 1 1 ON 108 2894uu_2 1.8686830994e-01 1 1 ON 109 2895uu_3 1.3879951243e-01 1 1 ON 110 2896uu_4 9.5384601103e-02 1 1 ON 111 2897uu_5 6.4263315693e-02 1 1 ON 112 2898uu_6 4.0942410970e-02 1 1 ON 113 2899uu_7 2.9287496592e-02 1 1 ON 114 2900uu_8 -1.1260268199e-02 1 1 ON 115 2901uu_9 -2.6625820644e-02 1 1 ON 116 2902ud_0 7.4226124592e-01 1 1 ON 117 2903ud_1 4.3906852871e-01 1 1 ON 118 2904ud_2 2.8760055778e-01 1 1 ON 119 2905ud_3 2.2717020227e-01 1 1 ON 120 2906ud_4 2.0640578076e-01 1 1 ON 121 2907ud_5 1.8649542106e-01 1 1 ON 122 2908ud_6 1.5525760106e-01 1 1 ON 123 2909ud_7 1.2418797068e-01 1 1 ON 124 2910ud_8 8.1683219423e-02 1 1 ON 125 2911ud_9 7.3235387927e-02 1 1 ON 126 2912eO_0 -3.5484498885e+00 1 1 ON 127 2913eO_1 -3.2295024835e+00 1 1 ON 128 2914eO_2 -2.4392077490e+00 1 1 ON 129 2915eO_3 -1.5358369126e+00 1 1 ON 130 2916eO_4 -7.3985992755e-01 1 1 ON 131 2917eO_5 -2.4298114283e-01 1 1 ON 132 2918eO_6 -1.8372789785e-01 1 1 ON 133 2919eO_7 -5.7571510872e-02 1 1 ON 134 2920eO_8 -2.3801308218e-01 1 1 ON 135 2921eO_9 9.9339896454e-02 1 1 ON 136 2922eH_0 -6.0499764911e-01 1 1 ON 137 2923eH_1 -5.8795362877e-01 1 1 ON 138 2924eH_2 -5.7694779244e-01 1 1 ON 139 2925eH_3 -4.9871729750e-01 1 1 ON 140 2926eH_4 -3.9977689573e-01 1 1 ON 141 2927eH_5 -3.4921118284e-01 1 1 ON 142 2928eH_6 -3.6898600172e-01 1 1 ON 143 2929eH_7 -3.5298747094e-01 1 1 ON 144 2930eH_8 -2.7637755792e-01 1 1 ON 145 2931eH_9 -1.5915779252e-01 1 1 ON 146 2932uuO_0 8.5200541762e-06 1 1 ON 147 2933uuO_1 -4.4678657754e-06 1 1 ON 148 2934uuO_2 -1.2484314109e-05 1 1 ON 149 2935uuO_3 -1.0196221039e-05 1 1 ON 150 2936uuO_4 -1.7746811251e-06 1 1 ON 151 2937uuO_5 7.1587855591e-06 1 1 ON 152 2938uuO_6 -2.9459960577e-05 1 1 ON 153 2939uuO_7 1.5519893117e-05 1 1 ON 154 2940uuO_8 1.1496065339e-06 1 1 ON 155 2941uuO_9 1.5230618360e-05 1 1 ON 156 2942uuO_10 -9.0916488064e-06 1 1 ON 157 2943uuO_11 -1.7363167277e-06 1 1 ON 158 2944uuO_12 -1.3383974271e-06 1 1 ON 159 2945uuO_13 4.4275064919e-06 1 1 ON 160 2946uuO_14 1.9912320914e-06 1 1 ON 161 2947uuO_15 -2.1232723215e-08 1 1 ON 162 2948uuO_16 -3.1155419501e-06 1 1 ON 163 2949uuO_17 5.9228350829e-06 1 1 ON 164 2950uuO_18 3.7698950948e-06 1 1 ON 165 2951uuO_19 -9.2946233722e-09 1 1 ON 166 2952uuO_20 -2.2137961903e-06 1 1 ON 167 2953uuO_21 -1.2241987680e-06 1 1 ON 168 2954uuO_22 1.3538874933e-07 1 1 ON 169 2955uuO_23 1.9840232805e-06 1 1 ON 170 2956uuO_24 1.3990390897e-07 1 1 ON 171 2957uuO_25 -2.9383831235e-08 1 1 ON 172 2958udO_0 2.3398094249e-06 1 1 ON 173 2959udO_1 1.6533447011e-05 1 1 ON 174 2960udO_2 1.2394057959e-05 1 1 ON 175 2961udO_3 -7.4088646573e-06 1 1 ON 176 2962udO_4 -3.5181192560e-06 1 1 ON 177 2963udO_5 5.5055665232e-06 1 1 ON 178 2964udO_6 2.5666165652e-05 1 1 ON 179 2965udO_7 -1.9500031232e-06 1 1 ON 180 2966udO_8 1.3533118848e-05 1 1 ON 181 2967udO_9 -1.4833378752e-05 1 1 ON 182 2968udO_10 -4.8821584893e-06 1 1 ON 183 2969udO_11 -1.0602371797e-05 1 1 ON 184 2970udO_12 -4.0785187952e-06 1 1 ON 185 2971udO_13 3.1367075345e-06 1 1 ON 186 2972udO_14 2.4398183725e-06 1 1 ON 187 2973udO_15 1.7036004008e-07 1 1 ON 188 2974udO_16 3.5392464609e-05 1 1 ON 189 2975udO_17 -6.5736194832e-06 1 1 ON 190 2976udO_18 8.2815052033e-06 1 1 ON 191 2977udO_19 1.5338070985e-06 1 1 ON 192 2978udO_20 -7.8798900282e-06 1 1 ON 193 2979udO_21 -1.1118298181e-06 1 1 ON 194 2980udO_22 -1.1135146623e-07 1 1 ON 195 2981udO_23 3.7959521553e-06 1 1 ON 196 2982udO_24 -1.6142950634e-07 1 1 ON 197 2983udO_25 3.7831819149e-08 1 1 ON 198 2984uuH_0 2.4452455426e-06 1 1 ON 199 2985uuH_1 5.1692642989e-06 1 1 ON 200 2986uuH_2 6.1971965497e-06 1 1 ON 201 2987uuH_3 1.4338201115e-06 1 1 ON 202 2988uuH_4 -3.9087296585e-07 1 1 ON 203 2989uuH_5 -6.0924625728e-08 1 1 ON 204 2990uuH_6 9.0557316584e-06 1 1 ON 205 2991uuH_7 -7.5156527551e-07 1 1 ON 206 2992uuH_8 5.5482892503e-06 1 1 ON 207 2993uuH_9 -1.1095232107e-05 1 1 ON 208 2994uuH_10 3.3122915430e-06 1 1 ON 209 2995uuH_11 -1.1534354615e-05 1 1 ON 210 2996uuH_12 -3.5099741695e-07 1 1 ON 211 2997uuH_13 8.8966358811e-07 1 1 ON 212 2998uuH_14 2.2123816539e-07 1 1 ON 213 2999uuH_15 2.7477457052e-08 1 1 ON 214 3000uuH_16 2.4135170246e-05 1 1 ON 215 3001uuH_17 -1.1929214832e-05 1 1 ON 216 3002uuH_18 1.2710528508e-05 1 1 ON 217 3003uuH_19 -1.2499199992e-06 1 1 ON 218 3004uuH_20 -5.7768620745e-06 1 1 ON 219 3005uuH_21 -1.3295200529e-06 1 1 ON 220 3006uuH_22 2.3214479345e-07 1 1 ON 221 3007uuH_23 1.8360435823e-06 1 1 ON 222 3008uuH_24 8.3746898011e-08 1 1 ON 223 3009uuH_25 -3.7934028402e-08 1 1 ON 224 3010udH_0 1.1361109017e-06 1 1 ON 225 3011udH_1 -1.0424065692e-05 1 1 ON 226 3012udH_2 -7.7449572293e-07 1 1 ON 227 3013udH_3 -2.3226223536e-06 1 1 ON 228 3014udH_4 -2.0870594252e-06 1 1 ON 229 3015udH_5 1.6190006323e-06 1 1 ON 230 3016udH_6 -1.4929892343e-05 1 1 ON 231 3017udH_7 9.6773904241e-06 1 1 ON 232 3018udH_8 7.0295793638e-06 1 1 ON 233 3019udH_9 7.8607627265e-06 1 1 ON 234 3020udH_10 -3.2873969544e-06 1 1 ON 235 3021udH_11 -5.7870190476e-06 1 1 ON 236 3022udH_12 -2.2140637470e-06 1 1 ON 237 3023udH_13 5.4462081310e-06 1 1 ON 238 3024udH_14 2.7485708179e-06 1 1 ON 239 3025udH_15 -6.0659512929e-08 1 1 ON 240 3026udH_16 -3.8328369473e-06 1 1 ON 241 3027udH_17 6.9832652570e-06 1 1 ON 242 3028udH_18 2.9943241880e-06 1 1 ON 243 3029udH_19 2.4709242719e-07 1 1 ON 244 3030udH_20 -2.7048635821e-06 1 1 ON 245 3031udH_21 -9.1718038018e-07 1 1 ON 246 3032udH_22 1.3261624740e-07 1 1 ON 247 3033udH_23 1.1796652427e-06 1 1 ON 248 3034udH_24 9.5496831070e-08 1 1 ON 249 3035udH_25 -3.5975455420e-08 1 1 ON 250 3036 </optVariables> 3037 Restore the number of walkers to 16, removing 234 walkers. 3038</opt> 3039</optimization-report> 3040 QMC Execution time = 8.8220883190e+01 secs 3041 Reusing QMCFixedSampleLinearOptimize 3042 Using QMCCostFunctionOMP::QMCCostFunctionOMP 3043 3044========================================================= 3045 Start QMCFixedSampleLinearOptimize 3046 File Root H2O.s006 append = no 3047========================================================= 3048 Skip QMCDriver::putQMCInfo 3049 Resetting Properties of the walkers 1 x 14 3050 3051========================================================= 3052 Start VMCSingleOMP 3053 File Root H2O.s006 append = no 3054========================================================= 3055Using existing walkers 3056 Resetting Properties of the walkers 1 x 14 3057 3058<vmc function="put"> 3059 qmc_counter=6 my_counter=6 3060 time step = 5.0000000000e-01 3061 blocks = 250 3062 steps = 1 3063 substeps = 20 3064 current = 0 3065 target samples = 1.2800000000e+05 3066 walkers/mpi = 16 3067 3068 stepsbetweensamples = 1 3069<parameter name="blocks" condition="int">250</parameter> 3070<parameter name="check_properties" condition="int">100</parameter> 3071<parameter name="checkproperties" condition="int">100</parameter> 3072<parameter name="current" condition="int">0</parameter> 3073<parameter name="dmcwalkersperthread" condition="real">2.5000000000e+02</parameter> 3074<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 3075<parameter name="record_configs" condition="int">0</parameter> 3076<parameter name="record_walkers" condition="int">1</parameter> 3077<parameter name="recordconfigs" condition="int">0</parameter> 3078<parameter name="recordwalkers" condition="int">1</parameter> 3079<parameter name="rewind" condition="int">0</parameter> 3080<parameter name="samples" condition="real">1.2800000000e+05</parameter> 3081<parameter name="samplesperthread" condition="real">2.5000000000e+02</parameter> 3082<parameter name="steps" condition="int">1</parameter> 3083<parameter name="stepsbetweensamples" condition="int">1</parameter> 3084<parameter name="store_configs" condition="int">0</parameter> 3085<parameter name="storeconfigs" condition="int">0</parameter> 3086<parameter name="sub_steps" condition="int">20</parameter> 3087<parameter name="substeps" condition="int">20</parameter> 3088<parameter name="tau" condition="au">5.0000000000e-01</parameter> 3089<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 3090<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 3091<parameter name="use_drift" condition="string">yes</parameter> 3092<parameter name="usedrift" condition="string">yes</parameter> 3093<parameter name="walkers" condition="int">16</parameter> 3094<parameter name="warmup_steps" condition="int">25</parameter> 3095<parameter name="warmupsteps" condition="int">25</parameter> 3096 DumpConfig==false Nothing (configurations, state) will be saved. 3097 Walker Samples are dumped every 1 steps. 3098</vmc> 3099 3100 TraceManager::put() 1 3101 traces requested : 1 3102 method allows traces : 0 3103 traces available : 0 3104 3105 EstimatorManager::add replace LocalEnergy estimator. 3106 3107 TraceManager::put() 1 3108 traces requested : 0 3109 method allows traces : 0 3110 traces available : 0 3111 3112 EstimatorManager::add replace LocalEnergy estimator. 3113<optimization-report> 3114<vmc stage="main" blocks="250"> 3115 Cannot make clones again. Use existing 16 clones 3116 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 3117 Total Sample Size =128000 3118 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 3119==================================================== 3120 SimpleFixedNodeBranch::finalize after a VMC block 3121 QMC counter = 6 3122 time step = 0.5 3123 reference energy = -17.2478 3124 reference variance = 0.458356 3125==================================================== 3126 Execution time = 2.0249893736e+01 3127</vmc> 3128<opt stage="setup"> 3129 <log> 3130 Reading configurations from h5FileRoot H2O.s006 3131 QMCCostFunctionOMP is created with 16 3132 Loading configuration from MCWalkerConfiguration::SampleStack 3133 number of walkers before load 16 3134 Using Nonlocal PP in Opt: NonLocalECP 3135 number of walkers after load: 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 3136Using buffers for temporary storage in QMCCostFunction. 3137 3138Memory usage: 3139Linear method (approx matrix usage: 4*N^2): 2.0160320000e+00 MB 3140Deriv,HDerivRecord: 2.4096000000e+01 MB 3141Buffer memory cost: MB/walker MB/total 3142Orbitals only: 2.4320000000e-03 9.7280000000e+00 3143Orbitals + dervs: 1.2160000000e-02 4.8640000000e+01 3144Inverse: 2.5600000000e-04 1.0240000000e+00 3145Determinants: 2.6928000000e-02 1.0771200000e+02 3146 VMC Eavg = -4.3550346354e+00 3147 VMC Evar = 1.0045431893e+03 3148 Total weights = 1.2800000000e+05 3149 Execution time = 4.0388267013e+00 3150 </log> 3151</opt> 3152<opt stage="main" walkers="128000"> 3153 <log> 3154Iteration: 1/1 3155od_largest 6.2528820980e+08 3156 stabilityBase -6.0000000000e+00 3157 stabilizerScale 5.2507446474e+00 3158 Using XS:-6.0000000000e+00 0 0 3159ERROR CostFunction-> Number of Effective Walkers is too small 1.6888091407e+03 3160ERROR CostFunction-> Number of Effective Walkers is too small 1.2300291753e+03 3161ERROR CostFunction-> Number of Effective Walkers is too small 1.0000034579e+00 3162ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000396e+00 3163ERROR CostFunction-> Number of Effective Walkers is too small 1.0000390432e+00 3164ERROR CostFunction-> Number of Effective Walkers is too small 1.0000034579e+00 3165 Failed Step. Largest LM parameter change:3.2147823403e+02 3166ERROR Using XS:-7.4925535258e-01 1 0 3167ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 3168ERROR CostFunction-> Number of Effective Walkers is too small 3.9103607359e+03 3169ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 3170ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 3171ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 3172ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000000e+00 3173 Failed Step. Largest LM parameter change:5.6820063791e+03 3174ERROR Using XS:4.5014892948e+00 2 0 3175 Good Step. Largest LM parameter change:6.9419944535e-01 3176 OldCost: -1.6387658453e+01 NewCost: -1.6388352458e+01 Delta Cost:-6.9400493634e-04 3177 Current ene: -1.7259853505e+01 3178 Current var: 1.7016743714e-01 3179 Current ene_urw: -1.7259394375e+01 3180 Current var_urw: 1.6979421002e-01 3181Setting new Parameters 3182ERROR Execution time = 8.7895788607e+01 3183 </log> 3184 <optVariables href="H2O.s006.opt.xml"> 3185CSFcoeff_1 -3.1396108832e-02 3 1 ON 0 3186CSFcoeff_2 2.5088692144e-02 3 1 ON 1 3187CSFcoeff_3 -1.3475602835e-02 3 1 ON 2 3188CSFcoeff_4 1.6609127994e-02 3 1 ON 3 3189CSFcoeff_5 -1.7048180131e-02 3 1 ON 4 3190CSFcoeff_6 -2.0504996721e-02 3 1 ON 5 3191CSFcoeff_7 7.6720034102e-03 3 1 ON 6 3192CSFcoeff_8 8.4758686353e-03 3 1 ON 7 3193CSFcoeff_9 -1.5707126249e-02 3 1 ON 8 3194CSFcoeff_10 -1.5235416006e-02 3 1 ON 9 3195CSFcoeff_11 -1.2561088000e-02 3 1 ON 10 3196CSFcoeff_12 1.1550397981e-02 3 1 ON 11 3197CSFcoeff_13 3.1279036675e-02 3 1 ON 12 3198CSFcoeff_14 -1.4359677942e-02 3 1 ON 13 3199CSFcoeff_15 -1.4494711449e-02 3 1 ON 14 3200CSFcoeff_16 -1.5592644723e-02 3 1 ON 15 3201CSFcoeff_17 9.0283465227e-03 3 1 ON 16 3202CSFcoeff_18 -1.2082679386e-02 3 1 ON 17 3203CSFcoeff_19 -2.0127331474e-02 3 1 ON 18 3204CSFcoeff_20 -9.9752554181e-03 3 1 ON 19 3205CSFcoeff_21 1.2174012165e-02 3 1 ON 20 3206CSFcoeff_22 -1.4385896782e-02 3 1 ON 21 3207CSFcoeff_23 8.2119719466e-03 3 1 ON 22 3208CSFcoeff_24 -1.1893698936e-02 3 1 ON 23 3209CSFcoeff_25 7.3617938491e-03 3 1 ON 24 3210CSFcoeff_26 1.6896823963e-03 3 1 ON 25 3211CSFcoeff_27 -9.2619965798e-03 3 1 ON 26 3212CSFcoeff_28 -2.7972171634e-03 3 1 ON 27 3213CSFcoeff_29 -1.0887331061e-02 3 1 ON 28 3214CSFcoeff_30 1.0395687261e-02 3 1 ON 29 3215CSFcoeff_31 -8.7768592226e-03 3 1 ON 30 3216CSFcoeff_32 -3.0860801041e-03 3 1 ON 31 3217CSFcoeff_33 9.0067779010e-03 3 1 ON 32 3218CSFcoeff_34 -5.9192905052e-03 3 1 ON 33 3219CSFcoeff_35 8.2529772085e-03 3 1 ON 34 3220CSFcoeff_36 -3.0682122252e-03 3 1 ON 35 3221CSFcoeff_37 7.2841957094e-03 3 1 ON 36 3222CSFcoeff_38 -5.8899259620e-03 3 1 ON 37 3223CSFcoeff_39 7.6530275140e-03 3 1 ON 38 3224CSFcoeff_40 -1.2194641172e-02 3 1 ON 39 3225CSFcoeff_41 2.9874095957e-03 3 1 ON 40 3226CSFcoeff_42 -4.6028016069e-03 3 1 ON 41 3227CSFcoeff_43 8.7039134265e-03 3 1 ON 42 3228CSFcoeff_44 -7.6740582724e-03 3 1 ON 43 3229CSFcoeff_45 -1.4708408946e-02 3 1 ON 44 3230CSFcoeff_46 -3.7295311866e-03 3 1 ON 45 3231CSFcoeff_47 7.2439085627e-03 3 1 ON 46 3232CSFcoeff_48 -7.5294488055e-03 3 1 ON 47 3233CSFcoeff_49 5.7923992356e-03 3 1 ON 48 3234CSFcoeff_50 -2.9463705305e-03 3 1 ON 49 3235CSFcoeff_51 2.9656475101e-03 3 1 ON 50 3236CSFcoeff_52 -2.0630684331e-03 3 1 ON 51 3237CSFcoeff_53 -3.8884474209e-03 3 1 ON 52 3238CSFcoeff_54 -6.5808832462e-03 3 1 ON 53 3239CSFcoeff_55 8.7771924316e-04 3 1 ON 54 3240CSFcoeff_56 2.1675159034e-04 3 1 ON 55 3241CSFcoeff_57 -5.9918828776e-03 3 1 ON 56 3242CSFcoeff_58 -4.0374991880e-03 3 1 ON 57 3243CSFcoeff_59 7.4139026008e-03 3 1 ON 58 3244CSFcoeff_60 -2.3041560405e-03 3 1 ON 59 3245CSFcoeff_61 2.8651616178e-03 3 1 ON 60 3246CSFcoeff_62 -3.4976257627e-03 3 1 ON 61 3247CSFcoeff_63 1.0058203441e-03 3 1 ON 62 3248CSFcoeff_64 7.2935317851e-03 3 1 ON 63 3249CSFcoeff_65 -4.5959302371e-03 3 1 ON 64 3250CSFcoeff_66 -5.5267423790e-03 3 1 ON 65 3251CSFcoeff_67 2.3585812162e-03 3 1 ON 66 3252CSFcoeff_68 -5.0800139846e-03 3 1 ON 67 3253CSFcoeff_69 -3.4282471325e-03 3 1 ON 68 3254CSFcoeff_70 -5.8454681538e-03 3 1 ON 69 3255CSFcoeff_71 1.5722635629e-03 3 1 ON 70 3256CSFcoeff_72 -3.5095993696e-03 3 1 ON 71 3257CSFcoeff_73 -3.3236551217e-03 3 1 ON 72 3258CSFcoeff_74 5.0562496994e-03 3 1 ON 73 3259CSFcoeff_75 -2.6382094341e-03 3 1 ON 74 3260CSFcoeff_76 -6.1559708868e-03 3 1 ON 75 3261CSFcoeff_77 5.0295640261e-03 3 1 ON 76 3262CSFcoeff_78 1.3363588476e-02 3 1 ON 77 3263CSFcoeff_79 3.9318410201e-03 3 1 ON 78 3264CSFcoeff_80 -2.1705714337e-03 3 1 ON 79 3265CSFcoeff_81 -2.7021956402e-03 3 1 ON 80 3266CSFcoeff_82 -3.3796660352e-03 3 1 ON 81 3267CSFcoeff_83 4.1292568182e-03 3 1 ON 82 3268CSFcoeff_84 1.0931141707e-03 3 1 ON 83 3269CSFcoeff_85 5.5667989796e-03 3 1 ON 84 3270CSFcoeff_86 3.6606140437e-03 3 1 ON 85 3271CSFcoeff_87 4.3112483766e-03 3 1 ON 86 3272CSFcoeff_88 -2.9449488304e-03 3 1 ON 87 3273CSFcoeff_89 -3.9358376685e-03 3 1 ON 88 3274CSFcoeff_90 -2.7833600124e-03 3 1 ON 89 3275CSFcoeff_91 5.4139953546e-03 3 1 ON 90 3276CSFcoeff_92 2.0333805031e-03 3 1 ON 91 3277CSFcoeff_93 2.0618834529e-03 3 1 ON 92 3278CSFcoeff_94 4.5149446245e-03 3 1 ON 93 3279CSFcoeff_95 -3.6623055358e-03 3 1 ON 94 3280CSFcoeff_96 -3.1370058641e-03 3 1 ON 95 3281CSFcoeff_97 1.5121715504e-04 3 1 ON 96 3282CSFcoeff_98 -1.2529035895e-03 3 1 ON 97 3283CSFcoeff_99 3.2314575810e-03 3 1 ON 98 3284CSFcoeff_100 1.0468547547e-02 3 1 ON 99 3285CSFcoeff_101 -6.9597795396e-03 3 1 ON 100 3286CSFcoeff_102 -8.5988952333e-04 3 1 ON 101 3287CSFcoeff_103 -9.5860536660e-04 3 1 ON 102 3288CSFcoeff_104 -1.9140753384e-03 3 1 ON 103 3289CSFcoeff_105 1.9846750320e-03 3 1 ON 104 3290CSFcoeff_106 -1.2130516141e-03 3 1 ON 105 3291CSFcoeff_107 8.6765847377e-03 3 1 ON 106 3292uu_0 4.4580310349e-01 1 1 ON 107 3293uu_1 2.9580039565e-01 1 1 ON 108 3294uu_2 2.1340583599e-01 1 1 ON 109 3295uu_3 1.5972926201e-01 1 1 ON 110 3296uu_4 1.1430026670e-01 1 1 ON 111 3297uu_5 7.5971425783e-02 1 1 ON 112 3298uu_6 5.7409861249e-02 1 1 ON 113 3299uu_7 3.3929623268e-02 1 1 ON 114 3300uu_8 1.2525205029e-02 1 1 ON 115 3301uu_9 -3.0537098368e-02 1 1 ON 116 3302ud_0 7.3488747765e-01 1 1 ON 117 3303ud_1 4.3112296803e-01 1 1 ON 118 3304ud_2 2.7648050180e-01 1 1 ON 119 3305ud_3 2.1191391617e-01 1 1 ON 120 3306ud_4 1.8886417163e-01 1 1 ON 121 3307ud_5 1.6779318148e-01 1 1 ON 122 3308ud_6 1.3984617274e-01 1 1 ON 123 3309ud_7 1.0084650756e-01 1 1 ON 124 3310ud_8 6.5448696822e-02 1 1 ON 125 3311ud_9 4.2311382430e-02 1 1 ON 126 3312eO_0 -3.0465968102e+00 1 1 ON 127 3313eO_1 -2.7188343207e+00 1 1 ON 128 3314eO_2 -1.9029934910e+00 1 1 ON 129 3315eO_3 -9.6077234903e-01 1 1 ON 130 3316eO_4 -1.2206753894e-01 1 1 ON 131 3317eO_5 4.2652046972e-01 1 1 ON 132 3318eO_6 5.0154580068e-01 1 1 ON 133 3319eO_7 6.1283165903e-01 1 1 ON 134 3320eO_8 4.5618636317e-01 1 1 ON 135 3321eO_9 4.9872617785e-01 1 1 ON 136 3322eH_0 -5.8178668044e-01 1 1 ON 137 3323eH_1 -5.6194393054e-01 1 1 ON 138 3324eH_2 -5.4947741183e-01 1 1 ON 139 3325eH_3 -4.6625377579e-01 1 1 ON 140 3326eH_4 -3.6429541307e-01 1 1 ON 141 3327eH_5 -3.1216964553e-01 1 1 ON 142 3328eH_6 -3.3017911106e-01 1 1 ON 143 3329eH_7 -3.1967225116e-01 1 1 ON 144 3330eH_8 -2.3373481853e-01 1 1 ON 145 3331eH_9 -9.3386806563e-02 1 1 ON 146 3332uuO_0 6.6394452930e-06 1 1 ON 147 3333uuO_1 1.2042049493e-05 1 1 ON 148 3334uuO_2 1.0986737206e-06 1 1 ON 149 3335uuO_3 -1.0533646082e-05 1 1 ON 150 3336uuO_4 -2.9445565764e-06 1 1 ON 151 3337uuO_5 6.9090186761e-06 1 1 ON 152 3338uuO_6 1.8211547795e-05 1 1 ON 153 3339uuO_7 -1.6328392955e-05 1 1 ON 154 3340uuO_8 4.8479550611e-06 1 1 ON 155 3341uuO_9 -1.8015651447e-05 1 1 ON 156 3342uuO_10 -9.7119552595e-06 1 1 ON 157 3343uuO_11 6.2627070821e-06 1 1 ON 158 3344uuO_12 -2.3918502713e-06 1 1 ON 159 3345uuO_13 1.5333494490e-05 1 1 ON 160 3346uuO_14 3.1131880622e-07 1 1 ON 161 3347uuO_15 2.4557463404e-07 1 1 ON 162 3348uuO_16 3.3962084898e-05 1 1 ON 163 3349uuO_17 8.2157409180e-06 1 1 ON 164 3350uuO_18 -6.0149196734e-06 1 1 ON 165 3351uuO_19 1.5790693822e-06 1 1 ON 166 3352uuO_20 -1.3378401295e-05 1 1 ON 167 3353uuO_21 1.4617989403e-06 1 1 ON 168 3354uuO_22 -3.2591224101e-07 1 1 ON 169 3355uuO_23 4.9403057271e-06 1 1 ON 170 3356uuO_24 -6.0986328625e-07 1 1 ON 171 3357uuO_25 1.0058022467e-07 1 1 ON 172 3358udO_0 1.0390079988e-07 1 1 ON 173 3359udO_1 2.0114629860e-05 1 1 ON 174 3360udO_2 1.6640366199e-05 1 1 ON 175 3361udO_3 -7.7749866898e-06 1 1 ON 176 3362udO_4 -4.2512390521e-06 1 1 ON 177 3363udO_5 5.5955744201e-06 1 1 ON 178 3364udO_6 3.7040190230e-05 1 1 ON 179 3365udO_7 -1.1130034419e-05 1 1 ON 180 3366udO_8 1.5693919587e-05 1 1 ON 181 3367udO_9 -1.9931208086e-05 1 1 ON 182 3368udO_10 -5.5950181501e-06 1 1 ON 183 3369udO_11 -6.5363408433e-06 1 1 ON 184 3370udO_12 -5.4369041865e-06 1 1 ON 185 3371udO_13 6.4840370417e-06 1 1 ON 186 3372udO_14 2.8762663123e-06 1 1 ON 187 3373udO_15 2.6565312924e-07 1 1 ON 188 3374udO_16 3.5859041093e-05 1 1 ON 189 3375udO_17 -1.0205510441e-06 1 1 ON 190 3376udO_18 2.2767618831e-06 1 1 ON 191 3377udO_19 3.0399681529e-06 1 1 ON 192 3378udO_20 -8.9532080953e-06 1 1 ON 193 3379udO_21 -3.2923164967e-07 1 1 ON 194 3380udO_22 -3.5289187516e-07 1 1 ON 195 3381udO_23 4.0612696009e-06 1 1 ON 196 3382udO_24 -3.2532265272e-07 1 1 ON 197 3383udO_25 8.5283023991e-08 1 1 ON 198 3384uuH_0 9.8535667843e-07 1 1 ON 199 3385uuH_1 2.2958400553e-05 1 1 ON 200 3386uuH_2 1.0218600234e-05 1 1 ON 201 3387uuH_3 -5.0142526601e-06 1 1 ON 202 3388uuH_4 -1.5152354610e-06 1 1 ON 203 3389uuH_5 -1.5361601996e-06 1 1 ON 204 3390uuH_6 3.8425431614e-05 1 1 ON 205 3391uuH_7 -1.8837851081e-05 1 1 ON 206 3392uuH_8 4.5059187794e-06 1 1 ON 207 3393uuH_9 -2.6288576097e-05 1 1 ON 208 3394uuH_10 -2.0333812134e-06 1 1 ON 209 3395uuH_11 -1.9049347515e-06 1 1 ON 210 3396uuH_12 -1.7593913172e-07 1 1 ON 211 3397uuH_13 7.4934443502e-06 1 1 ON 212 3398uuH_14 -1.5275861556e-06 1 1 ON 213 3399uuH_15 1.6285914260e-07 1 1 ON 214 3400uuH_16 3.6572972995e-05 1 1 ON 215 3401uuH_17 -8.7875442891e-06 1 1 ON 216 3402uuH_18 5.4579829442e-06 1 1 ON 217 3403uuH_19 -8.3168878919e-07 1 1 ON 218 3404uuH_20 -9.6794956682e-06 1 1 ON 219 3405uuH_21 2.6656743064e-07 1 1 ON 220 3406uuH_22 3.2301839755e-08 1 1 ON 221 3407uuH_23 2.8578630657e-06 1 1 ON 222 3408uuH_24 -2.9559478552e-07 1 1 ON 223 3409uuH_25 2.3862441251e-08 1 1 ON 224 3410udH_0 -3.1394340183e-06 1 1 ON 225 3411udH_1 -1.2909557284e-05 1 1 ON 226 3412udH_2 3.4001761568e-06 1 1 ON 227 3413udH_3 3.1902648750e-06 1 1 ON 228 3414udH_4 -1.0085402219e-06 1 1 ON 229 3415udH_5 1.7535138569e-06 1 1 ON 230 3416udH_6 -8.8504690421e-06 1 1 ON 231 3417udH_7 3.0195692646e-06 1 1 ON 232 3418udH_8 2.7856703110e-06 1 1 ON 233 3419udH_9 7.4084634343e-06 1 1 ON 234 3420udH_10 1.2537177060e-06 1 1 ON 235 3421udH_11 -3.8512238317e-06 1 1 ON 236 3422udH_12 -5.9191855634e-07 1 1 ON 237 3423udH_13 -8.5011698464e-07 1 1 ON 238 3424udH_14 1.9997074981e-07 1 1 ON 239 3425udH_15 4.7855753442e-08 1 1 ON 240 3426udH_16 1.2169160465e-06 1 1 ON 241 3427udH_17 -3.2023171231e-06 1 1 ON 242 3428udH_18 2.9023816120e-06 1 1 ON 243 3429udH_19 -1.1679411173e-07 1 1 ON 244 3430udH_20 -1.4174201338e-06 1 1 ON 245 3431udH_21 -1.1110145000e-07 1 1 ON 246 3432udH_22 1.9963932799e-08 1 1 ON 247 3433udH_23 8.2423071891e-07 1 1 ON 248 3434udH_24 -7.5996750113e-08 1 1 ON 249 3435udH_25 2.1910678171e-09 1 1 ON 250 3436 </optVariables> 3437 Restore the number of walkers to 16, removing 234 walkers. 3438</opt> 3439</optimization-report> 3440 QMC Execution time = 8.8192619477e+01 secs 3441 Reusing QMCFixedSampleLinearOptimize 3442 Using QMCCostFunctionOMP::QMCCostFunctionOMP 3443 3444========================================================= 3445 Start QMCFixedSampleLinearOptimize 3446 File Root H2O.s007 append = no 3447========================================================= 3448 Skip QMCDriver::putQMCInfo 3449 Resetting Properties of the walkers 1 x 14 3450 3451========================================================= 3452 Start VMCSingleOMP 3453 File Root H2O.s007 append = no 3454========================================================= 3455Using existing walkers 3456 Resetting Properties of the walkers 1 x 14 3457 3458<vmc function="put"> 3459 qmc_counter=7 my_counter=7 3460 time step = 5.0000000000e-01 3461 blocks = 250 3462 steps = 1 3463 substeps = 20 3464 current = 0 3465 target samples = 1.2800000000e+05 3466 walkers/mpi = 16 3467 3468 stepsbetweensamples = 1 3469<parameter name="blocks" condition="int">250</parameter> 3470<parameter name="check_properties" condition="int">100</parameter> 3471<parameter name="checkproperties" condition="int">100</parameter> 3472<parameter name="current" condition="int">0</parameter> 3473<parameter name="dmcwalkersperthread" condition="real">2.5000000000e+02</parameter> 3474<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 3475<parameter name="record_configs" condition="int">0</parameter> 3476<parameter name="record_walkers" condition="int">1</parameter> 3477<parameter name="recordconfigs" condition="int">0</parameter> 3478<parameter name="recordwalkers" condition="int">1</parameter> 3479<parameter name="rewind" condition="int">0</parameter> 3480<parameter name="samples" condition="real">1.2800000000e+05</parameter> 3481<parameter name="samplesperthread" condition="real">2.5000000000e+02</parameter> 3482<parameter name="steps" condition="int">1</parameter> 3483<parameter name="stepsbetweensamples" condition="int">1</parameter> 3484<parameter name="store_configs" condition="int">0</parameter> 3485<parameter name="storeconfigs" condition="int">0</parameter> 3486<parameter name="sub_steps" condition="int">20</parameter> 3487<parameter name="substeps" condition="int">20</parameter> 3488<parameter name="tau" condition="au">5.0000000000e-01</parameter> 3489<parameter name="time_step" condition="au">5.0000000000e-01</parameter> 3490<parameter name="timestep" condition="au">5.0000000000e-01</parameter> 3491<parameter name="use_drift" condition="string">yes</parameter> 3492<parameter name="usedrift" condition="string">yes</parameter> 3493<parameter name="walkers" condition="int">16</parameter> 3494<parameter name="warmup_steps" condition="int">25</parameter> 3495<parameter name="warmupsteps" condition="int">25</parameter> 3496 DumpConfig==false Nothing (configurations, state) will be saved. 3497 Walker Samples are dumped every 1 steps. 3498</vmc> 3499 3500 TraceManager::put() 1 3501 traces requested : 1 3502 method allows traces : 0 3503 traces available : 0 3504 3505 EstimatorManager::add replace LocalEnergy estimator. 3506 3507 TraceManager::put() 1 3508 traces requested : 0 3509 method allows traces : 0 3510 traces available : 0 3511 3512 EstimatorManager::add replace LocalEnergy estimator. 3513<optimization-report> 3514<vmc stage="main" blocks="250"> 3515 Cannot make clones again. Use existing 16 clones 3516 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 3517 Total Sample Size =128000 3518 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 3519==================================================== 3520 SimpleFixedNodeBranch::finalize after a VMC block 3521 QMC counter = 7 3522 time step = 0.5 3523 reference energy = -17.275 3524 reference variance = 0.386165 3525==================================================== 3526 Execution time = 2.0220868485e+01 3527</vmc> 3528<opt stage="setup"> 3529 <log> 3530 Reading configurations from h5FileRoot H2O.s007 3531 QMCCostFunctionOMP is created with 16 3532 Loading configuration from MCWalkerConfiguration::SampleStack 3533 number of walkers before load 16 3534 Using Nonlocal PP in Opt: NonLocalECP 3535 number of walkers after load: 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 250 3536Using buffers for temporary storage in QMCCostFunction. 3537 3538Memory usage: 3539Linear method (approx matrix usage: 4*N^2): 2.0160320000e+00 MB 3540Deriv,HDerivRecord: 2.4096000000e+01 MB 3541Buffer memory cost: MB/walker MB/total 3542Orbitals only: 2.4320000000e-03 9.7280000000e+00 3543Orbitals + dervs: 1.2160000000e-02 4.8640000000e+01 3544Inverse: 2.5600000000e-04 1.0240000000e+00 3545Determinants: 2.6928000000e-02 1.0771200000e+02 3546 VMC Eavg = -2.5197553079e+00 3547 VMC Evar = 1.3234252935e+03 3548 Total weights = 1.2800000000e+05 3549 Execution time = 4.0370537700e+00 3550 </log> 3551</opt> 3552<opt stage="main" walkers="128000"> 3553 <log> 3554Iteration: 1/1 3555od_largest 3.4807430320e+07 3556 stabilityBase -6.0000000000e+00 3557 stabilizerScale 5.2507446474e+00 3558 Using XS:-6.0000000000e+00 0 0 3559ERROR CostFunction-> Number of Effective Walkers is too small 1.9224335321e+00 3560ERROR CostFunction-> Number of Effective Walkers is too small 1.1279960089e+00 3561ERROR CostFunction-> Number of Effective Walkers is too small 1.0004469810e+00 3562ERROR CostFunction-> Number of Effective Walkers is too small 1.0000218766e+00 3563ERROR CostFunction-> Number of Effective Walkers is too small 1.0019289327e+00 3564ERROR CostFunction-> Number of Effective Walkers is too small 1.0004469810e+00 3565 Failed Step. Largest LM parameter change:1.0189976939e+02 3566ERROR Using XS:-7.4925535258e-01 1 0 3567ERROR CostFunction-> Number of Effective Walkers is too small 1.8279368126e+03 3568ERROR CostFunction-> Number of Effective Walkers is too small 3.1965197217e+02 3569ERROR CostFunction-> Number of Effective Walkers is too small 1.0000002256e+00 3570ERROR CostFunction-> Number of Effective Walkers is too small 1.0000000002e+00 3571ERROR CostFunction-> Number of Effective Walkers is too small 1.0000100676e+00 3572ERROR CostFunction-> Number of Effective Walkers is too small 1.0000002256e+00 3573 Failed Step. Largest LM parameter change:2.5769862077e+01 3574ERROR Using XS:4.5014892948e+00 2 0 3575 Good Step. Largest LM parameter change:1.8214750991e-01 3576 OldCost: -1.6387114446e+01 NewCost: -1.6387604274e+01 Delta Cost:-4.8982732480e-04 3577 Current ene: -1.7258789826e+01 3578 Current var: 1.6492123140e-01 3579 Current ene_urw: -1.7258568928e+01 3580 Current var_urw: 1.6417530246e-01 3581Setting new Parameters 3582ERROR Execution time = 8.7975619089e+01 3583 </log> 3584 <optVariables href="H2O.s007.opt.xml"> 3585CSFcoeff_1 -3.1325670342e-02 3 1 ON 0 3586CSFcoeff_2 2.4594826999e-02 3 1 ON 1 3587CSFcoeff_3 -1.2916063058e-02 3 1 ON 2 3588CSFcoeff_4 1.7067215222e-02 3 1 ON 3 3589CSFcoeff_5 -1.7066442202e-02 3 1 ON 4 3590CSFcoeff_6 -1.9806316970e-02 3 1 ON 5 3591CSFcoeff_7 8.1305045155e-03 3 1 ON 6 3592CSFcoeff_8 8.9056094018e-03 3 1 ON 7 3593CSFcoeff_9 -1.5092972261e-02 3 1 ON 8 3594CSFcoeff_10 -1.5510447150e-02 3 1 ON 9 3595CSFcoeff_11 -1.2378967313e-02 3 1 ON 10 3596CSFcoeff_12 1.1120352751e-02 3 1 ON 11 3597CSFcoeff_13 3.0985952669e-02 3 1 ON 12 3598CSFcoeff_14 -1.4466715668e-02 3 1 ON 13 3599CSFcoeff_15 -1.4725749896e-02 3 1 ON 14 3600CSFcoeff_16 -1.5035012401e-02 3 1 ON 15 3601CSFcoeff_17 9.5967511857e-03 3 1 ON 16 3602CSFcoeff_18 -1.1917589685e-02 3 1 ON 17 3603CSFcoeff_19 -1.9631117413e-02 3 1 ON 18 3604CSFcoeff_20 -9.7887310036e-03 3 1 ON 19 3605CSFcoeff_21 1.2230470723e-02 3 1 ON 20 3606CSFcoeff_22 -1.4215331312e-02 3 1 ON 21 3607CSFcoeff_23 8.8021980006e-03 3 1 ON 22 3608CSFcoeff_24 -1.1100673588e-02 3 1 ON 23 3609CSFcoeff_25 7.6595282473e-03 3 1 ON 24 3610CSFcoeff_26 1.5949748716e-03 3 1 ON 25 3611CSFcoeff_27 -8.6898494246e-03 3 1 ON 26 3612CSFcoeff_28 -2.1273088492e-03 3 1 ON 27 3613CSFcoeff_29 -1.1431004422e-02 3 1 ON 28 3614CSFcoeff_30 9.7400948561e-03 3 1 ON 29 3615CSFcoeff_31 -8.5033692823e-03 3 1 ON 30 3616CSFcoeff_32 -3.1109099252e-03 3 1 ON 31 3617CSFcoeff_33 9.0304724854e-03 3 1 ON 32 3618CSFcoeff_34 -6.0673878191e-03 3 1 ON 33 3619CSFcoeff_35 7.8292837953e-03 3 1 ON 34 3620CSFcoeff_36 -3.1221456320e-03 3 1 ON 35 3621CSFcoeff_37 7.8183557039e-03 3 1 ON 36 3622CSFcoeff_38 -6.3488166150e-03 3 1 ON 37 3623CSFcoeff_39 7.0558937379e-03 3 1 ON 38 3624CSFcoeff_40 -1.2403033267e-02 3 1 ON 39 3625CSFcoeff_41 3.2334807477e-03 3 1 ON 40 3626CSFcoeff_42 -4.4951056024e-03 3 1 ON 41 3627CSFcoeff_43 9.0243084580e-03 3 1 ON 42 3628CSFcoeff_44 -6.6582177747e-03 3 1 ON 43 3629CSFcoeff_45 -1.4523396884e-02 3 1 ON 44 3630CSFcoeff_46 -3.5328486057e-03 3 1 ON 45 3631CSFcoeff_47 6.6779193337e-03 3 1 ON 46 3632CSFcoeff_48 -7.6611765884e-03 3 1 ON 47 3633CSFcoeff_49 6.5135543941e-03 3 1 ON 48 3634CSFcoeff_50 -3.5109294435e-03 3 1 ON 49 3635CSFcoeff_51 2.1032394679e-03 3 1 ON 50 3636CSFcoeff_52 -2.1702829500e-03 3 1 ON 51 3637CSFcoeff_53 -3.8729366982e-03 3 1 ON 52 3638CSFcoeff_54 -5.9358768258e-03 3 1 ON 53 3639CSFcoeff_55 9.9125652474e-04 3 1 ON 54 3640CSFcoeff_56 5.0085258343e-04 3 1 ON 55 3641CSFcoeff_57 -5.7640588949e-03 3 1 ON 56 3642CSFcoeff_58 -4.5612327661e-03 3 1 ON 57 3643CSFcoeff_59 7.3221389260e-03 3 1 ON 58 3644CSFcoeff_60 -2.1558110528e-03 3 1 ON 59 3645CSFcoeff_61 3.2046877159e-03 3 1 ON 60 3646CSFcoeff_62 -3.3812973327e-03 3 1 ON 61 3647CSFcoeff_63 8.0861300474e-04 3 1 ON 62 3648CSFcoeff_64 7.9936387734e-03 3 1 ON 63 3649CSFcoeff_65 -3.8391618393e-03 3 1 ON 64 3650CSFcoeff_66 -4.8340663533e-03 3 1 ON 65 3651CSFcoeff_67 2.5672530412e-03 3 1 ON 66 3652CSFcoeff_68 -4.6185146042e-03 3 1 ON 67 3653CSFcoeff_69 -3.9157785836e-03 3 1 ON 68 3654CSFcoeff_70 -5.9900106185e-03 3 1 ON 69 3655CSFcoeff_71 1.4703787808e-03 3 1 ON 70 3656CSFcoeff_72 -3.8299636660e-03 3 1 ON 71 3657CSFcoeff_73 -3.0698535824e-03 3 1 ON 72 3658CSFcoeff_74 4.8037548802e-03 3 1 ON 73 3659CSFcoeff_75 -2.1260547720e-03 3 1 ON 74 3660CSFcoeff_76 -6.5419031508e-03 3 1 ON 75 3661CSFcoeff_77 5.1564387178e-03 3 1 ON 76 3662CSFcoeff_78 1.3345417794e-02 3 1 ON 77 3663CSFcoeff_79 3.7030849330e-03 3 1 ON 78 3664CSFcoeff_80 -1.7451395974e-03 3 1 ON 79 3665CSFcoeff_81 -2.5110291030e-03 3 1 ON 80 3666CSFcoeff_82 -3.3076614143e-03 3 1 ON 81 3667CSFcoeff_83 4.0359838239e-03 3 1 ON 82 3668CSFcoeff_84 1.2529078351e-03 3 1 ON 83 3669CSFcoeff_85 5.9998145231e-03 3 1 ON 84 3670CSFcoeff_86 3.7043378893e-03 3 1 ON 85 3671CSFcoeff_87 3.7250126755e-03 3 1 ON 86 3672CSFcoeff_88 -2.2702864340e-03 3 1 ON 87 3673CSFcoeff_89 -3.6503299551e-03 3 1 ON 88 3674CSFcoeff_90 -3.7017533835e-03 3 1 ON 89 3675CSFcoeff_91 4.9780344425e-03 3 1 ON 90 3676CSFcoeff_92 1.3505281329e-03 3 1 ON 91 3677CSFcoeff_93 1.5474568322e-03 3 1 ON 92 3678CSFcoeff_94 5.1392257567e-03 3 1 ON 93 3679CSFcoeff_95 -3.6269902904e-03 3 1 ON 94 3680CSFcoeff_96 -3.9777997831e-03 3 1 ON 95 3681CSFcoeff_97 2.8866003621e-04 3 1 ON 96 3682CSFcoeff_98 -1.1453822949e-03 3 1 ON 97 3683CSFcoeff_99 3.5177517865e-03 3 1 ON 98 3684CSFcoeff_100 1.0035747256e-02 3 1 ON 99 3685CSFcoeff_101 -5.6707230162e-03 3 1 ON 100 3686CSFcoeff_102 -1.6028082395e-03 3 1 ON 101 3687CSFcoeff_103 -5.5465698508e-04 3 1 ON 102 3688CSFcoeff_104 -2.1441693101e-03 3 1 ON 103 3689CSFcoeff_105 2.5409573497e-03 3 1 ON 104 3690CSFcoeff_106 -1.2638971370e-03 3 1 ON 105 3691CSFcoeff_107 8.8239896208e-03 3 1 ON 106 3692uu_0 4.7958837815e-01 1 1 ON 107 3693uu_1 3.4093345289e-01 1 1 ON 108 3694uu_2 2.5907304080e-01 1 1 ON 109 3695uu_3 2.1256800921e-01 1 1 ON 110 3696uu_4 1.7113857062e-01 1 1 ON 111 3697uu_5 1.3452738973e-01 1 1 ON 112 3698uu_6 1.0933167764e-01 1 1 ON 113 3699uu_7 9.3083322142e-02 1 1 ON 114 3700uu_8 6.3600952149e-02 1 1 ON 115 3701uu_9 5.4218449693e-02 1 1 ON 116 3702ud_0 7.2185065750e-01 1 1 ON 117 3703ud_1 4.1531278165e-01 1 1 ON 118 3704ud_2 2.5681594980e-01 1 1 ON 119 3705ud_3 1.9291731398e-01 1 1 ON 120 3706ud_4 1.6722003598e-01 1 1 ON 121 3707ud_5 1.4310686070e-01 1 1 ON 122 3708ud_6 1.1398337867e-01 1 1 ON 123 3709ud_7 7.1824820229e-02 1 1 ON 124 3710ud_8 4.2633396982e-02 1 1 ON 125 3711ud_9 1.1732979501e-02 1 1 ON 126 3712eO_0 -3.1938907680e+00 1 1 ON 127 3713eO_1 -2.8676558346e+00 1 1 ON 128 3714eO_2 -2.0570504964e+00 1 1 ON 129 3715eO_3 -1.0953001802e+00 1 1 ON 130 3716eO_4 -2.2588275123e-01 1 1 ON 131 3717eO_5 3.1399889680e-01 1 1 ON 132 3718eO_6 3.8271651262e-01 1 1 ON 133 3719eO_7 5.0476594227e-01 1 1 ON 134 3720eO_8 2.7403885327e-01 1 1 ON 135 3721eO_9 4.1099782414e-01 1 1 ON 136 3722eH_0 -5.7481072802e-01 1 1 ON 137 3723eH_1 -5.5969440143e-01 1 1 ON 138 3724eH_2 -5.4784024968e-01 1 1 ON 139 3725eH_3 -4.6291212134e-01 1 1 ON 140 3726eH_4 -3.6430995092e-01 1 1 ON 141 3727eH_5 -3.1373476011e-01 1 1 ON 142 3728eH_6 -3.3385457483e-01 1 1 ON 143 3729eH_7 -3.1305538810e-01 1 1 ON 144 3730eH_8 -2.3358752158e-01 1 1 ON 145 3731eH_9 -8.8851357389e-02 1 1 ON 146 3732uuO_0 9.2179377696e-06 1 1 ON 147 3733uuO_1 -2.9176675385e-06 1 1 ON 148 3734uuO_2 -1.2864199657e-05 1 1 ON 149 3735uuO_3 -1.1948245565e-05 1 1 ON 150 3736uuO_4 -2.5895432642e-06 1 1 ON 151 3737uuO_5 7.9828391162e-06 1 1 ON 152 3738uuO_6 -2.9481316875e-05 1 1 ON 153 3739uuO_7 1.5840169186e-05 1 1 ON 154 3740uuO_8 3.8251955173e-06 1 1 ON 155 3741uuO_9 1.4485143485e-05 1 1 ON 156 3742uuO_10 -1.0966135704e-05 1 1 ON 157 3743uuO_11 -1.2637682370e-06 1 1 ON 158 3744uuO_12 -2.8606758614e-06 1 1 ON 159 3745uuO_13 8.3137217375e-06 1 1 ON 160 3746uuO_14 3.6475847139e-06 1 1 ON 161 3747uuO_15 -4.4728750294e-08 1 1 ON 162 3748uuO_16 -5.9019997863e-06 1 1 ON 163 3749uuO_17 1.2798178436e-05 1 1 ON 164 3750uuO_18 1.7720309887e-06 1 1 ON 165 3751uuO_19 9.7023809219e-07 1 1 ON 166 3752uuO_20 -3.0964199283e-06 1 1 ON 167 3753uuO_21 -1.6185866953e-06 1 1 ON 168 3754uuO_22 1.2511122036e-07 1 1 ON 169 3755uuO_23 2.3917358876e-06 1 1 ON 170 3756uuO_24 2.4975039731e-07 1 1 ON 171 3757uuO_25 -5.0845819856e-08 1 1 ON 172 3758udO_0 -7.5153930211e-07 1 1 ON 173 3759udO_1 1.6767341443e-05 1 1 ON 174 3760udO_2 1.4682567066e-05 1 1 ON 175 3761udO_3 -7.6560572390e-06 1 1 ON 176 3762udO_4 -4.0831421940e-06 1 1 ON 177 3763udO_5 5.6578334610e-06 1 1 ON 178 3764udO_6 2.6712048920e-05 1 1 ON 179 3765udO_7 -3.0089258165e-06 1 1 ON 180 3766udO_8 1.4838909851e-05 1 1 ON 181 3767udO_9 -1.1019686010e-05 1 1 ON 182 3768udO_10 -5.3233837943e-06 1 1 ON 183 3769udO_11 -8.2033094751e-06 1 1 ON 184 3770udO_12 -4.9970241155e-06 1 1 ON 185 3771udO_13 3.1568637250e-06 1 1 ON 186 3772udO_14 2.9592539804e-06 1 1 ON 187 3773udO_15 2.1824997439e-07 1 1 ON 188 3774udO_16 2.4475614861e-05 1 1 ON 189 3775udO_17 -1.7845099292e-06 1 1 ON 190 3776udO_18 4.0641106034e-06 1 1 ON 191 3777udO_19 2.5532498377e-06 1 1 ON 192 3778udO_20 -5.1577739508e-06 1 1 ON 193 3779udO_21 -8.0565635171e-07 1 1 ON 194 3780udO_22 -2.4489464071e-07 1 1 ON 195 3781udO_23 2.9636032041e-06 1 1 ON 196 3782udO_24 -1.6561072269e-07 1 1 ON 197 3783udO_25 5.4340817056e-08 1 1 ON 198 3784uuH_0 1.7976472506e-06 1 1 ON 199 3785uuH_1 1.2503100317e-05 1 1 ON 200 3786uuH_2 7.2018502720e-06 1 1 ON 201 3787uuH_3 7.3404045893e-08 1 1 ON 202 3788uuH_4 -1.4076434362e-07 1 1 ON 203 3789uuH_5 -6.1101462460e-07 1 1 ON 204 3790uuH_6 2.2412242366e-05 1 1 ON 205 3791uuH_7 -1.2215523502e-05 1 1 ON 206 3792uuH_8 1.6825081930e-06 1 1 ON 207 3793uuH_9 -1.7902090232e-05 1 1 ON 208 3794uuH_10 2.2748289922e-06 1 1 ON 209 3795uuH_11 -4.9080830804e-06 1 1 ON 210 3796uuH_12 6.9257741511e-07 1 1 ON 211 3797uuH_13 1.5977862048e-06 1 1 ON 212 3798uuH_14 -1.7910898720e-06 1 1 ON 213 3799uuH_15 1.2109070386e-07 1 1 ON 214 3800uuH_16 3.1530368131e-05 1 1 ON 215 3801uuH_17 -1.4197255652e-05 1 1 ON 216 3802uuH_18 8.9305788006e-06 1 1 ON 217 3803uuH_19 -1.2913006928e-06 1 1 ON 218 3804uuH_20 -7.0520115747e-06 1 1 ON 219 3805uuH_21 -2.9155606976e-07 1 1 ON 220 3806uuH_22 1.1141711438e-07 1 1 ON 221 3807uuH_23 2.1917624951e-06 1 1 ON 222 3808uuH_24 -1.4118477763e-07 1 1 ON 223 3809uuH_25 1.4620716917e-09 1 1 ON 224 3810udH_0 -1.5198148895e-06 1 1 ON 225 3811udH_1 -1.4584095379e-05 1 1 ON 226 3812udH_2 8.3383350579e-07 1 1 ON 227 3813udH_3 2.8025300283e-06 1 1 ON 228 3814udH_4 -8.7323029550e-07 1 1 ON 229 3815udH_5 1.7241305565e-06 1 1 ON 230 3816udH_6 -1.5123155597e-05 1 1 ON 231 3817udH_7 5.8972198575e-06 1 1 ON 232 3818udH_8 2.8445509015e-06 1 1 ON 233 3819udH_9 1.0585193467e-05 1 1 ON 234 3820udH_10 1.0776018863e-06 1 1 ON 235 3821udH_11 -4.5988516433e-06 1 1 ON 236 3822udH_12 -8.0972416133e-07 1 1 ON 237 3823udH_13 -7.3865980579e-07 1 1 ON 238 3824udH_14 8.4122731160e-07 1 1 ON 239 3825udH_15 6.8085432875e-09 1 1 ON 240 3826udH_16 -3.1038057829e-06 1 1 ON 241 3827udH_17 -1.3766130504e-06 1 1 ON 242 3828udH_18 3.5823109909e-06 1 1 ON 243 3829udH_19 -1.2132009668e-07 1 1 ON 244 3830udH_20 -6.8495863724e-07 1 1 ON 245 3831udH_21 -4.9819008598e-07 1 1 ON 246 3832udH_22 7.7426148520e-08 1 1 ON 247 3833udH_23 6.0210845825e-07 1 1 ON 248 3834udH_24 2.5884383685e-08 1 1 ON 249 3835udH_25 -1.7838310620e-08 1 1 ON 250 3836 </optVariables> 3837 Restore the number of walkers to 16, removing 234 walkers. 3838</opt> 3839</optimization-report> 3840 QMC Execution time = 8.8272835693e+01 secs 3841 3842========================================================= 3843 Start VMCSingleOMP 3844 File Root H2O.s008 append = no 3845========================================================= 3846 Using the current 16 walkers. 3847 Total number of walkers: 5.1200000000e+02 3848 Total weight: 5.1200000000e+02 3849 Resetting Properties of the walkers 1 x 14 3850 3851<vmc function="put"> 3852 qmc_counter=0 my_counter=0 3853 time step = 3.0000000000e-01 3854 blocks = 100 3855 steps = 1 3856 substeps = 20 3857 current = 0 3858 target samples = 0.0000000000e+00 3859 walkers/mpi = 16 3860 3861 stepsbetweensamples = 101 3862<parameter name="blocks" condition="int">100</parameter> 3863<parameter name="check_properties" condition="int">100</parameter> 3864<parameter name="checkproperties" condition="int">100</parameter> 3865<parameter name="current" condition="int">0</parameter> 3866<parameter name="dmcwalkersperthread" condition="real">0.0000000000e+00</parameter> 3867<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 3868<parameter name="record_configs" condition="int">0</parameter> 3869<parameter name="record_walkers" condition="int">101</parameter> 3870<parameter name="recordconfigs" condition="int">0</parameter> 3871<parameter name="recordwalkers" condition="int">101</parameter> 3872<parameter name="rewind" condition="int">0</parameter> 3873<parameter name="samples" condition="real">0.0000000000e+00</parameter> 3874<parameter name="samplesperthread" condition="real">0.0000000000e+00</parameter> 3875<parameter name="steps" condition="int">1</parameter> 3876<parameter name="stepsbetweensamples" condition="int">101</parameter> 3877<parameter name="store_configs" condition="int">0</parameter> 3878<parameter name="storeconfigs" condition="int">0</parameter> 3879<parameter name="sub_steps" condition="int">20</parameter> 3880<parameter name="substeps" condition="int">20</parameter> 3881<parameter name="tau" condition="au">3.0000000000e-01</parameter> 3882<parameter name="time_step" condition="au">3.0000000000e-01</parameter> 3883<parameter name="timestep" condition="au">3.0000000000e-01</parameter> 3884<parameter name="use_drift" condition="string">yes</parameter> 3885<parameter name="usedrift" condition="string">yes</parameter> 3886<parameter name="walkers" condition="int">16</parameter> 3887<parameter name="warmup_steps" condition="int">100</parameter> 3888<parameter name="warmupsteps" condition="int">100</parameter> 3889 DumpConfig==false Nothing (configurations, state) will be saved. 3890 Walker Samples are dumped every 101 steps. 3891</vmc> 3892 3893 TraceManager::put() 1 3894 traces requested : 0 3895 method allows traces : 1 3896 traces available : 0 3897 3898 EstimatorManager::add replace LocalEnergy estimator. 3899 Cannot make clones again. Use existing 16 clones 3900 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 3901 PbyP moves with drift, using VMCUpdatePbyPWithDriftFast 3902 3903 Total Sample Size =0 3904 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 3905 Anonymous Buffer size per walker 5667 3906MEMORY increase 0 MB VMCSingleOMP::resetRun 3907==================================================== 3908 SimpleFixedNodeBranch::finalize after a VMC block 3909 QMC counter = 8 3910 time step = 0.3 3911 reference energy = -17.2321 3912 reference variance = 0.366651 3913==================================================== 3914 QMC Execution time = 1.4479784986e+01 secs 3915Creating DMCMP for the qmc driver 3916 3917========================================================= 3918 Start DMCOMP 3919 File Root H2O.s009 append = no 3920========================================================= 3921Using existing walkers 3922 Resetting Properties of the walkers 1 x 14 3923 3924 TraceManager::put() 1 3925 traces requested : 0 3926 method allows traces : 1 3927 traces available : 0 3928 3929 EstimatorManager::add replace LocalEnergy estimator. 3930 DMCOMP::resetUpdateEngines 3931 Cannot make clones again. Use existing 16 clones 3932 Total number of walkers: 5.1200000000e+02 3933 Total weight: 5.1200000000e+02 3934 Creating WalkerController: target number of walkers = 960 3935 Using WalkerControlMPI for dynamic population control. 3936 START ALL OVER 3937 WalkerControlBase parameters 3938 maxCopy = 2 3939 Max Walkers per node 61 3940 Min Walkers per node 7 3941 QMC counter = 9 3942 time step = 1.0000000000e-02 3943 effective time step = 1.0000000000e-02 3944 trial energy = -1.7232141784e+01 3945 reference energy = -1.7232141784e+01 3946 Feedback = 1.0000000000e+00 3947 reference variance = 3.6665131873e-01 3948 target walkers = 960 3949 branch cutoff = 5.0000000000e+01 7.5000000000e+01 3950 Max and mimum walkers per node= 61 7 3951 QMC Status (BranchMode) = 0000001101 3952 Total number of walkers: 1.0240000000e+03 3953 Total weight: 1.0240000000e+03 3954 Initial partition of walkers on a node: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 3955 Updates by particle-by-particle moves using fast gradient version 3956 DMC moves are rejected when a node crossing is detected 3957SimpleFixedNodeBranch::checkParameters 3958 Average Energy of a population = -17.2359 3959 Energy Variance = 0.367205 3960 3961 Fluctuating population 3962 Persisent walkers are killed after 1 MC sweeps 3963 BranchInterval = 1 3964 Steps per block = 100 3965 Number of blocks = 100 3966 3967 DMC Engine Initialization = 5.2031187500e-02 secs 3968 3969 Warmup is completed after 100 3970 3971 TauEff = 9.8827476997e-03 3972 TauEff/Tau = 9.8827476997e-01 3973 Etrial = -1.7302237998e+01 3974 Running average of energy = -1.7268306005e+01 3975 Variance = 1.8423218623e-01 3976branch cutoff = 1.0000000000e+01 1.5000000000e+01 3977==================================================== 3978 SimpleFixedNodeBranch::finalize after a DMC block 3979 QMC counter = 9 3980 time step = 0.01 3981 effective time step = 0.00988782 3982 trial energy = -17.2621 3983 reference energy = -17.2674 3984 reference variance = 0.184232 3985 target walkers = 960 3986 branch cutoff = 10 15 3987 Max and mimum walkers per node= 61 7 3988 Feedback = 1 3989 QMC Status (BranchMode) = 0000001111 3990==================================================== 3991 QMC Execution time = 2.4130838003e+02 secs 3992 Total Execution time = 1.0351319718e+03 secs 3993 3994========================================================= 3995 A new xml input file : H2O.s009.cont.xml 3996