1 Input file(s): opt.in.xml 2 3===================================================== 4 QMCPACK 1.0.0 5 6 (c) Copyright 2003- QMCPACK developers 7 8 Subversion branch 6936 9 Last modified 2016-05-23 14:12:59 +0000 (Mon, 23 May 2016) 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 19 Input XML = opt.in.xml 20 21 Project = opt 22 date = 2016-06-06 19:26:19 UTC 23 host = Q02-I2-J01.vesta.itd 24 user = krogel 25 26 DO NOT READ DENSITY 27 Offset for the random number seeds based on time 603 28 Random number offset = 603 seeds = 4451-8999 29 Create Global SuperCell 30 Simulation cell radius = 9.448631 31 Wigner-Seitz radius = 9.448631 32<unitcell> 33<parameter name="lattice"> 34 18.8972613300 0.0000000000 0.0000000000 35 0.0000000000 18.8972613300 0.0000000000 36 0.0000000000 0.0000000000 18.8972613300 37</parameter> 38<parameter name="bconds"> n n n </parameter> 39<note> 40Volume (A^3) = 6748.3345843151 41Reciprocal vectors without 2*pi. 42g_1 = 0.0529177209 0.0000000000 0.0000000000 43g_2 = 0.0000000000 0.0529177209 0.0000000000 44g_3 = 0.0000000000 0.0000000000 0.0529177209 45Metric tensor in real-space. 46h_1 = 357.1064857743 0.0000000000 0.0000000000 47h_2 = 0.0000000000 357.1064857743 0.0000000000 48h_3 = 0.0000000000 0.0000000000 357.1064857743 49Metric tensor in g-space. 50h_1 = 0.1105508278 0.0000000000 0.0000000000 51h_2 = 0.0000000000 0.1105508278 0.0000000000 52h_3 = 0.0000000000 0.0000000000 0.1105508278 53</note> 54<note> 55 Long-range breakup parameters: 56 rc*kc = 15.0000000000; rc = 1000000.0000000000; kc = 0.0000000000 57 58</note> 59</unitcell> 60 Creating e particleset 61 Initializing the lattice of e by the global supercell 62 All the species have the same mass 1.0000000000 63Particles are grouped. Safe to use groups 64e 65 Creating ion0 particleset 66 Initializing the lattice of ion0 by the global supercell 67 All the species have the same mass 29164.3928678000 68Particles are grouped. Safe to use groups 69ion0 70 Adding WavefunctionFactory for psi0 71building sposet collection of type bspline 72EinsplineSetBuilder: using libeinspline for B-spline orbitals. 73Built BasisSetBuilder "bspline" of type bspline 74 Building SPOSet "spo_u" with bspline BasisSetBuilder 75TOKEN=0 createSPOSetFromXML /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp 42 76 Distance table for AA: source/target = e 77 PBC=open Orthorhombic=NA 78 using Cartesian coordinates with 79 ... ParticleSet::addTable Create Table #0 e_e 80 Distance table for AB: source = ion0 target = e 81 PBC=open Orthorhombic=NA 82 using Cartesian coordinates 83 ... ParticleSet::addTable Create Table #1 ion0_e 84 TileMatrix = 85 [ 1 0 0 86 0 1 0 87 0 0 1 ] 88 Reading 7 orbitals from HDF5 file. 89TOKEN=1 ReadOrbitalInfo /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderOld.cpp 34 90 HDF5 orbital file version 2.1.0 91TOKEN=2 ReadOrbitalInfo_ESHDF /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp 47 92 Reading orbital file in ESHDF format. 93 ESHDF orbital file version 2.1.0 94 Lattice = 95 [ 18.897261 -0.000000 -0.000000 96 -0.000000 18.897261 -0.000000 97 -0.000000 -0.000000 18.897261 ] 98TOKEN=3 CheckLattice /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 99 99 SuperLattice = 100 [ 18.897261 0.000000 0.000000 101 0.000000 18.897261 0.000000 102 0.000000 0.000000 18.897261 ] 103bands=11, elecs=12, spins=2, twists=1, muffin tins=0, core states=0 104atomic orbital=0 105Atom type(0) = 8 106Atom type(1) = 8 107 Skip initialization of the density 108TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.1281932662 109TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.0001085200 110Found 1 distinct supercell twists. 111number of things 1121 1131 114Super twist #0: [ 0.00000 0.00000 0.00000 ] 115 Using supercell twist 0: [ 0.00000 0.00000 0.00000] 116Using 1 copies of twist angle [-0.000, -0.000, -0.000] 117Using real orbitals. 118TOKEN=4 OccupyBands /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 763 119TOKEN=5 OccupyBands_ESHDF /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp 307 120Sorting the bands now: 121We will read 7 distinct orbitals. 122There are 0 core states and 7 valence states. 123TOKEN=6 TileIons /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 291 124Rcut = 0.0000000000 125dilation = 1 126TOKEN=7 bcastSortBands /soft/applications/qmcpack/src/QMCWaveFunctions/einspline_helper.hpp 409 127BandInfoGroup::selectBands bigspace has 11 distinct orbitals 128BandInfoGroup::selectBands using distinct orbitals [0,7) 129 Number of distinct bands 7 130 First Band index 0 131 First SPO index 0 132 Size of SPOs 7 133 AdoptorName = SplineR2RAdoptor 134 Using real einspline table 135NumDistinctOrbitals 7 numOrbs = 7 136 TwistIndex = 0 TwistAngle -0.0000000000 -0.0000000000 -0.0000000000 137 HalfG = 0 0 0 138TOKEN=8 ReadGvectors_ESHDF /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderReadBands_ESHDF.cpp 669 139B-spline mesh factor is 1.0000000000 140B-spline mesh size is (216, 216, 216) 141Maxmimum number of Gvecs 591889 142 Using meshsize= 216 216 216 143 vs input meshsize= 216 216 216 144 Time to read the table in einspline.tile_100010001.spin_0.tw_0.l0u7.g216x216x216.h5 = 0.0014569694 145 SplineAdoptorReader initialize_spline_pio 6.4785860400 sec 146MEMORY increase 320 MB BsplineSetReader 147 MEMORY allocated SplineAdoptorReader 320 MB 148TIMER EinsplineSetBuilder::ReadBands 6.8252877800 149 Using Identity for the LCOrbitalSet 150 Building SPOSet "spo_d" with bspline BasisSetBuilder 151TOKEN=9 createSPOSetFromXML /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp 42 152 ... ParticleSet::addTable Reuse Table #1 ion0_e 153TOKEN=10 OccupyBands /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 763 154TOKEN=11 OccupyBands_ESHDF /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp 307 155Sorting the bands now: 156We will read 5 distinct orbitals. 157There are 0 core states and 5 valence states. 158Rcut = 0.0000000000 159dilation = 1 160TOKEN=12 bcastSortBands /soft/applications/qmcpack/src/QMCWaveFunctions/einspline_helper.hpp 409 161BandInfoGroup::selectBands bigspace has 11 distinct orbitals 162BandInfoGroup::selectBands using distinct orbitals [0,5) 163 Number of distinct bands 5 164 First Band index 0 165 First SPO index 0 166 Size of SPOs 5 167 AdoptorName = SplineR2RAdoptor 168 Using real einspline table 169NumDistinctOrbitals 5 numOrbs = 5 170 TwistIndex = 0 TwistAngle -0.0000000000 -0.0000000000 -0.0000000000 171 HalfG = 0 0 0 172TOKEN=13 ReadGvectors_ESHDF /soft/applications/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderReadBands_ESHDF.cpp 669 173B-spline mesh factor is 1.0000000000 174B-spline mesh size is (216, 216, 216) 175Maxmimum number of Gvecs 591889 176 Using meshsize= 216 216 216 177 vs input meshsize= 216 216 216 178 Time to read the table in einspline.tile_100010001.spin_1.tw_0.l0u5.g216x216x216.h5 = 0.0014734713 179 SplineAdoptorReader initialize_spline_pio 6.2542370625 sec 180MEMORY increase 320 MB BsplineSetReader 181 MEMORY allocated SplineAdoptorReader 320 MB 182TIMER EinsplineSetBuilder::ReadBands 6.4009975250 183 Using Identity for the LCOrbitalSet 184 Creating a determinant updet group=0 sposet=spo_u 185 Reusing a SPO set spo_u 186 187 Creating a determinant downdet group=1 sposet=spo_d 188 Reusing a SPO set spo_d 189 190 FermionWF=SlaterDet 191 192 Using BsplineBuilder for one-body jastrow with B-spline functions 193 ... ParticleSet::addTable Reuse Table #1 ion0_e 194 ... ParticleSet::addTable Reuse Table #1 ion0_e 195 size = 8 parameters 196 cusp = 0.0000000000 197 rcut = 5.0000000000 198Parameter Name Value 199eO_0 0.0000000000 1 1 ON 0 200eO_1 0.0000000000 1 1 ON 1 201eO_2 0.0000000000 1 1 ON 2 202eO_3 0.0000000000 1 1 ON 3 203eO_4 0.0000000000 1 1 ON 4 204eO_5 0.0000000000 1 1 ON 5 205eO_6 0.0000000000 1 1 ON 6 206eO_7 0.0000000000 1 1 ON 7 207 BsplineJastrowBuilder adds a functor with cusp = -0.2500000000 208 size = 8 parameters 209 cusp = -0.2500000000 210 rcut = 10.0000000000 211Parameter Name Value 212uu_0 0.0000000000 1 1 ON 0 213uu_1 0.0000000000 1 1 ON 1 214uu_2 0.0000000000 1 1 ON 2 215uu_3 0.0000000000 1 1 ON 3 216uu_4 0.0000000000 1 1 ON 4 217uu_5 0.0000000000 1 1 ON 5 218uu_6 0.0000000000 1 1 ON 6 219uu_7 0.0000000000 1 1 ON 7 220 BsplineJastrowBuilder adds a functor with cusp = -0.5000000000 221 size = 8 parameters 222 cusp = -0.5000000000 223 rcut = 10.0000000000 224Parameter Name Value 225ud_0 0.0000000000 1 1 ON 0 226ud_1 0.0000000000 1 1 ON 1 227ud_2 0.0000000000 1 1 ON 2 228ud_3 0.0000000000 1 1 ON 3 229ud_4 0.0000000000 1 1 ON 4 230ud_5 0.0000000000 1 1 ON 5 231ud_6 0.0000000000 1 1 ON 6 232ud_7 0.0000000000 1 1 ON 7 233 QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian 234 ... ParticleSet::addTable Reuse Table #0 e_e 235 QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian 236QMCHamiltonian::addOperatorType added type coulomb named ElecElec 237 Distance table for AA: source/target = ion0 238 PBC=open Orthorhombic=NA 239 using Cartesian coordinates with 240 ... ParticleSet::addTable Create Table #0 ion0_ion0 241 QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian 242QMCHamiltonian::addOperatorType added type coulomb named IonIon 243 244 ECPotential builder for pseudopotential 245 246 Adding pseudopotential for O 247 Linear grid ri=0.0000000000 rf=10.0000000000 npts = 10001 248 ECPComponentBuilder::buildSemiLocalAndLocal 249 Assuming Hartree unit 250 Number of angular momentum channels 2 251 Maximum angular momentum channel 1 252 Creating a Linear Grid Rmax=1.3100000000 253 Using global grid with delta = 0.0010000000 254 Making L=1 a local potential with a radial cutoff of 9.9980000000 255 NonLocalECPComponent::resize_warrays 256 Non-local pseudopotential parameters 257 Maximum angular mementum = 0 258 Number of non-local channels = 1 259 l(0)=0 260 Cutoff radius = 1.3100000000 261 Spherical grids and weights: 262 1.0000000000 0.0000000000 0.0000000000 0.0833333333 263 -1.0000000000 0.0000000000 0.0000000000 0.0833333333 264 0.4472135955 0.8944271910 0.0000000000 0.0833333333 265 -0.4472135955 0.7236067977 0.5257311121 0.0833333333 266 0.4472135955 0.2763932023 0.8506508084 0.0833333333 267 -0.4472135955 -0.2763932023 0.8506508084 0.0833333333 268 0.4472135955 -0.7236067977 0.5257311121 0.0833333333 269 -0.4472135955 -0.8944271910 0.0000000000 0.0833333333 270 0.4472135955 -0.7236067977 -0.5257311121 0.0833333333 271 -0.4472135955 -0.2763932023 -0.8506508084 0.0833333333 272 0.4472135955 0.2763932023 -0.8506508084 0.0833333333 273 -0.4472135955 0.7236067977 -0.5257311121 0.0833333333 274 Maximum cutoff radius 1.3100000000 275 ... ParticleSet::addTable Reuse Table #1 ion0_e 276 QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian 277 ... ParticleSet::addTable Reuse Table #1 ion0_e 278 ... ParticleSet::addTable Reuse Table #1 ion0_e 279 280 Using NonLocalECP potential 281 Maximum grid on a sphere for NonLocalECPotential: 12 282 QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian 283QMCHamiltonian::addOperatorType added type pseudo named PseudoPot 284 285 QMCHamiltonian::add2WalkerProperty added 286 5 to P::PropertyList 287 0 to P::Collectables 288 starting Index of the observables in P::PropertyList = 9 289 Hamiltonian disables VirtualMoves 290ParticleSetPool::randomize 291<init source="ion0" target="e"> 292 ... ParticleSet::addTable Reuse Table #0 ion0_ion0 293</init> 294========================================================= 295 Summary of QMC systems 296========================================================= 297ParticleSetPool has: 298 299 ParticleSet e : 0 7 12 300 301 12 302 303 u 9.1252449782e+00 9.1208791019e+00 9.6880459804e+00 304 u 8.8734782472e+00 1.0087596878e+01 9.7721825933e+00 305 u 8.3258635918e+00 8.5378421160e+00 9.3930409991e+00 306 u 1.0760988443e+01 1.0275700659e+01 9.1029649199e+00 307 u 1.0066187610e+01 9.1504869651e+00 8.7628827048e+00 308 u 1.1411521846e+01 9.8244071389e+00 9.5749468557e+00 309 u 1.3535840556e+01 7.8098728694e+00 1.0645707262e+01 310 d 8.9612992542e+00 9.7280778310e+00 8.8760888785e+00 311 d 8.3427590357e+00 8.7418929579e+00 8.8722175589e+00 312 d 8.2177928481e+00 1.0039478366e+01 8.7588848167e+00 313 d 1.0842142645e+01 1.0137698087e+01 8.9061466644e+00 314 d 1.0410223643e+01 8.6478392229e+00 9.8480804922e+00 315 316 ParticleSet ion0 : 0 2 317 318 2 319 320 O 8.3078030000e+00 9.4486306600e+00 9.4486306600e+00 321 O 1.0589458330e+01 9.4486306600e+00 9.4486306600e+00 322 323 Hamiltonian h0 324 Kinetic Kinetic energy 325 ElecElec CoulombAA source/target e 326 327 IonIon CoulombAA source/target ion0 328 329 LocalECP LocalECPotential: ion0 330 NonLocalECP NonLocalECPotential: ion0 331Loop execution max-interations = 12 332 333========================================================= 334 Start QMCFixedSampleLinearOptimize 335 File Root opt.s000 append = no 336========================================================= 337 Skip QMCDriver::putQMCInfo 338 Resetting Properties of the walkers 1 x 14 339 Adding 16 walkers to 0 existing sets 340 Total number of walkers: 5.1200000000e+02 341 Total weight: 5.1200000000e+02 342 343========================================================= 344 Start VMCSingleOMP 345 File Root opt.s000 append = no 346========================================================= 347 Using the current 16 walkers. 348 Total number of walkers: 5.1200000000e+02 349 Total weight: 5.1200000000e+02 350 Resetting Properties of the walkers 1 x 14 351 352<vmc function="put"> 353 qmc_counter=0 my_counter=0 354 time step = 3.0000000000e-01 355 blocks = 200 356 steps = 1 357 substeps = 1 358 current = 0 359 target samples = 6.1440000000e+04 360 walkers/mpi = 16 361 362 stepsbetweensamples = 1 363<parameter name="blocks" condition="int">200</parameter> 364<parameter name="check_properties" condition="int">100</parameter> 365<parameter name="checkproperties" condition="int">100</parameter> 366<parameter name="current" condition="int">0</parameter> 367<parameter name="dmcwalkersperthread" condition="real">1.2000000000e+02</parameter> 368<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 369<parameter name="record_configs" condition="int">0</parameter> 370<parameter name="record_walkers" condition="int">1</parameter> 371<parameter name="recordconfigs" condition="int">0</parameter> 372<parameter name="recordwalkers" condition="int">1</parameter> 373<parameter name="rewind" condition="int">0</parameter> 374<parameter name="samples" condition="real">6.1440000000e+04</parameter> 375<parameter name="samplesperthread" condition="real">1.2000000000e+02</parameter> 376<parameter name="steps" condition="int">1</parameter> 377<parameter name="stepsbetweensamples" condition="int">1</parameter> 378<parameter name="store_configs" condition="int">0</parameter> 379<parameter name="storeconfigs" condition="int">0</parameter> 380<parameter name="sub_steps" condition="int">1</parameter> 381<parameter name="substeps" condition="int">1</parameter> 382<parameter name="tau" condition="au">3.0000000000e-01</parameter> 383<parameter name="time_step" condition="au">3.0000000000e-01</parameter> 384<parameter name="timestep" condition="au">3.0000000000e-01</parameter> 385<parameter name="use_drift" condition="string">no</parameter> 386<parameter name="usedrift" condition="string">no</parameter> 387<parameter name="walkers" condition="int">16</parameter> 388<parameter name="warmup_steps" condition="int">50</parameter> 389<parameter name="warmupsteps" condition="int">50</parameter> 390 DumpConfig==false Nothing (configurations, state) will be saved. 391 Walker Samples are dumped every 1 steps. 392</vmc> 393 Adding a default LocalEnergyEstimator for the MainEstimator 394 Using QMCCostFunctionOMP::QMCCostFunctionOMP 395 Adding a default LocalEnergyEstimator for the MainEstimator 396<optimization-report> 397<vmc stage="main" blocks="200"> 398 CloneManager::makeClones makes 16 clones for W/Psi/H. 399 Cloning methods for both Psi and H are used 400 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 401 PbyP moves with |psi^2|, using VMCUpdatePbyP 402 403 Total Sample Size =61440 404 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 405 Anonymous Buffer size per walker 1301 406MEMORY increase 0 MB VMCSingleOMP::resetRun 407==================================================== 408 SimpleFixedNodeBranch::finalize after a VMC block 409 QMC counter = 0 410 time step = 0.3 411 reference energy = -31.6785 412 reference variance = 1.44527 413==================================================== 414 Execution time = 6.5986457262e+00 415</vmc> 416<opt stage="setup"> 417 <log> 418 Reading configurations from h5FileRoot opt.s000 419 QMCCostFunctionOMP is created with 16 420 Loading configuration from MCWalkerConfiguration::SampleStack 421 number of walkers before load 16 422 Using Nonlocal PP in Opt: NonLocalECP 423 number of walkers after load: 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 424Using buffers for temporary storage in QMCCostFunction. 425 426Memory usage: 427Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB 428Deriv,HDerivRecord: 1.1059200000e+00 MB 429Buffer memory cost: MB/walker MB/total 430Orbitals only: 5.9200000000e-04 1.1366400000e+00 431Orbitals + dervs: 1.3920000000e-03 2.6726400000e+00 432Inverse: 0.0000000000e+00 0.0000000000e+00 433Determinants: 0.0000000000e+00 0.0000000000e+00 434 VMC Eavg = -3.1585532246e+01 435 VMC Evar = 2.3555581446e+00 436 Total weights = 6.1440000000e+04 437 Execution time = 3.5383799125e-01 438 </log> 439</opt> 440<opt stage="main" walkers="61440"> 441 <log> 442Iteration: 1/1 443od_largest 0.0000000000e+00 444 stabilityBase -1.6000000000e+01 445 stabilizerScale 1.0000000000e+00 446 Using XS:-1.6000000000e+01 0 0 447 Good Step. Largest LM parameter change:4.9398769624e-01 448 OldCost: 2.3555581446e+00 NewCost: 1.0705267588e+00 Delta Cost:-1.2850313858e+00 449 Current ene: -3.1846046736e+01 450 Current var: 9.0079417754e-01 451 Current ene_urw: -3.1711541928e+01 452 Current var_urw: 1.0705267588e+00 453Setting new Parameters 454ERROR Execution time = 8.3952339750e+00 455 </log> 456 <optVariables href="opt.s000.opt.xml"> 457eO_0 -4.9398769624e-01 1 1 ON 0 458eO_1 -4.0643760813e-01 1 1 ON 1 459eO_2 -2.8548151602e-01 1 1 ON 2 460eO_3 -1.8097865326e-01 1 1 ON 3 461eO_4 -1.0873406835e-01 1 1 ON 4 462eO_5 -6.0787631048e-02 1 1 ON 5 463eO_6 -2.5989162528e-02 1 1 ON 6 464eO_7 -8.2944646161e-03 1 1 ON 7 465uu_0 2.6518035359e-01 1 1 ON 8 466uu_1 5.4977148651e-02 1 1 ON 9 467uu_2 3.2779248125e-02 1 1 ON 10 468uu_3 1.2423257281e-02 1 1 ON 11 469uu_4 9.5738876167e-03 1 1 ON 12 470uu_5 2.9207881517e-03 1 1 ON 13 471uu_6 9.6694759216e-03 1 1 ON 14 472uu_7 1.4204034903e-02 1 1 ON 15 473ud_0 2.2810669607e-01 1 1 ON 16 474ud_1 -2.1671577192e-02 1 1 ON 17 475ud_2 -3.6680562364e-02 1 1 ON 18 476ud_3 -5.9714463289e-02 1 1 ON 19 477ud_4 -5.7378956370e-02 1 1 ON 20 478ud_5 -6.6098220398e-02 1 1 ON 21 479ud_6 -4.9585164064e-02 1 1 ON 22 480ud_7 -8.7372605072e-02 1 1 ON 23 481 </optVariables> 482 Restore the number of walkers to 16, removing 104 walkers. 483</opt> 484</optimization-report> 485 QMC Execution time = 8.4165220287e+00 secs 486 Reusing QMCFixedSampleLinearOptimize 487 Using QMCCostFunctionOMP::QMCCostFunctionOMP 488 489========================================================= 490 Start QMCFixedSampleLinearOptimize 491 File Root opt.s001 append = no 492========================================================= 493 Skip QMCDriver::putQMCInfo 494 Resetting Properties of the walkers 1 x 14 495 496========================================================= 497 Start VMCSingleOMP 498 File Root opt.s001 append = no 499========================================================= 500Using existing walkers 501 Resetting Properties of the walkers 1 x 14 502 503<vmc function="put"> 504 qmc_counter=1 my_counter=1 505 time step = 3.0000000000e-01 506 blocks = 200 507 steps = 1 508 substeps = 1 509 current = 0 510 target samples = 6.1440000000e+04 511 walkers/mpi = 16 512 513 stepsbetweensamples = 1 514<parameter name="blocks" condition="int">200</parameter> 515<parameter name="check_properties" condition="int">100</parameter> 516<parameter name="checkproperties" condition="int">100</parameter> 517<parameter name="current" condition="int">0</parameter> 518<parameter name="dmcwalkersperthread" condition="real">1.2000000000e+02</parameter> 519<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 520<parameter name="record_configs" condition="int">0</parameter> 521<parameter name="record_walkers" condition="int">1</parameter> 522<parameter name="recordconfigs" condition="int">0</parameter> 523<parameter name="recordwalkers" condition="int">1</parameter> 524<parameter name="rewind" condition="int">0</parameter> 525<parameter name="samples" condition="real">6.1440000000e+04</parameter> 526<parameter name="samplesperthread" condition="real">1.2000000000e+02</parameter> 527<parameter name="steps" condition="int">1</parameter> 528<parameter name="stepsbetweensamples" condition="int">1</parameter> 529<parameter name="store_configs" condition="int">0</parameter> 530<parameter name="storeconfigs" condition="int">0</parameter> 531<parameter name="sub_steps" condition="int">1</parameter> 532<parameter name="substeps" condition="int">1</parameter> 533<parameter name="tau" condition="au">3.0000000000e-01</parameter> 534<parameter name="time_step" condition="au">3.0000000000e-01</parameter> 535<parameter name="timestep" condition="au">3.0000000000e-01</parameter> 536<parameter name="use_drift" condition="string">no</parameter> 537<parameter name="usedrift" condition="string">no</parameter> 538<parameter name="walkers" condition="int">1</parameter> 539<parameter name="warmup_steps" condition="int">50</parameter> 540<parameter name="warmupsteps" condition="int">50</parameter> 541 DumpConfig==false Nothing (configurations, state) will be saved. 542 Walker Samples are dumped every 1 steps. 543</vmc> 544<optimization-report> 545<vmc stage="main" blocks="200"> 546 Cannot make clones again. Use existing 16 clones 547 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 548 Total Sample Size =61440 549 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 550==================================================== 551 SimpleFixedNodeBranch::finalize after a VMC block 552 QMC counter = 1 553 time step = 0.3 554 reference energy = -31.7588 555 reference variance = 0.885496 556==================================================== 557 Execution time = 6.5858117138e+00 558</vmc> 559<opt stage="setup"> 560 <log> 561 Reading configurations from h5FileRoot opt.s001 562 QMCCostFunctionOMP is created with 16 563 Loading configuration from MCWalkerConfiguration::SampleStack 564 number of walkers before load 16 565 Using Nonlocal PP in Opt: NonLocalECP 566 number of walkers after load: 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 567Using buffers for temporary storage in QMCCostFunction. 568 569Memory usage: 570Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB 571Deriv,HDerivRecord: 1.1059200000e+00 MB 572Buffer memory cost: MB/walker MB/total 573Orbitals only: 5.9200000000e-04 1.1366400000e+00 574Orbitals + dervs: 1.3920000000e-03 2.6726400000e+00 575Inverse: 0.0000000000e+00 0.0000000000e+00 576Determinants: 0.0000000000e+00 0.0000000000e+00 577 VMC Eavg = -3.1835027687e+01 578 VMC Evar = 9.1682591379e-01 579 Total weights = 6.1440000000e+04 580 Execution time = 3.4777277375e-01 581 </log> 582</opt> 583<opt stage="main" walkers="61440"> 584 <log> 585Iteration: 1/1 586od_largest 0.0000000000e+00 587 stabilityBase -1.6000000000e+01 588 stabilizerScale 1.0000000000e+00 589 Using XS:-1.6000000000e+01 0 0 590 Good Step. Largest LM parameter change:3.0237255554e-01 591 OldCost: 9.1682591379e-01 NewCost: 7.9730331990e-01 Delta Cost:-1.1952259390e-01 592 Current ene: -3.1890351973e+01 593 Current var: 7.5784242638e-01 594 Current ene_urw: -3.1855007126e+01 595 Current var_urw: 7.9730331990e-01 596Setting new Parameters 597ERROR Execution time = 8.3334020712e+00 598 </log> 599 <optVariables href="opt.s001.opt.xml"> 600eO_0 -7.9636025178e-01 1 1 ON 0 601eO_1 -6.9413482196e-01 1 1 ON 1 602eO_2 -5.1742371631e-01 1 1 ON 2 603eO_3 -3.4155334588e-01 1 1 ON 3 604eO_4 -2.0463368785e-01 1 1 ON 4 605eO_5 -1.1677428239e-01 1 1 ON 5 606eO_6 -5.4135029203e-02 1 1 ON 6 607eO_7 -1.9379092382e-02 1 1 ON 7 608uu_0 2.8322924900e-01 1 1 ON 8 609uu_1 9.3760282845e-02 1 1 ON 9 610uu_2 1.2335784566e-02 1 1 ON 10 611uu_3 -5.8454533653e-03 1 1 ON 11 612uu_4 -2.4139409363e-02 1 1 ON 12 613uu_5 -2.1160697384e-02 1 1 ON 13 614uu_6 -2.6009633426e-02 1 1 ON 14 615uu_7 -1.6011237949e-02 1 1 ON 15 616ud_0 3.1961949822e-01 1 1 ON 16 617ud_1 5.2297871111e-02 1 1 ON 17 618ud_2 -2.6377664282e-02 1 1 ON 18 619ud_3 -4.6072137861e-02 1 1 ON 19 620ud_4 -6.0464190078e-02 1 1 ON 20 621ud_5 -5.6514934903e-02 1 1 ON 21 622ud_6 -5.9203375978e-02 1 1 ON 22 623ud_7 -5.6870160928e-02 1 1 ON 23 624 </optVariables> 625 Restore the number of walkers to 16, removing 104 walkers. 626</opt> 627</optimization-report> 628 QMC Execution time = 8.3545113275e+00 secs 629 Reusing QMCFixedSampleLinearOptimize 630 Using QMCCostFunctionOMP::QMCCostFunctionOMP 631 632========================================================= 633 Start QMCFixedSampleLinearOptimize 634 File Root opt.s002 append = no 635========================================================= 636 Skip QMCDriver::putQMCInfo 637 Resetting Properties of the walkers 1 x 14 638 639========================================================= 640 Start VMCSingleOMP 641 File Root opt.s002 append = no 642========================================================= 643Using existing walkers 644 Resetting Properties of the walkers 1 x 14 645 646<vmc function="put"> 647 qmc_counter=2 my_counter=2 648 time step = 3.0000000000e-01 649 blocks = 200 650 steps = 1 651 substeps = 1 652 current = 0 653 target samples = 6.1440000000e+04 654 walkers/mpi = 16 655 656 stepsbetweensamples = 1 657<parameter name="blocks" condition="int">200</parameter> 658<parameter name="check_properties" condition="int">100</parameter> 659<parameter name="checkproperties" condition="int">100</parameter> 660<parameter name="current" condition="int">0</parameter> 661<parameter name="dmcwalkersperthread" condition="real">1.2000000000e+02</parameter> 662<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 663<parameter name="record_configs" condition="int">0</parameter> 664<parameter name="record_walkers" condition="int">1</parameter> 665<parameter name="recordconfigs" condition="int">0</parameter> 666<parameter name="recordwalkers" condition="int">1</parameter> 667<parameter name="rewind" condition="int">0</parameter> 668<parameter name="samples" condition="real">6.1440000000e+04</parameter> 669<parameter name="samplesperthread" condition="real">1.2000000000e+02</parameter> 670<parameter name="steps" condition="int">1</parameter> 671<parameter name="stepsbetweensamples" condition="int">1</parameter> 672<parameter name="store_configs" condition="int">0</parameter> 673<parameter name="storeconfigs" condition="int">0</parameter> 674<parameter name="sub_steps" condition="int">1</parameter> 675<parameter name="substeps" condition="int">1</parameter> 676<parameter name="tau" condition="au">3.0000000000e-01</parameter> 677<parameter name="time_step" condition="au">3.0000000000e-01</parameter> 678<parameter name="timestep" condition="au">3.0000000000e-01</parameter> 679<parameter name="use_drift" condition="string">no</parameter> 680<parameter name="usedrift" condition="string">no</parameter> 681<parameter name="walkers" condition="int">1</parameter> 682<parameter name="warmup_steps" condition="int">50</parameter> 683<parameter name="warmupsteps" condition="int">50</parameter> 684 DumpConfig==false Nothing (configurations, state) will be saved. 685 Walker Samples are dumped every 1 steps. 686</vmc> 687<optimization-report> 688<vmc stage="main" blocks="200"> 689 Cannot make clones again. Use existing 16 clones 690 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 691 Total Sample Size =61440 692 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 693==================================================== 694 SimpleFixedNodeBranch::finalize after a VMC block 695 QMC counter = 2 696 time step = 0.3 697 reference energy = -31.8519 698 reference variance = 0.788554 699==================================================== 700 Execution time = 6.5922744525e+00 701</vmc> 702<opt stage="setup"> 703 <log> 704 Reading configurations from h5FileRoot opt.s002 705 QMCCostFunctionOMP is created with 16 706 Loading configuration from MCWalkerConfiguration::SampleStack 707 number of walkers before load 16 708 Using Nonlocal PP in Opt: NonLocalECP 709 number of walkers after load: 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 710Using buffers for temporary storage in QMCCostFunction. 711 712Memory usage: 713Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB 714Deriv,HDerivRecord: 1.1059200000e+00 MB 715Buffer memory cost: MB/walker MB/total 716Orbitals only: 5.9200000000e-04 1.1366400000e+00 717Orbitals + dervs: 1.3920000000e-03 2.6726400000e+00 718Inverse: 0.0000000000e+00 0.0000000000e+00 719Determinants: 0.0000000000e+00 0.0000000000e+00 720 VMC Eavg = -3.1880354205e+01 721 VMC Evar = 7.1939273398e-01 722 Total weights = 6.1440000000e+04 723 Execution time = 3.5311755000e-01 724 </log> 725</opt> 726<opt stage="main" walkers="61440"> 727 <log> 728Iteration: 1/1 729od_largest 0.0000000000e+00 730 stabilityBase -1.6000000000e+01 731 stabilizerScale 1.0000000000e+00 732 Using XS:-1.6000000000e+01 0 0 733 Good Step. Largest LM parameter change:1.0599885405e-02 734 OldCost: 7.1939273397e-01 NewCost: 7.1932649479e-01 Delta Cost:-6.6239183487e-05 735 Current ene: -3.1879306461e+01 736 Current var: 7.2035893932e-01 737 Current ene_urw: -3.1880375493e+01 738 Current var_urw: 7.1932649479e-01 739Setting new Parameters 740ERROR Execution time = 8.3893681888e+00 741 </log> 742 <optVariables href="opt.s002.opt.xml"> 743eO_0 -7.8576036637e-01 1 1 ON 0 744eO_1 -6.8433468106e-01 1 1 ON 1 745eO_2 -5.0914445424e-01 1 1 ON 2 746eO_3 -3.3536016010e-01 1 1 ON 3 747eO_4 -2.0044749187e-01 1 1 ON 4 748eO_5 -1.1443694701e-01 1 1 ON 5 749eO_6 -5.2875755385e-02 1 1 ON 6 750eO_7 -1.8909098711e-02 1 1 ON 7 751uu_0 2.8218590192e-01 1 1 ON 8 752uu_1 9.3890353459e-02 1 1 ON 9 753uu_2 1.3165172705e-02 1 1 ON 10 754uu_3 -4.0584926586e-03 1 1 ON 11 755uu_4 -2.2458072456e-02 1 1 ON 12 756uu_5 -1.8972778941e-02 1 1 ON 13 757uu_6 -2.4620263087e-02 1 1 ON 14 758uu_7 -1.3899034011e-02 1 1 ON 15 759ud_0 3.1770925876e-01 1 1 ON 16 760ud_1 5.1441205053e-02 1 1 ON 17 761ud_2 -2.5984296198e-02 1 1 ON 18 762ud_3 -4.4914779922e-02 1 1 ON 19 763ud_4 -5.9508713165e-02 1 1 ON 20 764ud_5 -5.5106826043e-02 1 1 ON 21 765ud_6 -5.8336043991e-02 1 1 ON 22 766ud_7 -5.5197708509e-02 1 1 ON 23 767 </optVariables> 768 Restore the number of walkers to 16, removing 104 walkers. 769</opt> 770</optimization-report> 771 QMC Execution time = 8.4107839012e+00 secs 772 Reusing QMCFixedSampleLinearOptimize 773 Using QMCCostFunctionOMP::QMCCostFunctionOMP 774 775========================================================= 776 Start QMCFixedSampleLinearOptimize 777 File Root opt.s003 append = no 778========================================================= 779 Skip QMCDriver::putQMCInfo 780 Resetting Properties of the walkers 1 x 14 781 782========================================================= 783 Start VMCSingleOMP 784 File Root opt.s003 append = no 785========================================================= 786Using existing walkers 787 Resetting Properties of the walkers 1 x 14 788 789<vmc function="put"> 790 qmc_counter=3 my_counter=3 791 time step = 3.0000000000e-01 792 blocks = 200 793 steps = 1 794 substeps = 1 795 current = 0 796 target samples = 6.1440000000e+04 797 walkers/mpi = 16 798 799 stepsbetweensamples = 1 800<parameter name="blocks" condition="int">200</parameter> 801<parameter name="check_properties" condition="int">100</parameter> 802<parameter name="checkproperties" condition="int">100</parameter> 803<parameter name="current" condition="int">0</parameter> 804<parameter name="dmcwalkersperthread" condition="real">1.2000000000e+02</parameter> 805<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 806<parameter name="record_configs" condition="int">0</parameter> 807<parameter name="record_walkers" condition="int">1</parameter> 808<parameter name="recordconfigs" condition="int">0</parameter> 809<parameter name="recordwalkers" condition="int">1</parameter> 810<parameter name="rewind" condition="int">0</parameter> 811<parameter name="samples" condition="real">6.1440000000e+04</parameter> 812<parameter name="samplesperthread" condition="real">1.2000000000e+02</parameter> 813<parameter name="steps" condition="int">1</parameter> 814<parameter name="stepsbetweensamples" condition="int">1</parameter> 815<parameter name="store_configs" condition="int">0</parameter> 816<parameter name="storeconfigs" condition="int">0</parameter> 817<parameter name="sub_steps" condition="int">1</parameter> 818<parameter name="substeps" condition="int">1</parameter> 819<parameter name="tau" condition="au">3.0000000000e-01</parameter> 820<parameter name="time_step" condition="au">3.0000000000e-01</parameter> 821<parameter name="timestep" condition="au">3.0000000000e-01</parameter> 822<parameter name="use_drift" condition="string">no</parameter> 823<parameter name="usedrift" condition="string">no</parameter> 824<parameter name="walkers" condition="int">1</parameter> 825<parameter name="warmup_steps" condition="int">50</parameter> 826<parameter name="warmupsteps" condition="int">50</parameter> 827 DumpConfig==false Nothing (configurations, state) will be saved. 828 Walker Samples are dumped every 1 steps. 829</vmc> 830<optimization-report> 831<vmc stage="main" blocks="200"> 832 Cannot make clones again. Use existing 16 clones 833 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 834 Total Sample Size =61440 835 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 836==================================================== 837 SimpleFixedNodeBranch::finalize after a VMC block 838 QMC counter = 3 839 time step = 0.3 840 reference energy = -31.8461 841 reference variance = 0.817479 842==================================================== 843 Execution time = 6.5926522212e+00 844</vmc> 845<opt stage="setup"> 846 <log> 847 Reading configurations from h5FileRoot opt.s003 848 QMCCostFunctionOMP is created with 16 849 Loading configuration from MCWalkerConfiguration::SampleStack 850 number of walkers before load 16 851 Using Nonlocal PP in Opt: NonLocalECP 852 number of walkers after load: 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 853Using buffers for temporary storage in QMCCostFunction. 854 855Memory usage: 856Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB 857Deriv,HDerivRecord: 1.1059200000e+00 MB 858Buffer memory cost: MB/walker MB/total 859Orbitals only: 5.9200000000e-04 1.1366400000e+00 860Orbitals + dervs: 1.3920000000e-03 2.6726400000e+00 861Inverse: 0.0000000000e+00 0.0000000000e+00 862Determinants: 0.0000000000e+00 0.0000000000e+00 863 VMC Eavg = -3.1896540386e+01 864 VMC Evar = 7.2273843035e-01 865 Total weights = 6.1440000000e+04 866 Execution time = 3.5818716750e-01 867 </log> 868</opt> 869<opt stage="main" walkers="61440"> 870 <log> 871Iteration: 1/1 872od_largest 0.0000000000e+00 873 stabilityBase -1.6000000000e+01 874 stabilizerScale 1.0000000000e+00 875 Using XS:-1.6000000000e+01 0 0 876 Good Step. Largest LM parameter change:1.3731071727e-03 877 OldCost: 7.2273843035e-01 NewCost: 7.2273742300e-01 Delta Cost:-1.0073520950e-06 878 Current ene: -3.1896423472e+01 879 Current var: 7.2286042836e-01 880 Current ene_urw: -3.1896554366e+01 881 Current var_urw: 7.2273742300e-01 882Setting new Parameters 883ERROR Execution time = 8.4115520625e+00 884 </log> 885 <optVariables href="opt.s003.opt.xml"> 886eO_0 -7.8438725920e-01 1 1 ON 0 887eO_1 -6.8309440312e-01 1 1 ON 1 888eO_2 -5.0808018514e-01 1 1 ON 2 889eO_3 -3.3455036761e-01 1 1 ON 3 890eO_4 -1.9989718771e-01 1 1 ON 4 891eO_5 -1.1411528063e-01 1 1 ON 5 892eO_6 -5.2713925464e-02 1 1 ON 6 893eO_7 -1.8835856797e-02 1 1 ON 7 894uu_0 2.8196604217e-01 1 1 ON 8 895uu_1 9.3785552578e-02 1 1 ON 9 896uu_2 1.3158045982e-02 1 1 ON 10 897uu_3 -3.9420598262e-03 1 1 ON 11 898uu_4 -2.2363196433e-02 1 1 ON 12 899uu_5 -1.8819360034e-02 1 1 ON 13 900uu_6 -2.4535870999e-02 1 1 ON 14 901uu_7 -1.3742131141e-02 1 1 ON 15 902ud_0 3.1752218760e-01 1 1 ON 16 903ud_1 5.1389022990e-02 1 1 ON 17 904ud_2 -2.5884851557e-02 1 1 ON 18 905ud_3 -4.4720970125e-02 1 1 ON 19 906ud_4 -5.9314052973e-02 1 1 ON 20 907ud_5 -5.4879037197e-02 1 1 ON 21 908ud_6 -5.8174367605e-02 1 1 ON 22 909ud_7 -5.4945980520e-02 1 1 ON 23 910 </optVariables> 911 Restore the number of walkers to 16, removing 104 walkers. 912</opt> 913</optimization-report> 914 QMC Execution time = 8.4327608338e+00 secs 915 Reusing QMCFixedSampleLinearOptimize 916 Using QMCCostFunctionOMP::QMCCostFunctionOMP 917 918========================================================= 919 Start QMCFixedSampleLinearOptimize 920 File Root opt.s004 append = no 921========================================================= 922 Skip QMCDriver::putQMCInfo 923 Resetting Properties of the walkers 1 x 14 924 925========================================================= 926 Start VMCSingleOMP 927 File Root opt.s004 append = no 928========================================================= 929Using existing walkers 930 Resetting Properties of the walkers 1 x 14 931 932<vmc function="put"> 933 qmc_counter=4 my_counter=4 934 time step = 3.0000000000e-01 935 blocks = 200 936 steps = 1 937 substeps = 1 938 current = 0 939 target samples = 6.1440000000e+04 940 walkers/mpi = 16 941 942 stepsbetweensamples = 1 943<parameter name="blocks" condition="int">200</parameter> 944<parameter name="check_properties" condition="int">100</parameter> 945<parameter name="checkproperties" condition="int">100</parameter> 946<parameter name="current" condition="int">0</parameter> 947<parameter name="dmcwalkersperthread" condition="real">1.2000000000e+02</parameter> 948<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 949<parameter name="record_configs" condition="int">0</parameter> 950<parameter name="record_walkers" condition="int">1</parameter> 951<parameter name="recordconfigs" condition="int">0</parameter> 952<parameter name="recordwalkers" condition="int">1</parameter> 953<parameter name="rewind" condition="int">0</parameter> 954<parameter name="samples" condition="real">6.1440000000e+04</parameter> 955<parameter name="samplesperthread" condition="real">1.2000000000e+02</parameter> 956<parameter name="steps" condition="int">1</parameter> 957<parameter name="stepsbetweensamples" condition="int">1</parameter> 958<parameter name="store_configs" condition="int">0</parameter> 959<parameter name="storeconfigs" condition="int">0</parameter> 960<parameter name="sub_steps" condition="int">1</parameter> 961<parameter name="substeps" condition="int">1</parameter> 962<parameter name="tau" condition="au">3.0000000000e-01</parameter> 963<parameter name="time_step" condition="au">3.0000000000e-01</parameter> 964<parameter name="timestep" condition="au">3.0000000000e-01</parameter> 965<parameter name="use_drift" condition="string">no</parameter> 966<parameter name="usedrift" condition="string">no</parameter> 967<parameter name="walkers" condition="int">1</parameter> 968<parameter name="warmup_steps" condition="int">50</parameter> 969<parameter name="warmupsteps" condition="int">50</parameter> 970 DumpConfig==false Nothing (configurations, state) will be saved. 971 Walker Samples are dumped every 1 steps. 972</vmc> 973<optimization-report> 974<vmc stage="main" blocks="200"> 975 Cannot make clones again. Use existing 16 clones 976 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 977 Total Sample Size =61440 978 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 979==================================================== 980 SimpleFixedNodeBranch::finalize after a VMC block 981 QMC counter = 4 982 time step = 0.3 983 reference energy = -31.9057 984 reference variance = 0.805537 985==================================================== 986 Execution time = 6.5959880762e+00 987</vmc> 988<opt stage="setup"> 989 <log> 990 Reading configurations from h5FileRoot opt.s004 991 QMCCostFunctionOMP is created with 16 992 Loading configuration from MCWalkerConfiguration::SampleStack 993 number of walkers before load 16 994 Using Nonlocal PP in Opt: NonLocalECP 995 number of walkers after load: 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 996Using buffers for temporary storage in QMCCostFunction. 997 998Memory usage: 999Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB 1000Deriv,HDerivRecord: 1.1059200000e+00 MB 1001Buffer memory cost: MB/walker MB/total 1002Orbitals only: 5.9200000000e-04 1.1366400000e+00 1003Orbitals + dervs: 1.3920000000e-03 2.6726400000e+00 1004Inverse: 0.0000000000e+00 0.0000000000e+00 1005Determinants: 0.0000000000e+00 0.0000000000e+00 1006 VMC Eavg = -3.1886643367e+01 1007 VMC Evar = 7.9335858708e-01 1008 Total weights = 6.1440000000e+04 1009 Execution time = 3.4783918000e-01 1010 </log> 1011</opt> 1012<opt stage="main" walkers="61440"> 1013 <log> 1014Iteration: 1/1 1015od_largest 0.0000000000e+00 1016 stabilityBase -1.6000000000e+01 1017 stabilizerScale 1.0000000000e+00 1018 Using XS:-1.6000000000e+01 0 0 1019 Good Step. Largest LM parameter change:1.3202591927e-02 1020 OldCost: 7.9335858708e-01 NewCost: 7.9325202985e-01 Delta Cost:-1.0655723196e-04 1021 Current ene: -3.1885127280e+01 1022 Current var: 7.9470094017e-01 1023 Current ene_urw: -3.1886554870e+01 1024 Current var_urw: 7.9325202985e-01 1025Setting new Parameters 1026ERROR Execution time = 8.3798137763e+00 1027 </log> 1028 <optVariables href="opt.s004.opt.xml"> 1029eO_0 -7.7118466727e-01 1 1 ON 0 1030eO_1 -6.7107472641e-01 1 1 ON 1 1031eO_2 -4.9778454747e-01 1 1 ON 2 1032eO_3 -3.2686875905e-01 1 1 ON 3 1033eO_4 -1.9473893413e-01 1 1 ON 4 1034eO_5 -1.1117607017e-01 1 1 ON 5 1035eO_6 -5.1293357854e-02 1 1 ON 6 1036eO_7 -1.8205176039e-02 1 1 ON 7 1037uu_0 2.7943956172e-01 1 1 ON 8 1038uu_1 9.2610377306e-02 1 1 ON 9 1039uu_2 1.2925537956e-02 1 1 ON 10 1040uu_3 -3.0300122595e-03 1 1 ON 11 1041uu_4 -2.1616532810e-02 1 1 ON 12 1042uu_5 -1.7444914942e-02 1 1 ON 13 1043uu_6 -2.4111006811e-02 1 1 ON 14 1044uu_7 -1.3441425036e-02 1 1 ON 15 1045ud_0 3.1412531175e-01 1 1 ON 16 1046ud_1 4.9331116462e-02 1 1 ON 17 1047ud_2 -2.6416153264e-02 1 1 ON 18 1048ud_3 -4.4296302570e-02 1 1 ON 19 1049ud_4 -5.9070803092e-02 1 1 ON 20 1050ud_5 -5.3866132335e-02 1 1 ON 21 1051ud_6 -5.8437864988e-02 1 1 ON 22 1052ud_7 -5.3288317066e-02 1 1 ON 23 1053 </optVariables> 1054 Restore the number of walkers to 16, removing 104 walkers. 1055</opt> 1056</optimization-report> 1057 QMC Execution time = 8.4008429925e+00 secs 1058 Reusing QMCFixedSampleLinearOptimize 1059 Using QMCCostFunctionOMP::QMCCostFunctionOMP 1060 1061========================================================= 1062 Start QMCFixedSampleLinearOptimize 1063 File Root opt.s005 append = no 1064========================================================= 1065 Skip QMCDriver::putQMCInfo 1066 Resetting Properties of the walkers 1 x 14 1067 1068========================================================= 1069 Start VMCSingleOMP 1070 File Root opt.s005 append = no 1071========================================================= 1072Using existing walkers 1073 Resetting Properties of the walkers 1 x 14 1074 1075<vmc function="put"> 1076 qmc_counter=5 my_counter=5 1077 time step = 3.0000000000e-01 1078 blocks = 200 1079 steps = 1 1080 substeps = 1 1081 current = 0 1082 target samples = 6.1440000000e+04 1083 walkers/mpi = 16 1084 1085 stepsbetweensamples = 1 1086<parameter name="blocks" condition="int">200</parameter> 1087<parameter name="check_properties" condition="int">100</parameter> 1088<parameter name="checkproperties" condition="int">100</parameter> 1089<parameter name="current" condition="int">0</parameter> 1090<parameter name="dmcwalkersperthread" condition="real">1.2000000000e+02</parameter> 1091<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 1092<parameter name="record_configs" condition="int">0</parameter> 1093<parameter name="record_walkers" condition="int">1</parameter> 1094<parameter name="recordconfigs" condition="int">0</parameter> 1095<parameter name="recordwalkers" condition="int">1</parameter> 1096<parameter name="rewind" condition="int">0</parameter> 1097<parameter name="samples" condition="real">6.1440000000e+04</parameter> 1098<parameter name="samplesperthread" condition="real">1.2000000000e+02</parameter> 1099<parameter name="steps" condition="int">1</parameter> 1100<parameter name="stepsbetweensamples" condition="int">1</parameter> 1101<parameter name="store_configs" condition="int">0</parameter> 1102<parameter name="storeconfigs" condition="int">0</parameter> 1103<parameter name="sub_steps" condition="int">1</parameter> 1104<parameter name="substeps" condition="int">1</parameter> 1105<parameter name="tau" condition="au">3.0000000000e-01</parameter> 1106<parameter name="time_step" condition="au">3.0000000000e-01</parameter> 1107<parameter name="timestep" condition="au">3.0000000000e-01</parameter> 1108<parameter name="use_drift" condition="string">no</parameter> 1109<parameter name="usedrift" condition="string">no</parameter> 1110<parameter name="walkers" condition="int">1</parameter> 1111<parameter name="warmup_steps" condition="int">50</parameter> 1112<parameter name="warmupsteps" condition="int">50</parameter> 1113 DumpConfig==false Nothing (configurations, state) will be saved. 1114 Walker Samples are dumped every 1 steps. 1115</vmc> 1116<optimization-report> 1117<vmc stage="main" blocks="200"> 1118 Cannot make clones again. Use existing 16 clones 1119 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1120 Total Sample Size =61440 1121 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1122==================================================== 1123 SimpleFixedNodeBranch::finalize after a VMC block 1124 QMC counter = 5 1125 time step = 0.3 1126 reference energy = -31.9939 1127 reference variance = 0.891359 1128==================================================== 1129 Execution time = 6.5923636788e+00 1130</vmc> 1131<opt stage="setup"> 1132 <log> 1133 Reading configurations from h5FileRoot opt.s005 1134 QMCCostFunctionOMP is created with 16 1135 Loading configuration from MCWalkerConfiguration::SampleStack 1136 number of walkers before load 16 1137 Using Nonlocal PP in Opt: NonLocalECP 1138 number of walkers after load: 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 1139Using buffers for temporary storage in QMCCostFunction. 1140 1141Memory usage: 1142Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB 1143Deriv,HDerivRecord: 1.1059200000e+00 MB 1144Buffer memory cost: MB/walker MB/total 1145Orbitals only: 5.9200000000e-04 1.1366400000e+00 1146Orbitals + dervs: 1.3920000000e-03 2.6726400000e+00 1147Inverse: 0.0000000000e+00 0.0000000000e+00 1148Determinants: 0.0000000000e+00 0.0000000000e+00 1149 VMC Eavg = -3.1907153803e+01 1150 VMC Evar = 7.4872651271e-01 1151 Total weights = 6.1440000000e+04 1152 Execution time = 3.5177615875e-01 1153 </log> 1154</opt> 1155<opt stage="main" walkers="61440"> 1156 <log> 1157Iteration: 1/1 1158od_largest 0.0000000000e+00 1159 stabilityBase -1.6000000000e+01 1160 stabilizerScale 1.0000000000e+00 1161 Using XS:-1.6000000000e+01 0 0 1162 Good Step. Largest LM parameter change:2.8024827054e-02 1163 OldCost: 7.4872651271e-01 NewCost: 7.4824509214e-01 Delta Cost:-4.8142056938e-04 1164 Current ene: -3.1909446673e+01 1165 Current var: 7.4586977182e-01 1166 Current ene_urw: -3.1906987652e+01 1167 Current var_urw: 7.4824509214e-01 1168Setting new Parameters 1169ERROR Execution time = 8.3894747175e+00 1170 </log> 1171 <optVariables href="opt.s005.opt.xml"> 1172eO_0 -7.9920949432e-01 1 1 ON 0 1173eO_1 -6.9598690508e-01 1 1 ON 1 1174eO_2 -5.1908933874e-01 1 1 ON 2 1175eO_3 -3.4286591502e-01 1 1 ON 3 1176eO_4 -2.0564062119e-01 1 1 ON 4 1177eO_5 -1.1673453458e-01 1 1 ON 5 1178eO_6 -5.4185068157e-02 1 1 ON 6 1179eO_7 -1.8692309536e-02 1 1 ON 7 1180uu_0 2.8628102792e-01 1 1 ON 8 1181uu_1 9.6443181119e-02 1 1 ON 9 1182uu_2 1.5294096752e-02 1 1 ON 10 1183uu_3 -3.4221175396e-03 1 1 ON 11 1184uu_4 -2.1632984765e-02 1 1 ON 12 1185uu_5 -1.8424443716e-02 1 1 ON 13 1186uu_6 -2.3517269816e-02 1 1 ON 14 1187uu_7 -1.7618480713e-02 1 1 ON 15 1188ud_0 3.2139325910e-01 1 1 ON 16 1189ud_1 5.4472892157e-02 1 1 ON 17 1190ud_2 -2.4834141859e-02 1 1 ON 18 1191ud_3 -4.4627619592e-02 1 1 ON 19 1192ud_4 -5.9306244580e-02 1 1 ON 20 1193ud_5 -5.4641576700e-02 1 1 ON 21 1194ud_6 -5.8165495586e-02 1 1 ON 22 1195ud_7 -5.3676081240e-02 1 1 ON 23 1196 </optVariables> 1197 Restore the number of walkers to 16, removing 104 walkers. 1198</opt> 1199</optimization-report> 1200 QMC Execution time = 8.4110194287e+00 secs 1201 Reusing QMCFixedSampleLinearOptimize 1202 Using QMCCostFunctionOMP::QMCCostFunctionOMP 1203 1204========================================================= 1205 Start QMCFixedSampleLinearOptimize 1206 File Root opt.s006 append = no 1207========================================================= 1208 Skip QMCDriver::putQMCInfo 1209 Resetting Properties of the walkers 1 x 14 1210 1211========================================================= 1212 Start VMCSingleOMP 1213 File Root opt.s006 append = no 1214========================================================= 1215Using existing walkers 1216 Resetting Properties of the walkers 1 x 14 1217 1218<vmc function="put"> 1219 qmc_counter=6 my_counter=6 1220 time step = 3.0000000000e-01 1221 blocks = 200 1222 steps = 1 1223 substeps = 1 1224 current = 0 1225 target samples = 6.1440000000e+04 1226 walkers/mpi = 16 1227 1228 stepsbetweensamples = 1 1229<parameter name="blocks" condition="int">200</parameter> 1230<parameter name="check_properties" condition="int">100</parameter> 1231<parameter name="checkproperties" condition="int">100</parameter> 1232<parameter name="current" condition="int">0</parameter> 1233<parameter name="dmcwalkersperthread" condition="real">1.2000000000e+02</parameter> 1234<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 1235<parameter name="record_configs" condition="int">0</parameter> 1236<parameter name="record_walkers" condition="int">1</parameter> 1237<parameter name="recordconfigs" condition="int">0</parameter> 1238<parameter name="recordwalkers" condition="int">1</parameter> 1239<parameter name="rewind" condition="int">0</parameter> 1240<parameter name="samples" condition="real">6.1440000000e+04</parameter> 1241<parameter name="samplesperthread" condition="real">1.2000000000e+02</parameter> 1242<parameter name="steps" condition="int">1</parameter> 1243<parameter name="stepsbetweensamples" condition="int">1</parameter> 1244<parameter name="store_configs" condition="int">0</parameter> 1245<parameter name="storeconfigs" condition="int">0</parameter> 1246<parameter name="sub_steps" condition="int">1</parameter> 1247<parameter name="substeps" condition="int">1</parameter> 1248<parameter name="tau" condition="au">3.0000000000e-01</parameter> 1249<parameter name="time_step" condition="au">3.0000000000e-01</parameter> 1250<parameter name="timestep" condition="au">3.0000000000e-01</parameter> 1251<parameter name="use_drift" condition="string">no</parameter> 1252<parameter name="usedrift" condition="string">no</parameter> 1253<parameter name="walkers" condition="int">1</parameter> 1254<parameter name="warmup_steps" condition="int">50</parameter> 1255<parameter name="warmupsteps" condition="int">50</parameter> 1256 DumpConfig==false Nothing (configurations, state) will be saved. 1257 Walker Samples are dumped every 1 steps. 1258</vmc> 1259<optimization-report> 1260<vmc stage="main" blocks="200"> 1261 Cannot make clones again. Use existing 16 clones 1262 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1263 Total Sample Size =61440 1264 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1265==================================================== 1266 SimpleFixedNodeBranch::finalize after a VMC block 1267 QMC counter = 6 1268 time step = 0.3 1269 reference energy = -31.8964 1270 reference variance = 0.826674 1271==================================================== 1272 Execution time = 6.6033798238e+00 1273</vmc> 1274<opt stage="setup"> 1275 <log> 1276 Reading configurations from h5FileRoot opt.s006 1277 QMCCostFunctionOMP is created with 16 1278 Loading configuration from MCWalkerConfiguration::SampleStack 1279 number of walkers before load 16 1280 Using Nonlocal PP in Opt: NonLocalECP 1281 number of walkers after load: 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 1282Using buffers for temporary storage in QMCCostFunction. 1283 1284Memory usage: 1285Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB 1286Deriv,HDerivRecord: 1.1059200000e+00 MB 1287Buffer memory cost: MB/walker MB/total 1288Orbitals only: 5.9200000000e-04 1.1366400000e+00 1289Orbitals + dervs: 1.3920000000e-03 2.6726400000e+00 1290Inverse: 0.0000000000e+00 0.0000000000e+00 1291Determinants: 0.0000000000e+00 0.0000000000e+00 1292 VMC Eavg = -3.1894816126e+01 1293 VMC Evar = 7.2913252704e-01 1294 Total weights = 6.1440000000e+04 1295 Execution time = 3.4906185750e-01 1296 </log> 1297</opt> 1298<opt stage="main" walkers="61440"> 1299 <log> 1300Iteration: 1/1 1301od_largest 0.0000000000e+00 1302 stabilityBase -1.6000000000e+01 1303 stabilizerScale 1.0000000000e+00 1304 Using XS:-1.6000000000e+01 0 0 1305 Good Step. Largest LM parameter change:2.9799606740e-02 1306 OldCost: 7.2913252704e-01 NewCost: 7.2865849478e-01 Delta Cost:-4.7403226601e-04 1307 Current ene: -3.1897478922e+01 1308 Current var: 7.2627253393e-01 1309 Current ene_urw: -3.1894851559e+01 1310 Current var_urw: 7.2865849478e-01 1311Setting new Parameters 1312ERROR Execution time = 8.3813280575e+00 1313 </log> 1314 <optVariables href="opt.s006.opt.xml"> 1315eO_0 -8.2900910106e-01 1 1 ON 0 1316eO_1 -7.2300856395e-01 1 1 ON 1 1317eO_2 -5.4207869611e-01 1 1 ON 2 1318eO_3 -3.6012112524e-01 1 1 ON 3 1319eO_4 -2.1704585419e-01 1 1 ON 4 1320eO_5 -1.2313452288e-01 1 1 ON 5 1321eO_6 -5.6928870312e-02 1 1 ON 6 1322eO_7 -1.9371201503e-02 1 1 ON 7 1323uu_0 2.9037559962e-01 1 1 ON 8 1324uu_1 9.7461612823e-02 1 1 ON 9 1325uu_2 1.4276056610e-02 1 1 ON 10 1326uu_3 -7.0453429492e-03 1 1 ON 11 1327uu_4 -2.5200108525e-02 1 1 ON 12 1328uu_5 -2.2713572615e-02 1 1 ON 13 1329uu_6 -2.6147135381e-02 1 1 ON 14 1330uu_7 -2.3430002024e-02 1 1 ON 15 1331ud_0 3.3082793117e-01 1 1 ON 16 1332ud_1 6.1428220145e-02 1 1 ON 17 1333ud_2 -2.1255300346e-02 1 1 ON 18 1334ud_3 -4.3383711921e-02 1 1 ON 19 1335ud_4 -5.7931945832e-02 1 1 ON 20 1336ud_5 -5.4152184835e-02 1 1 ON 21 1337ud_6 -5.6164935951e-02 1 1 ON 22 1338ud_7 -5.2689862958e-02 1 1 ON 23 1339 </optVariables> 1340 Restore the number of walkers to 16, removing 104 walkers. 1341</opt> 1342</optimization-report> 1343 QMC Execution time = 8.4083831488e+00 secs 1344 Reusing QMCFixedSampleLinearOptimize 1345 Using QMCCostFunctionOMP::QMCCostFunctionOMP 1346 1347========================================================= 1348 Start QMCFixedSampleLinearOptimize 1349 File Root opt.s007 append = no 1350========================================================= 1351 Skip QMCDriver::putQMCInfo 1352 Resetting Properties of the walkers 1 x 14 1353 1354========================================================= 1355 Start VMCSingleOMP 1356 File Root opt.s007 append = no 1357========================================================= 1358Using existing walkers 1359 Resetting Properties of the walkers 1 x 14 1360 1361<vmc function="put"> 1362 qmc_counter=7 my_counter=7 1363 time step = 3.0000000000e-01 1364 blocks = 200 1365 steps = 1 1366 substeps = 1 1367 current = 0 1368 target samples = 6.1440000000e+04 1369 walkers/mpi = 16 1370 1371 stepsbetweensamples = 1 1372<parameter name="blocks" condition="int">200</parameter> 1373<parameter name="check_properties" condition="int">100</parameter> 1374<parameter name="checkproperties" condition="int">100</parameter> 1375<parameter name="current" condition="int">0</parameter> 1376<parameter name="dmcwalkersperthread" condition="real">1.2000000000e+02</parameter> 1377<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 1378<parameter name="record_configs" condition="int">0</parameter> 1379<parameter name="record_walkers" condition="int">1</parameter> 1380<parameter name="recordconfigs" condition="int">0</parameter> 1381<parameter name="recordwalkers" condition="int">1</parameter> 1382<parameter name="rewind" condition="int">0</parameter> 1383<parameter name="samples" condition="real">6.1440000000e+04</parameter> 1384<parameter name="samplesperthread" condition="real">1.2000000000e+02</parameter> 1385<parameter name="steps" condition="int">1</parameter> 1386<parameter name="stepsbetweensamples" condition="int">1</parameter> 1387<parameter name="store_configs" condition="int">0</parameter> 1388<parameter name="storeconfigs" condition="int">0</parameter> 1389<parameter name="sub_steps" condition="int">1</parameter> 1390<parameter name="substeps" condition="int">1</parameter> 1391<parameter name="tau" condition="au">3.0000000000e-01</parameter> 1392<parameter name="time_step" condition="au">3.0000000000e-01</parameter> 1393<parameter name="timestep" condition="au">3.0000000000e-01</parameter> 1394<parameter name="use_drift" condition="string">no</parameter> 1395<parameter name="usedrift" condition="string">no</parameter> 1396<parameter name="walkers" condition="int">1</parameter> 1397<parameter name="warmup_steps" condition="int">50</parameter> 1398<parameter name="warmupsteps" condition="int">50</parameter> 1399 DumpConfig==false Nothing (configurations, state) will be saved. 1400 Walker Samples are dumped every 1 steps. 1401</vmc> 1402<optimization-report> 1403<vmc stage="main" blocks="200"> 1404 Cannot make clones again. Use existing 16 clones 1405 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1406 Total Sample Size =61440 1407 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1408==================================================== 1409 SimpleFixedNodeBranch::finalize after a VMC block 1410 QMC counter = 7 1411 time step = 0.3 1412 reference energy = -31.8934 1413 reference variance = 0.850528 1414==================================================== 1415 Execution time = 6.6065301875e+00 1416</vmc> 1417<opt stage="setup"> 1418 <log> 1419 Reading configurations from h5FileRoot opt.s007 1420 QMCCostFunctionOMP is created with 16 1421 Loading configuration from MCWalkerConfiguration::SampleStack 1422 number of walkers before load 16 1423 Using Nonlocal PP in Opt: NonLocalECP 1424 number of walkers after load: 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 1425Using buffers for temporary storage in QMCCostFunction. 1426 1427Memory usage: 1428Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB 1429Deriv,HDerivRecord: 1.1059200000e+00 MB 1430Buffer memory cost: MB/walker MB/total 1431Orbitals only: 5.9200000000e-04 1.1366400000e+00 1432Orbitals + dervs: 1.3920000000e-03 2.6726400000e+00 1433Inverse: 0.0000000000e+00 0.0000000000e+00 1434Determinants: 0.0000000000e+00 0.0000000000e+00 1435 VMC Eavg = -3.1894774888e+01 1436 VMC Evar = 7.2002421043e-01 1437 Total weights = 6.1440000000e+04 1438 Execution time = 3.4876662750e-01 1439 </log> 1440</opt> 1441<opt stage="main" walkers="61440"> 1442 <log> 1443Iteration: 1/1 1444od_largest 0.0000000000e+00 1445 stabilityBase -1.6000000000e+01 1446 stabilizerScale 1.0000000000e+00 1447 Using XS:-1.6000000000e+01 0 0 1448 Good Step. Largest LM parameter change:4.5936964024e-02 1449 OldCost: 7.2002421043e-01 NewCost: 7.1892139660e-01 Delta Cost:-1.1028138369e-03 1450 Current ene: -3.1891228954e+01 1451 Current var: 7.2423750278e-01 1452 Current ene_urw: -3.1895662508e+01 1453 Current var_urw: 7.1892139660e-01 1454Setting new Parameters 1455ERROR Execution time = 8.3899919225e+00 1456 </log> 1457 <optVariables href="opt.s007.opt.xml"> 1458eO_0 -7.8307213704e-01 1 1 ON 0 1459eO_1 -6.8050345360e-01 1 1 ON 1 1460eO_2 -5.0600776151e-01 1 1 ON 2 1461eO_3 -3.3261950177e-01 1 1 ON 3 1462eO_4 -1.9844944654e-01 1 1 ON 4 1463eO_5 -1.1215203737e-01 1 1 ON 5 1464eO_6 -5.1643519368e-02 1 1 ON 6 1465eO_7 -1.7618651983e-02 1 1 ON 7 1466uu_0 2.9640295177e-01 1 1 ON 8 1467uu_1 1.0794138884e-01 1 1 ON 9 1468uu_2 2.7617476736e-02 1 1 ON 10 1469uu_3 1.0409447064e-02 1 1 ON 11 1470uu_4 -8.0553438403e-03 1 1 ON 12 1471uu_5 -3.7011714613e-03 1 1 ON 13 1472uu_6 -1.1765323411e-02 1 1 ON 14 1473uu_7 -1.8452243505e-03 1 1 ON 15 1474ud_0 3.1657010043e-01 1 1 ON 16 1475ud_1 5.1252502016e-02 1 1 ON 17 1476ud_2 -2.5755383742e-02 1 1 ON 18 1477ud_3 -4.5110059431e-02 1 1 ON 19 1478ud_4 -5.8602396371e-02 1 1 ON 20 1479ud_5 -5.5256908001e-02 1 1 ON 21 1480ud_6 -5.7123945431e-02 1 1 ON 22 1481ud_7 -5.6364620346e-02 1 1 ON 23 1482 </optVariables> 1483 Restore the number of walkers to 16, removing 104 walkers. 1484</opt> 1485</optimization-report> 1486 QMC Execution time = 8.4112474100e+00 secs 1487 Reusing QMCFixedSampleLinearOptimize 1488 Using QMCCostFunctionOMP::QMCCostFunctionOMP 1489 1490========================================================= 1491 Start QMCFixedSampleLinearOptimize 1492 File Root opt.s008 append = no 1493========================================================= 1494 Skip QMCDriver::putQMCInfo 1495 Resetting Properties of the walkers 1 x 14 1496 1497========================================================= 1498 Start VMCSingleOMP 1499 File Root opt.s008 append = no 1500========================================================= 1501Using existing walkers 1502 Resetting Properties of the walkers 1 x 14 1503 1504<vmc function="put"> 1505 qmc_counter=8 my_counter=8 1506 time step = 3.0000000000e-01 1507 blocks = 200 1508 steps = 1 1509 substeps = 1 1510 current = 0 1511 target samples = 6.1440000000e+04 1512 walkers/mpi = 16 1513 1514 stepsbetweensamples = 1 1515<parameter name="blocks" condition="int">200</parameter> 1516<parameter name="check_properties" condition="int">100</parameter> 1517<parameter name="checkproperties" condition="int">100</parameter> 1518<parameter name="current" condition="int">0</parameter> 1519<parameter name="dmcwalkersperthread" condition="real">1.2000000000e+02</parameter> 1520<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 1521<parameter name="record_configs" condition="int">0</parameter> 1522<parameter name="record_walkers" condition="int">1</parameter> 1523<parameter name="recordconfigs" condition="int">0</parameter> 1524<parameter name="recordwalkers" condition="int">1</parameter> 1525<parameter name="rewind" condition="int">0</parameter> 1526<parameter name="samples" condition="real">6.1440000000e+04</parameter> 1527<parameter name="samplesperthread" condition="real">1.2000000000e+02</parameter> 1528<parameter name="steps" condition="int">1</parameter> 1529<parameter name="stepsbetweensamples" condition="int">1</parameter> 1530<parameter name="store_configs" condition="int">0</parameter> 1531<parameter name="storeconfigs" condition="int">0</parameter> 1532<parameter name="sub_steps" condition="int">1</parameter> 1533<parameter name="substeps" condition="int">1</parameter> 1534<parameter name="tau" condition="au">3.0000000000e-01</parameter> 1535<parameter name="time_step" condition="au">3.0000000000e-01</parameter> 1536<parameter name="timestep" condition="au">3.0000000000e-01</parameter> 1537<parameter name="use_drift" condition="string">no</parameter> 1538<parameter name="usedrift" condition="string">no</parameter> 1539<parameter name="walkers" condition="int">1</parameter> 1540<parameter name="warmup_steps" condition="int">50</parameter> 1541<parameter name="warmupsteps" condition="int">50</parameter> 1542 DumpConfig==false Nothing (configurations, state) will be saved. 1543 Walker Samples are dumped every 1 steps. 1544</vmc> 1545<optimization-report> 1546<vmc stage="main" blocks="200"> 1547 Cannot make clones again. Use existing 16 clones 1548 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1549 Total Sample Size =61440 1550 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1551==================================================== 1552 SimpleFixedNodeBranch::finalize after a VMC block 1553 QMC counter = 8 1554 time step = 0.3 1555 reference energy = -31.8572 1556 reference variance = 0.767692 1557==================================================== 1558 Execution time = 6.6124157700e+00 1559</vmc> 1560<opt stage="setup"> 1561 <log> 1562 Reading configurations from h5FileRoot opt.s008 1563 QMCCostFunctionOMP is created with 16 1564 Loading configuration from MCWalkerConfiguration::SampleStack 1565 number of walkers before load 16 1566 Using Nonlocal PP in Opt: NonLocalECP 1567 number of walkers after load: 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 1568Using buffers for temporary storage in QMCCostFunction. 1569 1570Memory usage: 1571Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB 1572Deriv,HDerivRecord: 1.1059200000e+00 MB 1573Buffer memory cost: MB/walker MB/total 1574Orbitals only: 5.9200000000e-04 1.1366400000e+00 1575Orbitals + dervs: 1.3920000000e-03 2.6726400000e+00 1576Inverse: 0.0000000000e+00 0.0000000000e+00 1577Determinants: 0.0000000000e+00 0.0000000000e+00 1578 VMC Eavg = -3.1875265816e+01 1579 VMC Evar = 7.3456705014e-01 1580 Total weights = 6.1440000000e+04 1581 Execution time = 3.5569007250e-01 1582 </log> 1583</opt> 1584<opt stage="main" walkers="61440"> 1585 <log> 1586Iteration: 1/1 1587od_largest 0.0000000000e+00 1588 stabilityBase -1.6000000000e+01 1589 stabilizerScale 1.0000000000e+00 1590 Using XS:-1.6000000000e+01 0 0 1591 Good Step. Largest LM parameter change:3.6921604753e-02 1592 OldCost: 7.3456705014e-01 NewCost: 7.3380791391e-01 Delta Cost:-7.5913622711e-04 1593 Current ene: -3.1879492926e+01 1594 Current var: 7.3029094870e-01 1595 Current ene_urw: -3.1875738959e+01 1596 Current var_urw: 7.3380791391e-01 1597Setting new Parameters 1598ERROR Execution time = 8.4385144163e+00 1599 </log> 1600 <optVariables href="opt.s008.opt.xml"> 1601eO_0 -8.1999374179e-01 1 1 ON 0 1602eO_1 -7.1475713870e-01 1 1 ON 1 1603eO_2 -5.3519731144e-01 1 1 ON 2 1604eO_3 -3.5455417994e-01 1 1 ON 3 1605eO_4 -2.1334147990e-01 1 1 ON 4 1606eO_5 -1.2081429864e-01 1 1 ON 5 1607eO_6 -5.5891051340e-02 1 1 ON 6 1608eO_7 -1.9400142321e-02 1 1 ON 7 1609uu_0 2.9220099480e-01 1 1 ON 8 1610uu_1 1.0046717451e-01 1 1 ON 9 1611uu_2 1.7622940673e-02 1 1 ON 10 1612uu_3 -2.9206759015e-03 1 1 ON 11 1613uu_4 -2.0939424541e-02 1 1 ON 12 1614uu_5 -1.8102939840e-02 1 1 ON 13 1615uu_6 -2.3369087664e-02 1 1 ON 14 1616uu_7 -1.9797330242e-02 1 1 ON 15 1617ud_0 3.3489653809e-01 1 1 ON 16 1618ud_1 6.6103161710e-02 1 1 ON 17 1619ud_2 -1.5323158880e-02 1 1 ON 18 1620ud_3 -3.7273987209e-02 1 1 ON 19 1621ud_4 -5.0724763405e-02 1 1 ON 20 1622ud_5 -4.8370372344e-02 1 1 ON 21 1623ud_6 -4.8797882950e-02 1 1 ON 22 1624ud_7 -4.7602729436e-02 1 1 ON 23 1625 </optVariables> 1626 Restore the number of walkers to 16, removing 104 walkers. 1627</opt> 1628</optimization-report> 1629 QMC Execution time = 8.4608278563e+00 secs 1630 Reusing QMCFixedSampleLinearOptimize 1631 Using QMCCostFunctionOMP::QMCCostFunctionOMP 1632 1633========================================================= 1634 Start QMCFixedSampleLinearOptimize 1635 File Root opt.s009 append = no 1636========================================================= 1637 Skip QMCDriver::putQMCInfo 1638 Resetting Properties of the walkers 1 x 14 1639 1640========================================================= 1641 Start VMCSingleOMP 1642 File Root opt.s009 append = no 1643========================================================= 1644Using existing walkers 1645 Resetting Properties of the walkers 1 x 14 1646 1647<vmc function="put"> 1648 qmc_counter=9 my_counter=9 1649 time step = 3.0000000000e-01 1650 blocks = 200 1651 steps = 1 1652 substeps = 1 1653 current = 0 1654 target samples = 6.1440000000e+04 1655 walkers/mpi = 16 1656 1657 stepsbetweensamples = 1 1658<parameter name="blocks" condition="int">200</parameter> 1659<parameter name="check_properties" condition="int">100</parameter> 1660<parameter name="checkproperties" condition="int">100</parameter> 1661<parameter name="current" condition="int">0</parameter> 1662<parameter name="dmcwalkersperthread" condition="real">1.2000000000e+02</parameter> 1663<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 1664<parameter name="record_configs" condition="int">0</parameter> 1665<parameter name="record_walkers" condition="int">1</parameter> 1666<parameter name="recordconfigs" condition="int">0</parameter> 1667<parameter name="recordwalkers" condition="int">1</parameter> 1668<parameter name="rewind" condition="int">0</parameter> 1669<parameter name="samples" condition="real">6.1440000000e+04</parameter> 1670<parameter name="samplesperthread" condition="real">1.2000000000e+02</parameter> 1671<parameter name="steps" condition="int">1</parameter> 1672<parameter name="stepsbetweensamples" condition="int">1</parameter> 1673<parameter name="store_configs" condition="int">0</parameter> 1674<parameter name="storeconfigs" condition="int">0</parameter> 1675<parameter name="sub_steps" condition="int">1</parameter> 1676<parameter name="substeps" condition="int">1</parameter> 1677<parameter name="tau" condition="au">3.0000000000e-01</parameter> 1678<parameter name="time_step" condition="au">3.0000000000e-01</parameter> 1679<parameter name="timestep" condition="au">3.0000000000e-01</parameter> 1680<parameter name="use_drift" condition="string">no</parameter> 1681<parameter name="usedrift" condition="string">no</parameter> 1682<parameter name="walkers" condition="int">1</parameter> 1683<parameter name="warmup_steps" condition="int">50</parameter> 1684<parameter name="warmupsteps" condition="int">50</parameter> 1685 DumpConfig==false Nothing (configurations, state) will be saved. 1686 Walker Samples are dumped every 1 steps. 1687</vmc> 1688<optimization-report> 1689<vmc stage="main" blocks="200"> 1690 Cannot make clones again. Use existing 16 clones 1691 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1692 Total Sample Size =61440 1693 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1694==================================================== 1695 SimpleFixedNodeBranch::finalize after a VMC block 1696 QMC counter = 9 1697 time step = 0.3 1698 reference energy = -31.8977 1699 reference variance = 0.789328 1700==================================================== 1701 Execution time = 6.6169812475e+00 1702</vmc> 1703<opt stage="setup"> 1704 <log> 1705 Reading configurations from h5FileRoot opt.s009 1706 QMCCostFunctionOMP is created with 16 1707 Loading configuration from MCWalkerConfiguration::SampleStack 1708 number of walkers before load 16 1709 Using Nonlocal PP in Opt: NonLocalECP 1710 number of walkers after load: 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 1711Using buffers for temporary storage in QMCCostFunction. 1712 1713Memory usage: 1714Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB 1715Deriv,HDerivRecord: 1.1059200000e+00 MB 1716Buffer memory cost: MB/walker MB/total 1717Orbitals only: 5.9200000000e-04 1.1366400000e+00 1718Orbitals + dervs: 1.3920000000e-03 2.6726400000e+00 1719Inverse: 0.0000000000e+00 0.0000000000e+00 1720Determinants: 0.0000000000e+00 0.0000000000e+00 1721 VMC Eavg = -3.1893122265e+01 1722 VMC Evar = 7.4635443103e-01 1723 Total weights = 6.1440000000e+04 1724 Execution time = 3.5088501625e-01 1725 </log> 1726</opt> 1727<opt stage="main" walkers="61440"> 1728 <log> 1729Iteration: 1/1 1730od_largest 0.0000000000e+00 1731 stabilityBase -1.6000000000e+01 1732 stabilizerScale 1.0000000000e+00 1733 Using XS:-1.6000000000e+01 0 0 1734 Good Step. Largest LM parameter change:4.5646960827e-02 1735 OldCost: 7.4635443103e-01 NewCost: 7.4518817109e-01 Delta Cost:-1.1662599457e-03 1736 Current ene: -3.1888335243e+01 1737 Current var: 7.4969225888e-01 1738 Current ene_urw: -3.1892744079e+01 1739 Current var_urw: 7.4518817109e-01 1740Setting new Parameters 1741ERROR Execution time = 8.4009512850e+00 1742 </log> 1743 <optVariables href="opt.s009.opt.xml"> 1744eO_0 -7.7434678097e-01 1 1 ON 0 1745eO_1 -6.7303931326e-01 1 1 ON 1 1746eO_2 -4.9962857992e-01 1 1 ON 2 1747eO_3 -3.2708648706e-01 1 1 ON 3 1748eO_4 -1.9466464206e-01 1 1 ON 4 1749eO_5 -1.0986885097e-01 1 1 ON 5 1750eO_6 -5.0634982835e-02 1 1 ON 6 1751eO_7 -1.6851721247e-02 1 1 ON 7 1752uu_0 2.7353539522e-01 1 1 ON 8 1753uu_1 8.5781604545e-02 1 1 ON 9 1754uu_2 5.6280739869e-03 1 1 ON 10 1755uu_3 -1.0540260595e-02 1 1 ON 11 1756uu_4 -2.9298218882e-02 1 1 ON 12 1757uu_5 -2.4320656355e-02 1 1 ON 13 1758uu_6 -3.1938084525e-02 1 1 ON 14 1759uu_7 -2.6644394954e-02 1 1 ON 15 1760ud_0 3.2534631224e-01 1 1 ON 16 1761ud_1 6.1255964447e-02 1 1 ON 17 1762ud_2 -1.5060967427e-02 1 1 ON 18 1763ud_3 -3.3677609672e-02 1 1 ON 19 1764ud_4 -4.7139502526e-02 1 1 ON 20 1765ud_5 -4.4051583385e-02 1 1 ON 21 1766ud_6 -4.5660777025e-02 1 1 ON 22 1767ud_7 -4.3941338693e-02 1 1 ON 23 1768 </optVariables> 1769 Restore the number of walkers to 16, removing 104 walkers. 1770</opt> 1771</optimization-report> 1772 QMC Execution time = 8.4225777612e+00 secs 1773 Reusing QMCFixedSampleLinearOptimize 1774 Using QMCCostFunctionOMP::QMCCostFunctionOMP 1775 1776========================================================= 1777 Start QMCFixedSampleLinearOptimize 1778 File Root opt.s010 append = no 1779========================================================= 1780 Skip QMCDriver::putQMCInfo 1781 Resetting Properties of the walkers 1 x 14 1782 1783========================================================= 1784 Start VMCSingleOMP 1785 File Root opt.s010 append = no 1786========================================================= 1787Using existing walkers 1788 Resetting Properties of the walkers 1 x 14 1789 1790<vmc function="put"> 1791 qmc_counter=10 my_counter=10 1792 time step = 3.0000000000e-01 1793 blocks = 200 1794 steps = 1 1795 substeps = 1 1796 current = 0 1797 target samples = 6.1440000000e+04 1798 walkers/mpi = 16 1799 1800 stepsbetweensamples = 1 1801<parameter name="blocks" condition="int">200</parameter> 1802<parameter name="check_properties" condition="int">100</parameter> 1803<parameter name="checkproperties" condition="int">100</parameter> 1804<parameter name="current" condition="int">0</parameter> 1805<parameter name="dmcwalkersperthread" condition="real">1.2000000000e+02</parameter> 1806<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 1807<parameter name="record_configs" condition="int">0</parameter> 1808<parameter name="record_walkers" condition="int">1</parameter> 1809<parameter name="recordconfigs" condition="int">0</parameter> 1810<parameter name="recordwalkers" condition="int">1</parameter> 1811<parameter name="rewind" condition="int">0</parameter> 1812<parameter name="samples" condition="real">6.1440000000e+04</parameter> 1813<parameter name="samplesperthread" condition="real">1.2000000000e+02</parameter> 1814<parameter name="steps" condition="int">1</parameter> 1815<parameter name="stepsbetweensamples" condition="int">1</parameter> 1816<parameter name="store_configs" condition="int">0</parameter> 1817<parameter name="storeconfigs" condition="int">0</parameter> 1818<parameter name="sub_steps" condition="int">1</parameter> 1819<parameter name="substeps" condition="int">1</parameter> 1820<parameter name="tau" condition="au">3.0000000000e-01</parameter> 1821<parameter name="time_step" condition="au">3.0000000000e-01</parameter> 1822<parameter name="timestep" condition="au">3.0000000000e-01</parameter> 1823<parameter name="use_drift" condition="string">no</parameter> 1824<parameter name="usedrift" condition="string">no</parameter> 1825<parameter name="walkers" condition="int">1</parameter> 1826<parameter name="warmup_steps" condition="int">50</parameter> 1827<parameter name="warmupsteps" condition="int">50</parameter> 1828 DumpConfig==false Nothing (configurations, state) will be saved. 1829 Walker Samples are dumped every 1 steps. 1830</vmc> 1831<optimization-report> 1832<vmc stage="main" blocks="200"> 1833 Cannot make clones again. Use existing 16 clones 1834 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1835 Total Sample Size =61440 1836 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1837==================================================== 1838 SimpleFixedNodeBranch::finalize after a VMC block 1839 QMC counter = 10 1840 time step = 0.3 1841 reference energy = -31.9061 1842 reference variance = 0.870256 1843==================================================== 1844 Execution time = 6.6853023900e+00 1845</vmc> 1846<opt stage="setup"> 1847 <log> 1848 Reading configurations from h5FileRoot opt.s010 1849 QMCCostFunctionOMP is created with 16 1850 Loading configuration from MCWalkerConfiguration::SampleStack 1851 number of walkers before load 16 1852 Using Nonlocal PP in Opt: NonLocalECP 1853 number of walkers after load: 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 1854Using buffers for temporary storage in QMCCostFunction. 1855 1856Memory usage: 1857Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB 1858Deriv,HDerivRecord: 1.1059200000e+00 MB 1859Buffer memory cost: MB/walker MB/total 1860Orbitals only: 5.9200000000e-04 1.1366400000e+00 1861Orbitals + dervs: 1.3920000000e-03 2.6726400000e+00 1862Inverse: 0.0000000000e+00 0.0000000000e+00 1863Determinants: 0.0000000000e+00 0.0000000000e+00 1864 VMC Eavg = -3.1901707982e+01 1865 VMC Evar = 7.5793333521e-01 1866 Total weights = 6.1440000000e+04 1867 Execution time = 3.4676251375e-01 1868 </log> 1869</opt> 1870<opt stage="main" walkers="61440"> 1871 <log> 1872Iteration: 1/1 1873od_largest 0.0000000000e+00 1874 stabilityBase -1.6000000000e+01 1875 stabilizerScale 1.0000000000e+00 1876 Using XS:-1.6000000000e+01 0 0 1877 Good Step. Largest LM parameter change:2.0720762915e-02 1878 OldCost: 7.5793333521e-01 NewCost: 7.5766204769e-01 Delta Cost:-2.7128751593e-04 1879 Current ene: -3.1903531588e+01 1880 Current var: 7.5555259654e-01 1881 Current ene_urw: -3.1901441162e+01 1882 Current var_urw: 7.5766204769e-01 1883Setting new Parameters 1884ERROR Execution time = 8.4625656462e+00 1885 </log> 1886 <optVariables href="opt.s010.opt.xml"> 1887eO_0 -7.9506754388e-01 1 1 ON 0 1888eO_1 -6.9205817607e-01 1 1 ON 1 1889eO_2 -5.1567372963e-01 1 1 ON 2 1890eO_3 -3.3913405808e-01 1 1 ON 3 1891eO_4 -2.0267718107e-01 1 1 ON 4 1892eO_5 -1.1439704614e-01 1 1 ON 5 1893eO_6 -5.2704474361e-02 1 1 ON 6 1894eO_7 -1.7697460553e-02 1 1 ON 7 1895uu_0 2.8011058931e-01 1 1 ON 8 1896uu_1 8.9914172322e-02 1 1 ON 9 1897uu_2 8.6344400387e-03 1 1 ON 10 1898uu_3 -9.6266282526e-03 1 1 ON 11 1899uu_4 -2.8016924835e-02 1 1 ON 12 1900uu_5 -2.4012359884e-02 1 1 ON 13 1901uu_6 -3.0552930137e-02 1 1 ON 14 1902uu_7 -2.5449777272e-02 1 1 ON 15 1903ud_0 3.2255401027e-01 1 1 ON 16 1904ud_1 5.6424381279e-02 1 1 ON 17 1905ud_2 -2.2435029564e-02 1 1 ON 18 1906ud_3 -4.2522241707e-02 1 1 ON 19 1907ud_4 -5.5797687483e-02 1 1 ON 20 1908ud_5 -5.3306359615e-02 1 1 ON 21 1909ud_6 -5.3537548164e-02 1 1 ON 22 1910ud_7 -5.3746563805e-02 1 1 ON 23 1911 </optVariables> 1912 Restore the number of walkers to 16, removing 104 walkers. 1913</opt> 1914</optimization-report> 1915 QMC Execution time = 8.4838503300e+00 secs 1916 Reusing QMCFixedSampleLinearOptimize 1917 Using QMCCostFunctionOMP::QMCCostFunctionOMP 1918 1919========================================================= 1920 Start QMCFixedSampleLinearOptimize 1921 File Root opt.s011 append = no 1922========================================================= 1923 Skip QMCDriver::putQMCInfo 1924 Resetting Properties of the walkers 1 x 14 1925 1926========================================================= 1927 Start VMCSingleOMP 1928 File Root opt.s011 append = no 1929========================================================= 1930Using existing walkers 1931 Resetting Properties of the walkers 1 x 14 1932 1933<vmc function="put"> 1934 qmc_counter=11 my_counter=11 1935 time step = 3.0000000000e-01 1936 blocks = 200 1937 steps = 1 1938 substeps = 1 1939 current = 0 1940 target samples = 6.1440000000e+04 1941 walkers/mpi = 16 1942 1943 stepsbetweensamples = 1 1944<parameter name="blocks" condition="int">200</parameter> 1945<parameter name="check_properties" condition="int">100</parameter> 1946<parameter name="checkproperties" condition="int">100</parameter> 1947<parameter name="current" condition="int">0</parameter> 1948<parameter name="dmcwalkersperthread" condition="real">1.2000000000e+02</parameter> 1949<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 1950<parameter name="record_configs" condition="int">0</parameter> 1951<parameter name="record_walkers" condition="int">1</parameter> 1952<parameter name="recordconfigs" condition="int">0</parameter> 1953<parameter name="recordwalkers" condition="int">1</parameter> 1954<parameter name="rewind" condition="int">0</parameter> 1955<parameter name="samples" condition="real">6.1440000000e+04</parameter> 1956<parameter name="samplesperthread" condition="real">1.2000000000e+02</parameter> 1957<parameter name="steps" condition="int">1</parameter> 1958<parameter name="stepsbetweensamples" condition="int">1</parameter> 1959<parameter name="store_configs" condition="int">0</parameter> 1960<parameter name="storeconfigs" condition="int">0</parameter> 1961<parameter name="sub_steps" condition="int">1</parameter> 1962<parameter name="substeps" condition="int">1</parameter> 1963<parameter name="tau" condition="au">3.0000000000e-01</parameter> 1964<parameter name="time_step" condition="au">3.0000000000e-01</parameter> 1965<parameter name="timestep" condition="au">3.0000000000e-01</parameter> 1966<parameter name="use_drift" condition="string">no</parameter> 1967<parameter name="usedrift" condition="string">no</parameter> 1968<parameter name="walkers" condition="int">1</parameter> 1969<parameter name="warmup_steps" condition="int">50</parameter> 1970<parameter name="warmupsteps" condition="int">50</parameter> 1971 DumpConfig==false Nothing (configurations, state) will be saved. 1972 Walker Samples are dumped every 1 steps. 1973</vmc> 1974<optimization-report> 1975<vmc stage="main" blocks="200"> 1976 Cannot make clones again. Use existing 16 clones 1977 Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1978 Total Sample Size =61440 1979 Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1980==================================================== 1981 SimpleFixedNodeBranch::finalize after a VMC block 1982 QMC counter = 11 1983 time step = 0.3 1984 reference energy = -31.8457 1985 reference variance = 0.77806 1986==================================================== 1987 Execution time = 6.6119754663e+00 1988</vmc> 1989<opt stage="setup"> 1990 <log> 1991 Reading configurations from h5FileRoot opt.s011 1992 QMCCostFunctionOMP is created with 16 1993 Loading configuration from MCWalkerConfiguration::SampleStack 1994 number of walkers before load 16 1995 Using Nonlocal PP in Opt: NonLocalECP 1996 number of walkers after load: 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 1997Using buffers for temporary storage in QMCCostFunction. 1998 1999Memory usage: 2000Linear method (approx matrix usage: 4*N^2): 1.8432000000e-02 MB 2001Deriv,HDerivRecord: 1.1059200000e+00 MB 2002Buffer memory cost: MB/walker MB/total 2003Orbitals only: 5.9200000000e-04 1.1366400000e+00 2004Orbitals + dervs: 1.3920000000e-03 2.6726400000e+00 2005Inverse: 0.0000000000e+00 0.0000000000e+00 2006Determinants: 0.0000000000e+00 0.0000000000e+00 2007 VMC Eavg = -3.1903271379e+01 2008 VMC Evar = 7.4586875755e-01 2009 Total weights = 6.1440000000e+04 2010 Execution time = 3.5231102875e-01 2011 </log> 2012</opt> 2013<opt stage="main" walkers="61440"> 2014 <log> 2015Iteration: 1/1 2016od_largest 0.0000000000e+00 2017 stabilityBase -1.6000000000e+01 2018 stabilizerScale 1.0000000000e+00 2019 Using XS:-1.6000000000e+01 0 0 2020 Good Step. Largest LM parameter change:4.9412182656e-02 2021 OldCost: 7.4586875755e-01 NewCost: 7.4456775822e-01 Delta Cost:-1.3009993313e-03 2022 Current ene: -3.1899104466e+01 2023 Current var: 7.4854620023e-01 2024 Current ene_urw: -3.1903947358e+01 2025 Current var_urw: 7.4456775822e-01 2026Setting new Parameters 2027ERROR Execution time = 8.4468718850e+00 2028 </log> 2029 <optVariables href="opt.s011.opt.xml"> 2030eO_0 -7.4565536122e-01 1 1 ON 0 2031eO_1 -6.4726805439e-01 1 1 ON 1 2032eO_2 -4.7712814501e-01 1 1 ON 2 2033eO_3 -3.1013795925e-01 1 1 ON 3 2034eO_4 -1.8286903655e-01 1 1 ON 4 2035eO_5 -1.0386383265e-01 1 1 ON 5 2036eO_6 -4.7590667558e-02 1 1 ON 6 2037eO_7 -1.6917014136e-02 1 1 ON 7 2038uu_0 2.6185606452e-01 1 1 ON 8 2039uu_1 7.6643732799e-02 1 1 ON 9 2040uu_2 -1.6609818767e-03 1 1 ON 10 2041uu_3 -1.5369340318e-02 1 1 ON 11 2042uu_4 -3.3739411692e-02 1 1 ON 12 2043uu_5 -2.9209006329e-02 1 1 ON 13 2044uu_6 -3.5621146291e-02 1 1 ON 14 2045uu_7 -3.1914965841e-02 1 1 ON 15 2046ud_0 3.1158870264e-01 1 1 ON 16 2047ud_1 4.9686117641e-02 1 1 ON 17 2048ud_2 -2.3443913399e-02 1 1 ON 18 2049ud_3 -3.9993782235e-02 1 1 ON 19 2050ud_4 -5.2845162228e-02 1 1 ON 20 2051ud_5 -4.9412488924e-02 1 1 ON 21 2052ud_6 -5.3887884796e-02 1 1 ON 22 2053ud_7 -5.0114303423e-02 1 1 ON 23 2054 </optVariables> 2055 Restore the number of walkers to 16, removing 104 walkers. 2056</opt> 2057</optimization-report> 2058 QMC Execution time = 8.4684382638e+00 secs 2059 Total Execution time = 1.0174577612e+02 secs 2060 2061========================================================= 2062 A new xml input file : opt.s011.cont.xml 2063