1 Input file(s): optm-descent.xml 2 3===================================================== 4 QMCPACK 3.8.9 5 6 (c) Copyright 2003- QMCPACK developers 7 8 Please cite: 9 J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018) 10 https://doi.org/10.1088/1361-648X/aab9c3 11 12 Git branch: optimization_methods 13 Last git commit: 75853c2199b7ed1f0f9e42d6dcf0ad1e38361321-dirty 14 Last git commit date: Tue Oct 1 22:39:02 2019 -0700 15 Last git commit subject: Fix complex and mixed precision build 16===================================================== 17 Global options 18 19 Total number of MPI ranks = 4 20 Number of MPI groups = 1 21 MPI group ID = 0 22 Number of ranks in group = 4 23 MPI ranks per node = 4 24 OMP 1st level threads = 1 25 OMP nested threading disabled or only 1 thread on the 2nd level 26 27 Precision used in this calculation, see definitions in the manual: 28 Base precision = double 29 Full precision = double 30 31 Structure-of-arrays (SoA) optimization enabled 32 33 Input XML = optm-descent.xml 34 35 Project = descent_ref 36 date = 2019-10-02 16:11:26 PDT 37 host = airbears2-10-142-8-234.airbears2.1918.berkeley.edu 38 39 Random Number 40 ------------- 41 Offset for the random number seeds based on time: 670 42 43 Range of prime numbers to use as seeds over processors and threads = 5011-5051 44 45 46 Particle Set 47 ------------ 48 Name: e 49 All the species have the same mass 1 50 Particle set size: 4 51 52 Particle Set 53 ------------ 54 Name: ion0 55 All the species have the same mass 1 56 Particle set size: 4 57 58 Wavefunction setup: 59 ------------------- 60 Name: psi0 61 Created SPOSet builder named 'LCAOBSet' of type molecularorbital 62 LCAO: SoaAtomicBasisSet<MultiQuintic,0> 63 AO BasisSet for H 64 Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess 65Using log grid with default values: ri = 1e-06 rf = 100 npts = 1001 66 R(n,l,m,s) 0 0 0 0 67Expanding Ylm (angular function) according to Gamess using cartesian gaussians 68Adding 1 cartesian gaussian orbitals for l= 0 69 Setting cutoff radius 8.62979 70 71 Maximum Angular Momentum = 0 72 Number of Radial functors = 1 73 Basis size = 1 74 75Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur). 76spo_name = spo-up 77 Building SPOSet 'spo-up' with 'LCAOBSet' basis set. 78Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur). 79spo_name = spo-dn 80 Building SPOSet 'spo-dn' with 'LCAOBSet' basis set. 81Using Bryan's algorithm for MultiSlaterDeterminant expansion. 82Creating base determinant (up) for MSD expansion. 83Creating base determinant (down) for MSD expansion. 84Found determinant list. 85Reading CSFs. 86Found 2 terms in the MSD expansion. 87Norm of ci vector (sum of ci^2): 0.638005 88Norm of qchem ci vector (sum of qchem_ci^2): 0.990143 89Found 2 unique up determinants. 90Found 2 unique down determinants. 91Number of terms in pairs array: 1 92Number of terms in pairs array: 1 93CI coefficients are optimizable. 94 Added a fermionic WaveFunctionComponent MultiSlaterDeterminantFast 95 96 Jastrow 97 ------- 98 Name: J2 Type: Two-Body Function: Bspline 99 100 Radial function for species: u - u 101 Number of parameters: 10 102 Cusp: -0.25 103 Cutoff radius: 10 104 105 Name Value Type Recompute Use Index 106 ---- ---------------------------- ---- --------- --- ----- 107 uu_0 5.680176e-01 1 1 ON 0 108 uu_1 3.699138e-01 1 1 ON 1 109 uu_2 2.108829e-01 1 1 ON 2 110 uu_3 9.267632e-02 1 1 ON 3 111 uu_4 5.276940e-03 1 1 ON 4 112 uu_5 -3.330962e-02 1 1 ON 5 113 uu_6 -2.484192e-02 1 1 ON 6 114 uu_7 8.603361e-03 1 1 ON 7 115 uu_8 3.763565e-02 1 1 ON 8 116 uu_9 2.979626e-02 1 1 ON 9 117 118 Radial function for species: u - d 119 Number of parameters: 10 120 Cusp: -0.5 121 Cutoff radius: 10 122 123 Name Value Type Recompute Use Index 124 ---- ---------------------------- ---- --------- --- ----- 125 ud_0 9.168016e-01 1 1 ON 0 126 ud_1 5.756625e-01 1 1 ON 1 127 ud_2 3.465443e-01 1 1 ON 2 128 ud_3 1.896617e-01 1 1 ON 3 129 ud_4 8.747532e-02 1 1 ON 4 130 ud_5 3.482162e-02 1 1 ON 5 131 ud_6 3.708930e-02 1 1 ON 6 132 ud_7 6.355172e-02 1 1 ON 7 133 ud_8 7.720516e-02 1 1 ON 8 134 ud_9 5.828843e-02 1 1 ON 9 135 136 137 Jastrow 138 ------- 139 Name: J1 Type: One-Body Function: Bspline 140 141 Radial function for element: H 142 Number of parameters: 10 143 Cusp: 1 144 Cutoff radius: 5 145 146 Name Value Type Recompute Use Index 147 ---- ---------------------------- ---- --------- --- ----- 148 eH_0 1.539994e-02 1 1 ON 0 149 eH_1 2.935596e-02 1 1 ON 1 150 eH_2 -1.133046e-01 1 1 ON 2 151 eH_3 -9.452275e-02 1 1 ON 3 152 eH_4 -1.063167e-01 1 1 ON 4 153 eH_5 -7.820047e-02 1 1 ON 5 154 eH_6 -3.640043e-02 1 1 ON 6 155 eH_7 -6.827574e-03 1 1 ON 7 156 eH_8 8.345458e-03 1 1 ON 8 157 eH_9 4.849582e-03 1 1 ON 9 158 159 QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian 160 QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian 161QMCHamiltonian::addOperatorType added type coulomb named ElecElec 162 QMCHamiltonian::addOperator IonElec to H, physical Hamiltonian 163QMCHamiltonian::addOperatorType added type coulomb named IonElec 164 QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian 165QMCHamiltonian::addOperatorType added type coulomb named IonIon 166 167 QMCHamiltonian::add2WalkerProperty added 168 4 to P::PropertyList 169 0 to P::Collectables 170 starting Index of the observables in P::PropertyList = 9 171ParticleSetPool::randomize 172 Initialization Execution time = 0.005841 secs 173========================================================= 174 Summary of QMC systems 175========================================================= 176ParticleSetPool has: 177 178 ParticleSet 'e' contains 4 particles : u(2) d(2) 179 180 u 1.0958951042e+00 5.1427708436e-01 -1.4428370103e+00 181 u 6.0611124208e-01 -1.7216487456e-01 -7.7962973208e-01 182 d -6.4575975825e-01 9.9108864642e-01 1.8564835946e-01 183 d -7.5318592612e-02 2.7134132518e-01 -1.1765509155e+00 184 185 Distance table for dissimilar particles (A-B): 186 source: ion0 target: e 187 Using structure-of-arrays (SoA) data layout 188 Distance computations use open boundary conditions in 3D. 189 190 Distance table for similar particles (A-A): 191 source/target: e 192 Using structure-of-arrays (SoA) data layout 193 Distance computations use open boundary conditions in 3D. 194 195 196 ParticleSet 'ion0' contains 4 particles : H(4) 197 198 H 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 199 H 1.8897259877e+00 0.0000000000e+00 0.0000000000e+00 200 H 0.0000000000e+00 0.0000000000e+00 2.8345889816e+00 201 H 0.0000000000e+00 0.0000000000e+00 5.6691779632e+00 202 203 Distance table for similar particles (A-A): 204 source/target: ion0 205 Using structure-of-arrays (SoA) data layout 206 Distance computations use open boundary conditions in 3D. 207 208 209 Hamiltonian h0 210 Kinetic Kinetic energy 211 ElecElec CoulombAB source=e 212 213 IonElec CoulombAA source/target ion0 214 215 IonIon CoulombAA source/target ion0 216 217 218Loop execution max-interations = 9 219 220========================================================= 221 Start QMCFixedSampleLinearOptimize 222 File Root descent_ref.s000 append = no 223========================================================= 224 Skip QMCDriver::putQMCInfo 225 Resetting Properties of the walkers 1 x 13 226 Adding 1 walkers to 0 existing sets 227 Total number of walkers: 4.0000000000e+00 228 Total weight: 4.0000000000e+00 229 230========================================================= 231 Start VMC 232 File Root descent_ref.s000 append = no 233========================================================= 234Resetting walkers 235 Using the current 1 walkers. 236 Total number of walkers: 4.0000000000e+00 237 Total weight: 4.0000000000e+00 238 Resetting Properties of the walkers 1 x 13 239 240<vmc function="put"> 241 qmc_counter=0 my_counter=0 242 time step = 5.0000000000e-02 243 blocks = 2000 244 steps = 3 245 substeps = 1 246 current = 0 247 target samples = 2.0000000000e+04 248 walkers/mpi = 1 249 250 stepsbetweensamples = 1 251<parameter name="blocks" condition="int">2000</parameter> 252<parameter name="blocks_between_recompute" condition="int">0</parameter> 253<parameter name="check_properties" condition="int">100</parameter> 254<parameter name="checkproperties" condition="int">100</parameter> 255<parameter name="current" condition="int">0</parameter> 256<parameter name="dmcwalkersperthread" condition="real">5.0000000000e+03</parameter> 257<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter> 258<parameter name="record_configs" condition="int">0</parameter> 259<parameter name="record_walkers" condition="int">1</parameter> 260<parameter name="recordconfigs" condition="int">0</parameter> 261<parameter name="recordwalkers" condition="int">1</parameter> 262<parameter name="rewind" condition="int">0</parameter> 263<parameter name="samples" condition="real">2.0000000000e+04</parameter> 264<parameter name="samplesperthread" condition="real">5.0000000000e+03</parameter> 265<parameter name="steps" condition="int">3</parameter> 266<parameter name="stepsbetweensamples" condition="int">1</parameter> 267<parameter name="store_configs" condition="int">0</parameter> 268<parameter name="storeconfigs" condition="int">0</parameter> 269<parameter name="sub_steps" condition="int">1</parameter> 270<parameter name="substeps" condition="int">1</parameter> 271<parameter name="tau" condition="au">5.0000000000e-02</parameter> 272<parameter name="time_step" condition="au">5.0000000000e-02</parameter> 273<parameter name="timestep" condition="au">5.0000000000e-02</parameter> 274<parameter name="use_drift" condition="string">no</parameter> 275<parameter name="usedrift" condition="string">no</parameter> 276<parameter name="walkers" condition="int">1</parameter> 277<parameter name="warmup_steps" condition="int">1000</parameter> 278<parameter name="warmupsteps" condition="int">1000</parameter> 279 DumpConfig==false Nothing (configurations, state) will be saved. 280 Walker Samples are dumped every 1 steps. 281</vmc> 282 Set drift_modifier UNR parameter a = 1.0000000000e+00 283 Using QMCCostFunction::QMCCostFunction 284 Set drift_modifier UNR parameter a = 1.0000000000e+00 285<optimization-report> 286<vmc stage="main" blocks="2000"> 287 Initial partition of walkers 0 1 288 289 Using Particle by Particle moves 290 Walker moves without drift 291 Total Sample Size =20000 292 Walker distribution on root = 0 1 293===== Memory Usage after the buffer registration ===== 294Available memory on node 0, free + buffers : 0 MB 295Memory footprint by rank 0 on node 0 : 0 MB 296================================================== 297 Anonymous Buffer size per walker : 1704 Bytes. 298MEMORY increase 0 MB VMC::resetRun 299==================================================== 300 SimpleFixedNodeBranch::finalize after a VMC block 301 QMC counter = 0 302 time step = 0.05 303 reference energy = -2.56759 304 reference variance = 0.0479194 305==================================================== 306 Execution time = 9.9191e-02 307</vmc> 308<opt stage="setup"> 309 <log> 310 Reading configurations from h5FileRoot descent_ref.s000 311 QMCCostFunction is created with 1 threads. 312 Using Nonlocal PP in Opt: no 313 Number of samples loaded to each thread : 5000 314 VMC Eavg = -2.0003e+00 315 VMC Evar = 2.1017e-01 316 Total weights = 2.0000e+04 317 Execution time = 5.2411e-02 318 </log> 319</opt> 320<opt stage="main" walkers="20000"> 321 <log> 322entering engine_start function 323<optimization-report> 324<vmc stage="main" blocks="2000"> 325 Cannot make clones again. Use existing 1 clones 326 Initial partition of walkers 0 1 327 Using Particle by Particle moves 328 Walker moves without drift 329 Total Sample Size =20000 330 Walker distribution on root = 0 1 331===== Memory Usage after the buffer registration ===== 332Available memory on node 0, free + buffers : 0 MB 333Memory footprint by rank 0 on node 0 : 0 MB 334================================================== 335==================================================== 336 SimpleFixedNodeBranch::finalize after a VMC block 337 QMC counter = 0 338 time step = 0.05 339 reference energy = -2.98192 340 reference variance = 1.20244 341==================================================== 342 Execution time = 9.1194e-02 343</vmc> 344<opt stage="setup"> 345 <log> 346 Reading configurations from h5FileRoot descent_ref.s000 347 Using Nonlocal PP in Opt: no 348 Number of samples loaded to each thread : 5000 349 VMC Eavg = -2.0787e+00 350 VMC Evar = 1.5748e-01 351 Total weights = 2.0000e+04 352e_sum: -4.1575e+04 353w_sum: 2.0000e+04 354e_avg: -2.0787e+00 355e_square_sum: 8.9572e+04 356e_square_avg: 4.4786e+00 357e_var: 1.5748e-01 358Parameter # 0 Hamiltonian term: 1.2689e+00 359Parameter # 0 Overlap term: -6.6885e-01 360Parameter # 1 Hamiltonian term: 2.0697e-03 361Parameter # 1 Overlap term: -4.2028e-04 362Parameter # 2 Hamiltonian term: 2.3732e-02 363Parameter # 2 Overlap term: -1.2148e-02 364Parameter # 3 Hamiltonian term: 1.6308e-01 365Parameter # 3 Overlap term: -8.0824e-02 366Parameter # 4 Hamiltonian term: 4.9735e-01 367Parameter # 4 Overlap term: -2.3169e-01 368Parameter # 5 Hamiltonian term: 7.7177e-01 369Parameter # 5 Overlap term: -3.6906e-01 370Parameter # 6 Hamiltonian term: 7.9760e-01 371Parameter # 6 Overlap term: -4.0360e-01 372Parameter # 7 Hamiltonian term: 7.6633e-01 373Parameter # 7 Overlap term: -3.7847e-01 374Parameter # 8 Hamiltonian term: 6.3022e-01 375Parameter # 8 Overlap term: -2.8748e-01 376Parameter # 9 Hamiltonian term: 3.3242e-01 377Parameter # 9 Overlap term: -1.5587e-01 378Parameter # 10 Hamiltonian term: 1.2435e-01 379Parameter # 10 Overlap term: -6.0177e-02 380Parameter # 11 Hamiltonian term: 4.8692e-02 381Parameter # 11 Overlap term: -2.7092e-02 382Parameter # 12 Hamiltonian term: 4.5654e-01 383Parameter # 12 Overlap term: -2.0722e-01 384Parameter # 13 Hamiltonian term: 1.1581e+00 385Parameter # 13 Overlap term: -5.7540e-01 386Parameter # 14 Hamiltonian term: 1.6808e+00 387Parameter # 14 Overlap term: -8.3557e-01 388Parameter # 15 Hamiltonian term: 1.6006e+00 389Parameter # 15 Overlap term: -7.3866e-01 390Parameter # 16 Hamiltonian term: 1.0594e+00 391Parameter # 16 Overlap term: -5.1838e-01 392Parameter # 17 Hamiltonian term: 8.6532e-01 393Parameter # 17 Overlap term: -4.1682e-01 394Parameter # 18 Hamiltonian term: 7.4268e-01 395Parameter # 18 Overlap term: -3.5157e-01 396Parameter # 19 Hamiltonian term: 4.2508e-01 397Parameter # 19 Overlap term: -2.1445e-01 398Parameter # 20 Hamiltonian term: 1.9659e-01 399Parameter # 20 Overlap term: -8.0747e-02 400Parameter # 21 Hamiltonian term: 3.2797e-01 401Parameter # 21 Overlap term: -1.4101e-01 402Parameter # 22 Hamiltonian term: 1.4688e+00 403Parameter # 22 Overlap term: -7.0029e-01 404Parameter # 23 Hamiltonian term: 2.3943e+00 405Parameter # 23 Overlap term: -1.2115e+00 406Parameter # 24 Hamiltonian term: 2.6785e+00 407Parameter # 24 Overlap term: -1.3295e+00 408Parameter # 25 Hamiltonian term: 2.8481e+00 409Parameter # 25 Overlap term: -1.3166e+00 410Parameter # 26 Hamiltonian term: 2.9354e+00 411Parameter # 26 Overlap term: -1.4169e+00 412Parameter # 27 Hamiltonian term: 3.1753e+00 413Parameter # 27 Overlap term: -1.5882e+00 414Parameter # 28 Hamiltonian term: 3.3914e+00 415Parameter # 28 Overlap term: -1.5371e+00 416Parameter # 29 Hamiltonian term: 2.5596e+00 417Parameter # 29 Overlap term: -1.2459e+00 418Parameter # 30 Hamiltonian term: 1.7329e+00 419Parameter # 30 Overlap term: -8.6164e-01 420 Execution time = 5.6152e-02 421 </log> 422</opt> 423<opt stage="main" walkers="20000"> 424 <log> 425Number of Parameters: 31 426Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03 427Using RMSprop 428 Execution time = 1.4740e-01 429 </log> 430 <optVariables href="descent_ref.s000.opt.xml"> 431CSFcoeff_1 -5.203236e-01 3 1 ON 0 432uu_0 5.680152e-01 1 1 ON 1 433uu_1 3.699168e-01 1 1 ON 2 434uu_2 2.108928e-01 1 1 ON 3 435uu_3 9.264484e-02 1 1 ON 4 436uu_4 5.267766e-03 1 1 ON 5 437uu_5 -3.322686e-02 1 1 ON 6 438uu_6 -2.480111e-02 1 1 ON 7 439uu_7 8.538083e-03 1 1 ON 8 440uu_8 3.761883e-02 1 1 ON 9 441uu_9 2.979774e-02 1 1 ON 10 442ud_0 9.168168e-01 1 1 ON 11 443ud_1 5.756110e-01 1 1 ON 12 444ud_2 3.466202e-01 1 1 ON 13 445ud_3 1.897740e-01 1 1 ON 14 446ud_4 8.734505e-02 1 1 ON 15 447ud_5 3.485802e-02 1 1 ON 16 448ud_6 3.709158e-02 1 1 ON 17 449ud_7 6.352801e-02 1 1 ON 18 450ud_8 7.724658e-02 1 1 ON 19 451ud_9 5.823095e-02 1 1 ON 20 452eH_0 1.533024e-02 1 1 ON 21 453eH_1 2.932980e-02 1 1 ON 22 454eH_2 -1.130565e-01 1 1 ON 23 455eH_3 -9.435235e-02 1 1 ON 24 456eH_4 -1.065392e-01 1 1 ON 25 457eH_5 -7.818052e-02 1 1 ON 26 458eH_6 -3.614792e-02 1 1 ON 27 459eH_7 -7.220061e-03 1 1 ON 28 460eH_8 8.405884e-03 1 1 ON 29 461eH_9 4.966083e-03 1 1 ON 30 462 </optVariables> 463 Restore the number of walkers to 1, removing 0 walkers. 464</opt> 465</optimization-report> 466 QMC Execution time = 0.2998 secs 467 468========================================================= 469 Start QMCFixedSampleLinearOptimize 470 File Root descent_ref.s001 append = no 471========================================================= 472 Skip QMCDriver::putQMCInfo 473 Resetting Properties of the walkers 1 x 13 474 475========================================================= 476 Start VMC 477 File Root descent_ref.s001 append = no 478========================================================= 479Using existing walkers 480 Resetting Properties of the walkers 1 x 13 481 482<vmc function="put"> 483 qmc_counter=1 my_counter=0 484 time step = 0.05 485 blocks = 2000 486 steps = 3 487 substeps = 1 488 current = 0 489 target samples = 2e+04 490 walkers/mpi = 1 491 492 stepsbetweensamples = 1 493<parameter name="blocks" condition="int">2000</parameter> 494<parameter name="blocks_between_recompute" condition="int">0</parameter> 495<parameter name="check_properties" condition="int">100</parameter> 496<parameter name="checkproperties" condition="int">100</parameter> 497<parameter name="current" condition="int">0</parameter> 498<parameter name="dmcwalkersperthread" condition="real">5000</parameter> 499<parameter name="maxcpusecs" condition="real">3.6e+05</parameter> 500<parameter name="record_configs" condition="int">0</parameter> 501<parameter name="record_walkers" condition="int">1</parameter> 502<parameter name="recordconfigs" condition="int">0</parameter> 503<parameter name="recordwalkers" condition="int">1</parameter> 504<parameter name="rewind" condition="int">0</parameter> 505<parameter name="samples" condition="real">2e+04</parameter> 506<parameter name="samplesperthread" condition="real">5000</parameter> 507<parameter name="steps" condition="int">3</parameter> 508<parameter name="stepsbetweensamples" condition="int">1</parameter> 509<parameter name="store_configs" condition="int">0</parameter> 510<parameter name="storeconfigs" condition="int">0</parameter> 511<parameter name="sub_steps" condition="int">1</parameter> 512<parameter name="substeps" condition="int">1</parameter> 513<parameter name="tau" condition="au">0.05</parameter> 514<parameter name="time_step" condition="au">0.05</parameter> 515<parameter name="timestep" condition="au">0.05</parameter> 516<parameter name="use_drift" condition="string">no</parameter> 517<parameter name="usedrift" condition="string">no</parameter> 518<parameter name="walkers" condition="int">1</parameter> 519<parameter name="warmup_steps" condition="int">1000</parameter> 520<parameter name="warmupsteps" condition="int">1000</parameter> 521 DumpConfig==false Nothing (configurations, state) will be saved. 522 Walker Samples are dumped every 1 steps. 523</vmc> 524 Restarting, cummulative properties: 525 energy = -2.775 526 variance = 0 527 r2accepted = 1e-10 528 r2proposed = 1e-10 529 Set drift_modifier UNR parameter a = 1 530 Using QMCCostFunction::QMCCostFunction 531 Set drift_modifier UNR parameter a = 1.0000e+00 532 EstimatorManagerBase::add replace LocalEnergy estimator. 533<optimization-report> 534<vmc stage="main" blocks="2000"> 535 Cannot make clones again. Use existing 1 clones 536 Initial partition of walkers 0 1 537 538 Using Particle by Particle moves 539 Walker moves without drift 540 Total Sample Size =20000 541 Walker distribution on root = 0 1 542===== Memory Usage after the buffer registration ===== 543Available memory on node 0, free + buffers : 0 MB 544Memory footprint by rank 0 on node 0 : 0 MB 545================================================== 546 Anonymous Buffer size per walker : 1704 Bytes. 547MEMORY increase 0 MB VMC::resetRun 548==================================================== 549 SimpleFixedNodeBranch::finalize after a VMC block 550 QMC counter = 1 551 time step = 0.05 552 reference energy = -2.14405 553 reference variance = 0.0266808 554==================================================== 555 Execution time = 1.0780e-01 556</vmc> 557<opt stage="setup"> 558 <log> 559 Reading configurations from h5FileRoot descent_ref.s001 560 QMCCostFunction is created with 1 threads. 561 Using Nonlocal PP in Opt: no 562 Number of samples loaded to each thread : 5000 563 VMC Eavg = -2.0372e+00 564 VMC Evar = 1.6758e-01 565 Total weights = 2.0000e+04 566 Execution time = 5.5911e-02 567 </log> 568</opt> 569<opt stage="main" walkers="20000"> 570 <log> 571entering engine_start function 572<optimization-report> 573<vmc stage="main" blocks="2000"> 574 Cannot make clones again. Use existing 1 clones 575 Initial partition of walkers 0 1 576 Using Particle by Particle moves 577 Walker moves without drift 578 Total Sample Size =20000 579 Walker distribution on root = 0 1 580===== Memory Usage after the buffer registration ===== 581Available memory on node 0, free + buffers : 0 MB 582Memory footprint by rank 0 on node 0 : 0 MB 583================================================== 584==================================================== 585 SimpleFixedNodeBranch::finalize after a VMC block 586 QMC counter = 1 587 time step = 0.05 588 reference energy = -2.2591 589 reference variance = 0.0780753 590==================================================== 591 Execution time = 1.0179e-01 592</vmc> 593<opt stage="setup"> 594 <log> 595 Reading configurations from h5FileRoot descent_ref.s001 596 Using Nonlocal PP in Opt: no 597 Number of samples loaded to each thread : 5000 598 VMC Eavg = -2.0520e+00 599 VMC Evar = 1.9836e-01 600 Total weights = 2.0000e+04 601e_sum: -4.1041e+04 602w_sum: 2.0000e+04 603e_avg: -2.0520e+00 604e_square_sum: 8.8185e+04 605e_square_avg: 4.4093e+00 606e_var: 1.9836e-01 607Parameter # 0 Hamiltonian term: 1.4878e+00 608Parameter # 0 Overlap term: -8.0313e-01 609Parameter # 1 Hamiltonian term: 2.3290e-03 610Parameter # 1 Overlap term: -5.5453e-04 611Parameter # 2 Hamiltonian term: 3.3174e-02 612Parameter # 2 Overlap term: -1.4244e-02 613Parameter # 3 Hamiltonian term: 2.1540e-01 614Parameter # 3 Overlap term: -9.2525e-02 615Parameter # 4 Hamiltonian term: 5.1789e-01 616Parameter # 4 Overlap term: -2.6168e-01 617Parameter # 5 Hamiltonian term: 7.7310e-01 618Parameter # 5 Overlap term: -3.8623e-01 619Parameter # 6 Hamiltonian term: 7.7185e-01 620Parameter # 6 Overlap term: -3.9408e-01 621Parameter # 7 Hamiltonian term: 7.4957e-01 622Parameter # 7 Overlap term: -3.5753e-01 623Parameter # 8 Hamiltonian term: 5.7229e-01 624Parameter # 8 Overlap term: -2.7508e-01 625Parameter # 9 Hamiltonian term: 2.9201e-01 626Parameter # 9 Overlap term: -1.4723e-01 627Parameter # 10 Hamiltonian term: 1.2374e-01 628Parameter # 10 Overlap term: -4.9634e-02 629Parameter # 11 Hamiltonian term: 5.1125e-02 630Parameter # 11 Overlap term: -2.8180e-02 631Parameter # 12 Hamiltonian term: 4.2028e-01 632Parameter # 12 Overlap term: -2.0514e-01 633Parameter # 13 Hamiltonian term: 1.1368e+00 634Parameter # 13 Overlap term: -5.3700e-01 635Parameter # 14 Hamiltonian term: 1.6027e+00 636Parameter # 14 Overlap term: -7.9665e-01 637Parameter # 15 Hamiltonian term: 1.4929e+00 638Parameter # 15 Overlap term: -7.4285e-01 639Parameter # 16 Hamiltonian term: 1.1206e+00 640Parameter # 16 Overlap term: -5.1714e-01 641Parameter # 17 Hamiltonian term: 8.9121e-01 642Parameter # 17 Overlap term: -4.2683e-01 643Parameter # 18 Hamiltonian term: 7.5295e-01 644Parameter # 18 Overlap term: -3.7495e-01 645Parameter # 19 Hamiltonian term: 4.5598e-01 646Parameter # 19 Overlap term: -2.3405e-01 647Parameter # 20 Hamiltonian term: 1.9539e-01 648Parameter # 20 Overlap term: -9.7931e-02 649Parameter # 21 Hamiltonian term: 2.1936e-01 650Parameter # 21 Overlap term: -1.5089e-01 651Parameter # 22 Hamiltonian term: 1.4341e+00 652Parameter # 22 Overlap term: -7.0277e-01 653Parameter # 23 Hamiltonian term: 2.3967e+00 654Parameter # 23 Overlap term: -1.1757e+00 655Parameter # 24 Hamiltonian term: 2.6876e+00 656Parameter # 24 Overlap term: -1.2922e+00 657Parameter # 25 Hamiltonian term: 2.8494e+00 658Parameter # 25 Overlap term: -1.3170e+00 659Parameter # 26 Hamiltonian term: 2.8902e+00 660Parameter # 26 Overlap term: -1.4381e+00 661Parameter # 27 Hamiltonian term: 3.2290e+00 662Parameter # 27 Overlap term: -1.6055e+00 663Parameter # 28 Hamiltonian term: 3.1705e+00 664Parameter # 28 Overlap term: -1.5649e+00 665Parameter # 29 Hamiltonian term: 2.5670e+00 666Parameter # 29 Overlap term: -1.2385e+00 667Parameter # 30 Hamiltonian term: 1.7142e+00 668Parameter # 30 Overlap term: -8.4399e-01 669 Execution time = 6.0854e-02 670 </log> 671</opt> 672<opt stage="main" walkers="20000"> 673 <log> 674Number of Parameters: 31 675Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03 676Using RMSprop 677 Execution time = 1.6268e-01 678 </log> 679 <optVariables href="descent_ref.s001.opt.xml"> 680CSFcoeff_1 -5.189112e-01 3 1 ON 0 681uu_0 5.668585e-01 1 1 ON 1 682uu_1 3.675125e-01 1 1 ON 2 683uu_2 2.077087e-01 1 1 ON 3 684uu_3 9.403135e-02 1 1 ON 4 685uu_4 8.272506e-03 1 1 ON 5 686uu_5 -3.220448e-02 1 1 ON 6 687uu_6 -2.573637e-02 1 1 ON 7 688uu_7 8.263630e-03 1 1 ON 8 689uu_8 3.899180e-02 1 1 ON 9 690uu_9 2.613938e-02 1 1 ON 10 691ud_0 9.178463e-01 1 1 ON 11 692ud_1 5.756580e-01 1 1 ON 12 693ud_2 3.455225e-01 1 1 ON 13 694ud_3 1.904302e-01 1 1 ON 14 695ud_4 8.796550e-02 1 1 ON 15 696ud_5 3.214110e-02 1 1 ON 16 697ud_6 3.350231e-02 1 1 ON 17 698ud_7 6.507895e-02 1 1 ON 18 699ud_8 7.857426e-02 1 1 ON 19 700ud_9 5.848393e-02 1 1 ON 20 701eH_0 1.775276e-02 1 1 ON 21 702eH_1 3.007656e-02 1 1 ON 22 703eH_2 -1.129692e-01 1 1 ON 23 704eH_3 -9.491334e-02 1 1 ON 24 705eH_4 -1.079581e-01 1 1 ON 25 706eH_5 -7.488669e-02 1 1 ON 26 707eH_6 -3.559180e-02 1 1 ON 27 708eH_7 -6.857299e-03 1 1 ON 28 709eH_8 7.390757e-03 1 1 ON 29 710eH_9 5.303859e-03 1 1 ON 30 711 </optVariables> 712 Restore the number of walkers to 1, removing 0 walkers. 713</opt> 714</optimization-report> 715 QMC Execution time = 0.3272 secs 716 717========================================================= 718 Start QMCFixedSampleLinearOptimize 719 File Root descent_ref.s002 append = no 720========================================================= 721 Skip QMCDriver::putQMCInfo 722 Resetting Properties of the walkers 1 x 13 723 724========================================================= 725 Start VMC 726 File Root descent_ref.s002 append = no 727========================================================= 728Using existing walkers 729 Resetting Properties of the walkers 1 x 13 730 731<vmc function="put"> 732 qmc_counter=2 my_counter=0 733 time step = 0.05 734 blocks = 2000 735 steps = 3 736 substeps = 1 737 current = 0 738 target samples = 2e+04 739 walkers/mpi = 1 740 741 stepsbetweensamples = 1 742<parameter name="blocks" condition="int">2000</parameter> 743<parameter name="blocks_between_recompute" condition="int">0</parameter> 744<parameter name="check_properties" condition="int">100</parameter> 745<parameter name="checkproperties" condition="int">100</parameter> 746<parameter name="current" condition="int">0</parameter> 747<parameter name="dmcwalkersperthread" condition="real">5000</parameter> 748<parameter name="maxcpusecs" condition="real">3.6e+05</parameter> 749<parameter name="record_configs" condition="int">0</parameter> 750<parameter name="record_walkers" condition="int">1</parameter> 751<parameter name="recordconfigs" condition="int">0</parameter> 752<parameter name="recordwalkers" condition="int">1</parameter> 753<parameter name="rewind" condition="int">0</parameter> 754<parameter name="samples" condition="real">2e+04</parameter> 755<parameter name="samplesperthread" condition="real">5000</parameter> 756<parameter name="steps" condition="int">3</parameter> 757<parameter name="stepsbetweensamples" condition="int">1</parameter> 758<parameter name="store_configs" condition="int">0</parameter> 759<parameter name="storeconfigs" condition="int">0</parameter> 760<parameter name="sub_steps" condition="int">1</parameter> 761<parameter name="substeps" condition="int">1</parameter> 762<parameter name="tau" condition="au">0.05</parameter> 763<parameter name="time_step" condition="au">0.05</parameter> 764<parameter name="timestep" condition="au">0.05</parameter> 765<parameter name="use_drift" condition="string">no</parameter> 766<parameter name="usedrift" condition="string">no</parameter> 767<parameter name="walkers" condition="int">1</parameter> 768<parameter name="warmup_steps" condition="int">1000</parameter> 769<parameter name="warmupsteps" condition="int">1000</parameter> 770 DumpConfig==false Nothing (configurations, state) will be saved. 771 Walker Samples are dumped every 1 steps. 772</vmc> 773 Restarting, cummulative properties: 774 energy = -2.488 775 variance = 0 776 r2accepted = 1e-10 777 r2proposed = 1e-10 778 Set drift_modifier UNR parameter a = 1 779 Using QMCCostFunction::QMCCostFunction 780 Set drift_modifier UNR parameter a = 1.0000e+00 781 EstimatorManagerBase::add replace LocalEnergy estimator. 782<optimization-report> 783<vmc stage="main" blocks="2000"> 784 Cannot make clones again. Use existing 1 clones 785 Initial partition of walkers 0 1 786 787 Using Particle by Particle moves 788 Walker moves without drift 789 Total Sample Size =20000 790 Walker distribution on root = 0 1 791===== Memory Usage after the buffer registration ===== 792Available memory on node 0, free + buffers : 0 MB 793Memory footprint by rank 0 on node 0 : 0 MB 794================================================== 795 Anonymous Buffer size per walker : 1704 Bytes. 796MEMORY increase 0 MB VMC::resetRun 797==================================================== 798 SimpleFixedNodeBranch::finalize after a VMC block 799 QMC counter = 2 800 time step = 0.05 801 reference energy = -1.88191 802 reference variance = 0.215827 803==================================================== 804 Execution time = 1.0931e-01 805</vmc> 806<opt stage="setup"> 807 <log> 808 Reading configurations from h5FileRoot descent_ref.s002 809 QMCCostFunction is created with 1 threads. 810 Using Nonlocal PP in Opt: no 811 Number of samples loaded to each thread : 5000 812 VMC Eavg = -2.0760e+00 813 VMC Evar = 1.8412e-01 814 Total weights = 2.0000e+04 815 Execution time = 5.7983e-02 816 </log> 817</opt> 818<opt stage="main" walkers="20000"> 819 <log> 820entering engine_start function 821<optimization-report> 822<vmc stage="main" blocks="2000"> 823 Cannot make clones again. Use existing 1 clones 824 Initial partition of walkers 0 1 825 Using Particle by Particle moves 826 Walker moves without drift 827 Total Sample Size =20000 828 Walker distribution on root = 0 1 829===== Memory Usage after the buffer registration ===== 830Available memory on node 0, free + buffers : 0 MB 831Memory footprint by rank 0 on node 0 : 0 MB 832================================================== 833==================================================== 834 SimpleFixedNodeBranch::finalize after a VMC block 835 QMC counter = 2 836 time step = 0.05 837 reference energy = -1.67476 838 reference variance = 0.878929 839==================================================== 840 Execution time = 1.0514e-01 841</vmc> 842<opt stage="setup"> 843 <log> 844 Reading configurations from h5FileRoot descent_ref.s002 845 Using Nonlocal PP in Opt: no 846 Number of samples loaded to each thread : 5000 847 VMC Eavg = -2.0957e+00 848 VMC Evar = 1.7056e-01 849 Total weights = 2.0000e+04 850e_sum: -4.1914e+04 851w_sum: 2.0000e+04 852e_avg: -2.0957e+00 853e_square_sum: 9.1249e+04 854e_square_avg: 4.5624e+00 855e_var: 1.7056e-01 856Parameter # 0 Hamiltonian term: 1.3731e+00 857Parameter # 0 Overlap term: -7.1869e-01 858Parameter # 1 Hamiltonian term: -9.3786e-04 859Parameter # 1 Overlap term: -8.9036e-04 860Parameter # 2 Hamiltonian term: 2.8611e-02 861Parameter # 2 Overlap term: -1.5055e-02 862Parameter # 3 Hamiltonian term: 1.9780e-01 863Parameter # 3 Overlap term: -8.8281e-02 864Parameter # 4 Hamiltonian term: 5.0069e-01 865Parameter # 4 Overlap term: -2.4400e-01 866Parameter # 5 Hamiltonian term: 7.5817e-01 867Parameter # 5 Overlap term: -3.6164e-01 868Parameter # 6 Hamiltonian term: 7.8110e-01 869Parameter # 6 Overlap term: -3.7411e-01 870Parameter # 7 Hamiltonian term: 7.5132e-01 871Parameter # 7 Overlap term: -3.4832e-01 872Parameter # 8 Hamiltonian term: 6.0299e-01 873Parameter # 8 Overlap term: -2.8596e-01 874Parameter # 9 Hamiltonian term: 3.2615e-01 875Parameter # 9 Overlap term: -1.7167e-01 876Parameter # 10 Hamiltonian term: 1.6146e-01 877Parameter # 10 Overlap term: -6.9224e-02 878Parameter # 11 Hamiltonian term: 4.7158e-02 879Parameter # 11 Overlap term: -2.5681e-02 880Parameter # 12 Hamiltonian term: 4.3388e-01 881Parameter # 12 Overlap term: -1.9080e-01 882Parameter # 13 Hamiltonian term: 1.1048e+00 883Parameter # 13 Overlap term: -5.1614e-01 884Parameter # 14 Hamiltonian term: 1.6155e+00 885Parameter # 14 Overlap term: -7.6481e-01 886Parameter # 15 Hamiltonian term: 1.5088e+00 887Parameter # 15 Overlap term: -7.3371e-01 888Parameter # 16 Hamiltonian term: 1.1294e+00 889Parameter # 16 Overlap term: -5.3574e-01 890Parameter # 17 Hamiltonian term: 9.3037e-01 891Parameter # 17 Overlap term: -4.4764e-01 892Parameter # 18 Hamiltonian term: 7.9255e-01 893Parameter # 18 Overlap term: -3.8997e-01 894Parameter # 19 Hamiltonian term: 4.9793e-01 895Parameter # 19 Overlap term: -2.4268e-01 896Parameter # 20 Hamiltonian term: 2.3118e-01 897Parameter # 20 Overlap term: -1.0670e-01 898Parameter # 21 Hamiltonian term: 2.6984e-01 899Parameter # 21 Overlap term: -1.4070e-01 900Parameter # 22 Hamiltonian term: 1.3707e+00 901Parameter # 22 Overlap term: -6.7553e-01 902Parameter # 23 Hamiltonian term: 2.4460e+00 903Parameter # 23 Overlap term: -1.1419e+00 904Parameter # 24 Hamiltonian term: 2.6838e+00 905Parameter # 24 Overlap term: -1.2864e+00 906Parameter # 25 Hamiltonian term: 2.9028e+00 907Parameter # 25 Overlap term: -1.3061e+00 908Parameter # 26 Hamiltonian term: 2.9454e+00 909Parameter # 26 Overlap term: -1.4118e+00 910Parameter # 27 Hamiltonian term: 3.1653e+00 911Parameter # 27 Overlap term: -1.5918e+00 912Parameter # 28 Hamiltonian term: 3.2128e+00 913Parameter # 28 Overlap term: -1.5507e+00 914Parameter # 29 Hamiltonian term: 2.6244e+00 915Parameter # 29 Overlap term: -1.2291e+00 916Parameter # 30 Hamiltonian term: 1.7986e+00 917Parameter # 30 Overlap term: -8.4287e-01 918 Execution time = 5.8689e-02 919 </log> 920</opt> 921<opt stage="main" walkers="20000"> 922 <log> 923Number of Parameters: 31 924Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03 925Using RMSprop 926 Execution time = 1.6387e-01 927 </log> 928 <optVariables href="descent_ref.s002.opt.xml"> 929CSFcoeff_1 -5.181552e-01 3 1 ON 0 930uu_0 5.695556e-01 1 1 ON 1 931uu_1 3.700274e-01 1 1 ON 2 932uu_2 2.072055e-01 1 1 ON 3 933uu_3 9.438217e-02 1 1 ON 4 934uu_4 7.226302e-03 1 1 ON 5 935uu_5 -3.246294e-02 1 1 ON 6 936uu_6 -2.668849e-02 1 1 ON 7 937uu_7 8.211213e-03 1 1 ON 8 938uu_8 4.151734e-02 1 1 ON 9 939uu_9 2.503675e-02 1 1 ON 10 940ud_0 9.185638e-01 1 1 ON 11 941ud_1 5.740663e-01 1 1 ON 12 942ud_2 3.451284e-01 1 1 ON 13 943ud_3 1.899100e-01 1 1 ON 14 944ud_4 8.834082e-02 1 1 ON 15 945ud_5 3.271467e-02 1 1 ON 16 946ud_6 3.642594e-02 1 1 ON 17 947ud_7 6.664396e-02 1 1 ON 18 948ud_8 7.875270e-02 1 1 ON 19 949ud_9 5.805910e-02 1 1 ON 20 950eH_0 1.765781e-02 1 1 ON 21 951eH_1 3.270118e-02 1 1 ON 22 952eH_2 -1.135775e-01 1 1 ON 23 953eH_3 -9.455865e-02 1 1 ON 24 954eH_4 -1.090882e-01 1 1 ON 25 955eH_5 -7.522709e-02 1 1 ON 26 956eH_6 -3.420908e-02 1 1 ON 27 957eH_7 -6.694235e-03 1 1 ON 28 958eH_8 5.924617e-03 1 1 ON 29 959eH_9 4.468072e-03 1 1 ON 30 960 </optVariables> 961 Restore the number of walkers to 1, removing 0 walkers. 962</opt> 963</optimization-report> 964 QMC Execution time = 0.332 secs 965 966========================================================= 967 Start QMCFixedSampleLinearOptimize 968 File Root descent_ref.s003 append = no 969========================================================= 970 Skip QMCDriver::putQMCInfo 971 Resetting Properties of the walkers 1 x 13 972 973========================================================= 974 Start VMC 975 File Root descent_ref.s003 append = no 976========================================================= 977Using existing walkers 978 Resetting Properties of the walkers 1 x 13 979 980<vmc function="put"> 981 qmc_counter=3 my_counter=0 982 time step = 0.05 983 blocks = 2000 984 steps = 3 985 substeps = 1 986 current = 0 987 target samples = 2e+04 988 walkers/mpi = 1 989 990 stepsbetweensamples = 1 991<parameter name="blocks" condition="int">2000</parameter> 992<parameter name="blocks_between_recompute" condition="int">0</parameter> 993<parameter name="check_properties" condition="int">100</parameter> 994<parameter name="checkproperties" condition="int">100</parameter> 995<parameter name="current" condition="int">0</parameter> 996<parameter name="dmcwalkersperthread" condition="real">5000</parameter> 997<parameter name="maxcpusecs" condition="real">3.6e+05</parameter> 998<parameter name="record_configs" condition="int">0</parameter> 999<parameter name="record_walkers" condition="int">1</parameter> 1000<parameter name="recordconfigs" condition="int">0</parameter> 1001<parameter name="recordwalkers" condition="int">1</parameter> 1002<parameter name="rewind" condition="int">0</parameter> 1003<parameter name="samples" condition="real">2e+04</parameter> 1004<parameter name="samplesperthread" condition="real">5000</parameter> 1005<parameter name="steps" condition="int">3</parameter> 1006<parameter name="stepsbetweensamples" condition="int">1</parameter> 1007<parameter name="store_configs" condition="int">0</parameter> 1008<parameter name="storeconfigs" condition="int">0</parameter> 1009<parameter name="sub_steps" condition="int">1</parameter> 1010<parameter name="substeps" condition="int">1</parameter> 1011<parameter name="tau" condition="au">0.05</parameter> 1012<parameter name="time_step" condition="au">0.05</parameter> 1013<parameter name="timestep" condition="au">0.05</parameter> 1014<parameter name="use_drift" condition="string">no</parameter> 1015<parameter name="usedrift" condition="string">no</parameter> 1016<parameter name="walkers" condition="int">1</parameter> 1017<parameter name="warmup_steps" condition="int">1000</parameter> 1018<parameter name="warmupsteps" condition="int">1000</parameter> 1019 DumpConfig==false Nothing (configurations, state) will be saved. 1020 Walker Samples are dumped every 1 steps. 1021</vmc> 1022 Restarting, cummulative properties: 1023 energy = -2.252 1024 variance = 0 1025 r2accepted = 1e-10 1026 r2proposed = 1e-10 1027 Set drift_modifier UNR parameter a = 1 1028 Using QMCCostFunction::QMCCostFunction 1029 Set drift_modifier UNR parameter a = 1.0000e+00 1030 EstimatorManagerBase::add replace LocalEnergy estimator. 1031<optimization-report> 1032<vmc stage="main" blocks="2000"> 1033 Cannot make clones again. Use existing 1 clones 1034 Initial partition of walkers 0 1 1035 1036 Using Particle by Particle moves 1037 Walker moves without drift 1038 Total Sample Size =20000 1039 Walker distribution on root = 0 1 1040===== Memory Usage after the buffer registration ===== 1041Available memory on node 0, free + buffers : 0 MB 1042Memory footprint by rank 0 on node 0 : 0 MB 1043================================================== 1044 Anonymous Buffer size per walker : 1704 Bytes. 1045MEMORY increase 0 MB VMC::resetRun 1046==================================================== 1047 SimpleFixedNodeBranch::finalize after a VMC block 1048 QMC counter = 3 1049 time step = 0.05 1050 reference energy = -2.23176 1051 reference variance = 0.0380938 1052==================================================== 1053 Execution time = 1.1343e-01 1054</vmc> 1055<opt stage="setup"> 1056 <log> 1057 Reading configurations from h5FileRoot descent_ref.s003 1058 QMCCostFunction is created with 1 threads. 1059 Using Nonlocal PP in Opt: no 1060 Number of samples loaded to each thread : 5000 1061 VMC Eavg = -1.8914e+00 1062 VMC Evar = 4.1495e-01 1063 Total weights = 2.0000e+04 1064 Execution time = 5.8224e-02 1065 </log> 1066</opt> 1067<opt stage="main" walkers="20000"> 1068 <log> 1069entering engine_start function 1070<optimization-report> 1071<vmc stage="main" blocks="2000"> 1072 Cannot make clones again. Use existing 1 clones 1073 Initial partition of walkers 0 1 1074 Using Particle by Particle moves 1075 Walker moves without drift 1076 Total Sample Size =20000 1077 Walker distribution on root = 0 1 1078===== Memory Usage after the buffer registration ===== 1079Available memory on node 0, free + buffers : 0 MB 1080Memory footprint by rank 0 on node 0 : 0 MB 1081================================================== 1082==================================================== 1083 SimpleFixedNodeBranch::finalize after a VMC block 1084 QMC counter = 3 1085 time step = 0.05 1086 reference energy = -1.94742 1087 reference variance = 0.139051 1088==================================================== 1089 Execution time = 9.9193e-02 1090</vmc> 1091<opt stage="setup"> 1092 <log> 1093 Reading configurations from h5FileRoot descent_ref.s003 1094 Using Nonlocal PP in Opt: no 1095 Number of samples loaded to each thread : 5000 1096 VMC Eavg = -2.0590e+00 1097 VMC Evar = 1.7044e-01 1098 Total weights = 2.0000e+04 1099e_sum: -4.1181e+04 1100w_sum: 2.0000e+04 1101e_avg: -2.0590e+00 1102e_square_sum: 8.8201e+04 1103e_square_avg: 4.4101e+00 1104e_var: 1.7044e-01 1105Parameter # 0 Hamiltonian term: 1.4894e+00 1106Parameter # 0 Overlap term: -7.9323e-01 1107Parameter # 1 Hamiltonian term: 1.6858e-03 1108Parameter # 1 Overlap term: -9.8684e-04 1109Parameter # 2 Hamiltonian term: 3.0756e-02 1110Parameter # 2 Overlap term: -2.0343e-02 1111Parameter # 3 Hamiltonian term: 2.0553e-01 1112Parameter # 3 Overlap term: -1.0990e-01 1113Parameter # 4 Hamiltonian term: 5.5417e-01 1114Parameter # 4 Overlap term: -2.6846e-01 1115Parameter # 5 Hamiltonian term: 7.5561e-01 1116Parameter # 5 Overlap term: -3.7292e-01 1117Parameter # 6 Hamiltonian term: 7.4798e-01 1118Parameter # 6 Overlap term: -3.5628e-01 1119Parameter # 7 Hamiltonian term: 7.2683e-01 1120Parameter # 7 Overlap term: -3.3319e-01 1121Parameter # 8 Hamiltonian term: 5.7791e-01 1122Parameter # 8 Overlap term: -2.8656e-01 1123Parameter # 9 Hamiltonian term: 3.3120e-01 1124Parameter # 9 Overlap term: -1.6736e-01 1125Parameter # 10 Hamiltonian term: 1.4087e-01 1126Parameter # 10 Overlap term: -6.3252e-02 1127Parameter # 11 Hamiltonian term: 4.7256e-02 1128Parameter # 11 Overlap term: -2.8971e-02 1129Parameter # 12 Hamiltonian term: 4.3629e-01 1130Parameter # 12 Overlap term: -2.0302e-01 1131Parameter # 13 Hamiltonian term: 1.1045e+00 1132Parameter # 13 Overlap term: -5.3104e-01 1133Parameter # 14 Hamiltonian term: 1.6534e+00 1134Parameter # 14 Overlap term: -7.9768e-01 1135Parameter # 15 Hamiltonian term: 1.5234e+00 1136Parameter # 15 Overlap term: -7.7785e-01 1137Parameter # 16 Hamiltonian term: 1.1235e+00 1138Parameter # 16 Overlap term: -5.5043e-01 1139Parameter # 17 Hamiltonian term: 8.7420e-01 1140Parameter # 17 Overlap term: -4.2428e-01 1141Parameter # 18 Hamiltonian term: 7.3129e-01 1142Parameter # 18 Overlap term: -3.4220e-01 1143Parameter # 19 Hamiltonian term: 4.5997e-01 1144Parameter # 19 Overlap term: -2.0509e-01 1145Parameter # 20 Hamiltonian term: 1.9488e-01 1146Parameter # 20 Overlap term: -9.3877e-02 1147Parameter # 21 Hamiltonian term: 2.2859e-01 1148Parameter # 21 Overlap term: -1.5082e-01 1149Parameter # 22 Hamiltonian term: 1.3598e+00 1150Parameter # 22 Overlap term: -6.9854e-01 1151Parameter # 23 Hamiltonian term: 2.5397e+00 1152Parameter # 23 Overlap term: -1.1443e+00 1153Parameter # 24 Hamiltonian term: 2.6984e+00 1154Parameter # 24 Overlap term: -1.2867e+00 1155Parameter # 25 Hamiltonian term: 2.6740e+00 1156Parameter # 25 Overlap term: -1.3436e+00 1157Parameter # 26 Hamiltonian term: 2.9934e+00 1158Parameter # 26 Overlap term: -1.4266e+00 1159Parameter # 27 Hamiltonian term: 3.2485e+00 1160Parameter # 27 Overlap term: -1.6030e+00 1161Parameter # 28 Hamiltonian term: 3.2005e+00 1162Parameter # 28 Overlap term: -1.6023e+00 1163Parameter # 29 Hamiltonian term: 2.6710e+00 1164Parameter # 29 Overlap term: -1.2825e+00 1165Parameter # 30 Hamiltonian term: 1.7083e+00 1166Parameter # 30 Overlap term: -8.7224e-01 1167 Execution time = 6.3798e-02 1168 </log> 1169</opt> 1170<opt stage="main" walkers="20000"> 1171 <log> 1172Number of Parameters: 31 1173Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03 1174Using RMSprop 1175 Execution time = 1.6304e-01 1176 </log> 1177 <optVariables href="descent_ref.s003.opt.xml"> 1178CSFcoeff_1 -5.173002e-01 3 1 ON 0 1179uu_0 5.690140e-01 1 1 ON 1 1180uu_1 3.726390e-01 1 1 ON 2 1181uu_2 2.099055e-01 1 1 ON 3 1182uu_3 9.397978e-02 1 1 ON 4 1183uu_4 9.070083e-03 1 1 ON 5 1184uu_5 -3.294670e-02 1 1 ON 6 1185uu_6 -2.829551e-02 1 1 ON 7 1186uu_7 8.765547e-03 1 1 ON 8 1187uu_8 4.160519e-02 1 1 ON 9 1188uu_9 2.444144e-02 1 1 ON 10 1189ud_0 9.199670e-01 1 1 ON 11 1190ud_1 5.737837e-01 1 1 ON 12 1191ud_2 3.450298e-01 1 1 ON 13 1192ud_3 1.897553e-01 1 1 ON 14 1193ud_4 8.960266e-02 1 1 ON 15 1194ud_5 3.332771e-02 1 1 ON 16 1195ud_6 3.566490e-02 1 1 ON 17 1196ud_7 6.392754e-02 1 1 ON 18 1197ud_8 7.658710e-02 1 1 ON 19 1198ud_9 5.810945e-02 1 1 ON 20 1199eH_0 1.940674e-02 1 1 ON 21 1200eH_1 3.466636e-02 1 1 ON 22 1201eH_2 -1.151312e-01 1 1 ON 23 1202eH_3 -9.538435e-02 1 1 ON 24 1203eH_4 -1.075940e-01 1 1 ON 25 1204eH_5 -7.796456e-02 1 1 ON 26 1205eH_6 -3.428591e-02 1 1 ON 27 1206eH_7 -6.111762e-03 1 1 ON 28 1207eH_8 5.469611e-03 1 1 ON 29 1208eH_9 6.488729e-03 1 1 ON 30 1209 </optVariables> 1210 Restore the number of walkers to 1, removing 0 walkers. 1211</opt> 1212</optimization-report> 1213 QMC Execution time = 0.3357 secs 1214 1215========================================================= 1216 Start QMCFixedSampleLinearOptimize 1217 File Root descent_ref.s004 append = no 1218========================================================= 1219 Skip QMCDriver::putQMCInfo 1220 Resetting Properties of the walkers 1 x 13 1221 1222========================================================= 1223 Start VMC 1224 File Root descent_ref.s004 append = no 1225========================================================= 1226Using existing walkers 1227 Resetting Properties of the walkers 1 x 13 1228 1229<vmc function="put"> 1230 qmc_counter=4 my_counter=0 1231 time step = 0.05 1232 blocks = 2000 1233 steps = 3 1234 substeps = 1 1235 current = 0 1236 target samples = 2e+04 1237 walkers/mpi = 1 1238 1239 stepsbetweensamples = 1 1240<parameter name="blocks" condition="int">2000</parameter> 1241<parameter name="blocks_between_recompute" condition="int">0</parameter> 1242<parameter name="check_properties" condition="int">100</parameter> 1243<parameter name="checkproperties" condition="int">100</parameter> 1244<parameter name="current" condition="int">0</parameter> 1245<parameter name="dmcwalkersperthread" condition="real">5000</parameter> 1246<parameter name="maxcpusecs" condition="real">3.6e+05</parameter> 1247<parameter name="record_configs" condition="int">0</parameter> 1248<parameter name="record_walkers" condition="int">1</parameter> 1249<parameter name="recordconfigs" condition="int">0</parameter> 1250<parameter name="recordwalkers" condition="int">1</parameter> 1251<parameter name="rewind" condition="int">0</parameter> 1252<parameter name="samples" condition="real">2e+04</parameter> 1253<parameter name="samplesperthread" condition="real">5000</parameter> 1254<parameter name="steps" condition="int">3</parameter> 1255<parameter name="stepsbetweensamples" condition="int">1</parameter> 1256<parameter name="store_configs" condition="int">0</parameter> 1257<parameter name="storeconfigs" condition="int">0</parameter> 1258<parameter name="sub_steps" condition="int">1</parameter> 1259<parameter name="substeps" condition="int">1</parameter> 1260<parameter name="tau" condition="au">0.05</parameter> 1261<parameter name="time_step" condition="au">0.05</parameter> 1262<parameter name="timestep" condition="au">0.05</parameter> 1263<parameter name="use_drift" condition="string">no</parameter> 1264<parameter name="usedrift" condition="string">no</parameter> 1265<parameter name="walkers" condition="int">1</parameter> 1266<parameter name="warmup_steps" condition="int">1000</parameter> 1267<parameter name="warmupsteps" condition="int">1000</parameter> 1268 DumpConfig==false Nothing (configurations, state) will be saved. 1269 Walker Samples are dumped every 1 steps. 1270</vmc> 1271 Restarting, cummulative properties: 1272 energy = -2.211 1273 variance = 0 1274 r2accepted = 1e-10 1275 r2proposed = 1e-10 1276 Set drift_modifier UNR parameter a = 1 1277 Using QMCCostFunction::QMCCostFunction 1278 Set drift_modifier UNR parameter a = 1.0000e+00 1279 EstimatorManagerBase::add replace LocalEnergy estimator. 1280<optimization-report> 1281<vmc stage="main" blocks="2000"> 1282 Cannot make clones again. Use existing 1 clones 1283 Initial partition of walkers 0 1 1284 1285 Using Particle by Particle moves 1286 Walker moves without drift 1287 Total Sample Size =20000 1288 Walker distribution on root = 0 1 1289===== Memory Usage after the buffer registration ===== 1290Available memory on node 0, free + buffers : 0 MB 1291Memory footprint by rank 0 on node 0 : 0 MB 1292================================================== 1293 Anonymous Buffer size per walker : 1704 Bytes. 1294MEMORY increase 0 MB VMC::resetRun 1295==================================================== 1296 SimpleFixedNodeBranch::finalize after a VMC block 1297 QMC counter = 4 1298 time step = 0.05 1299 reference energy = -1.86503 1300 reference variance = 0.0572582 1301==================================================== 1302 Execution time = 1.2256e-01 1303</vmc> 1304<opt stage="setup"> 1305 <log> 1306 Reading configurations from h5FileRoot descent_ref.s004 1307 QMCCostFunction is created with 1 threads. 1308 Using Nonlocal PP in Opt: no 1309 Number of samples loaded to each thread : 5000 1310 VMC Eavg = -2.0730e+00 1311 VMC Evar = 1.7249e-01 1312 Total weights = 2.0000e+04 1313 Execution time = 5.8482e-02 1314 </log> 1315</opt> 1316<opt stage="main" walkers="20000"> 1317 <log> 1318entering engine_start function 1319<optimization-report> 1320<vmc stage="main" blocks="2000"> 1321 Cannot make clones again. Use existing 1 clones 1322 Initial partition of walkers 0 1 1323 Using Particle by Particle moves 1324 Walker moves without drift 1325 Total Sample Size =20000 1326 Walker distribution on root = 0 1 1327===== Memory Usage after the buffer registration ===== 1328Available memory on node 0, free + buffers : 0 MB 1329Memory footprint by rank 0 on node 0 : 0 MB 1330================================================== 1331==================================================== 1332 SimpleFixedNodeBranch::finalize after a VMC block 1333 QMC counter = 4 1334 time step = 0.05 1335 reference energy = -2.20401 1336 reference variance = 0.190975 1337==================================================== 1338 Execution time = 9.8602e-02 1339</vmc> 1340<opt stage="setup"> 1341 <log> 1342 Reading configurations from h5FileRoot descent_ref.s004 1343 Using Nonlocal PP in Opt: no 1344 Number of samples loaded to each thread : 5000 1345 VMC Eavg = -2.0566e+00 1346 VMC Evar = 1.6497e-01 1347 Total weights = 2.0000e+04 1348e_sum: -4.1131e+04 1349w_sum: 2.0000e+04 1350e_avg: -2.0566e+00 1351e_square_sum: 8.7889e+04 1352e_square_avg: 4.3944e+00 1353e_var: 1.6497e-01 1354Parameter # 0 Hamiltonian term: 1.2448e+00 1355Parameter # 0 Overlap term: -6.6851e-01 1356Parameter # 1 Hamiltonian term: -8.3101e-04 1357Parameter # 1 Overlap term: -9.1481e-04 1358Parameter # 2 Hamiltonian term: 3.5748e-02 1359Parameter # 2 Overlap term: -1.6083e-02 1360Parameter # 3 Hamiltonian term: 1.9190e-01 1361Parameter # 3 Overlap term: -1.0085e-01 1362Parameter # 4 Hamiltonian term: 5.3752e-01 1363Parameter # 4 Overlap term: -2.6772e-01 1364Parameter # 5 Hamiltonian term: 7.6756e-01 1365Parameter # 5 Overlap term: -3.8144e-01 1366Parameter # 6 Hamiltonian term: 8.0165e-01 1367Parameter # 6 Overlap term: -3.7702e-01 1368Parameter # 7 Hamiltonian term: 7.1407e-01 1369Parameter # 7 Overlap term: -3.5584e-01 1370Parameter # 8 Hamiltonian term: 5.8289e-01 1371Parameter # 8 Overlap term: -2.7758e-01 1372Parameter # 9 Hamiltonian term: 3.1349e-01 1373Parameter # 9 Overlap term: -1.4685e-01 1374Parameter # 10 Hamiltonian term: 1.2809e-01 1375Parameter # 10 Overlap term: -5.4725e-02 1376Parameter # 11 Hamiltonian term: 6.9496e-02 1377Parameter # 11 Overlap term: -2.9327e-02 1378Parameter # 12 Hamiltonian term: 4.4960e-01 1379Parameter # 12 Overlap term: -2.2437e-01 1380Parameter # 13 Hamiltonian term: 1.1771e+00 1381Parameter # 13 Overlap term: -5.7336e-01 1382Parameter # 14 Hamiltonian term: 1.6530e+00 1383Parameter # 14 Overlap term: -8.1638e-01 1384Parameter # 15 Hamiltonian term: 1.5266e+00 1385Parameter # 15 Overlap term: -7.4514e-01 1386Parameter # 16 Hamiltonian term: 1.0819e+00 1387Parameter # 16 Overlap term: -5.2542e-01 1388Parameter # 17 Hamiltonian term: 8.7234e-01 1389Parameter # 17 Overlap term: -4.1499e-01 1390Parameter # 18 Hamiltonian term: 7.0302e-01 1391Parameter # 18 Overlap term: -3.4581e-01 1392Parameter # 19 Hamiltonian term: 4.4383e-01 1393Parameter # 19 Overlap term: -2.0427e-01 1394Parameter # 20 Hamiltonian term: 1.7280e-01 1395Parameter # 20 Overlap term: -8.3967e-02 1396Parameter # 21 Hamiltonian term: 2.9154e-01 1397Parameter # 21 Overlap term: -1.4592e-01 1398Parameter # 22 Hamiltonian term: 1.3760e+00 1399Parameter # 22 Overlap term: -7.0536e-01 1400Parameter # 23 Hamiltonian term: 2.4756e+00 1401Parameter # 23 Overlap term: -1.1899e+00 1402Parameter # 24 Hamiltonian term: 2.7555e+00 1403Parameter # 24 Overlap term: -1.3215e+00 1404Parameter # 25 Hamiltonian term: 2.7442e+00 1405Parameter # 25 Overlap term: -1.3385e+00 1406Parameter # 26 Hamiltonian term: 2.8768e+00 1407Parameter # 26 Overlap term: -1.4266e+00 1408Parameter # 27 Hamiltonian term: 3.2947e+00 1409Parameter # 27 Overlap term: -1.5923e+00 1410Parameter # 28 Hamiltonian term: 3.2716e+00 1411Parameter # 28 Overlap term: -1.5777e+00 1412Parameter # 29 Hamiltonian term: 2.5620e+00 1413Parameter # 29 Overlap term: -1.2731e+00 1414Parameter # 30 Hamiltonian term: 1.7209e+00 1415Parameter # 30 Overlap term: -8.5894e-01 1416 Execution time = 5.8948e-02 1417 </log> 1418</opt> 1419<opt stage="main" walkers="20000"> 1420 <log> 1421Number of Parameters: 31 1422Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03 1423Using RMSprop 1424 Execution time = 1.5761e-01 1425 </log> 1426 <optVariables href="descent_ref.s004.opt.xml"> 1427CSFcoeff_1 -5.166584e-01 3 1 ON 0 1428uu_0 5.708610e-01 1 1 ON 1 1429uu_1 3.706414e-01 1 1 ON 2 1430uu_2 2.105720e-01 1 1 ON 3 1431uu_3 9.502318e-02 1 1 ON 4 1432uu_4 1.045696e-02 1 1 ON 5 1433uu_5 -3.359189e-02 1 1 ON 6 1434uu_6 -2.662900e-02 1 1 ON 7 1435uu_7 8.075208e-03 1 1 ON 8 1436uu_8 4.018526e-02 1 1 ON 9 1437uu_9 2.315636e-02 1 1 ON 10 1438ud_0 9.180290e-01 1 1 ON 11 1439ud_1 5.746638e-01 1 1 ON 12 1440ud_2 3.452404e-01 1 1 ON 13 1441ud_3 1.904722e-01 1 1 ON 14 1442ud_4 8.915601e-02 1 1 ON 15 1443ud_5 3.307384e-02 1 1 ON 16 1444ud_6 3.293906e-02 1 1 ON 17 1445ud_7 6.527579e-02 1 1 ON 18 1446ud_8 7.614938e-02 1 1 ON 19 1447ud_9 5.813208e-02 1 1 ON 20 1448eH_0 1.885841e-02 1 1 ON 21 1449eH_1 3.577674e-02 1 1 ON 22 1450eH_2 -1.147407e-01 1 1 ON 23 1451eH_3 -9.568193e-02 1 1 ON 24 1452eH_4 -1.078539e-01 1 1 ON 25 1453eH_5 -7.495174e-02 1 1 ON 26 1454eH_6 -3.466989e-02 1 1 ON 27 1455eH_7 -6.553606e-03 1 1 ON 28 1456eH_8 7.686755e-03 1 1 ON 29 1457eH_9 6.721248e-03 1 1 ON 30 1458 </optVariables> 1459 Restore the number of walkers to 1, removing 0 walkers. 1460</opt> 1461</optimization-report> 1462 QMC Execution time = 0.3395 secs 1463 1464========================================================= 1465 Start QMCFixedSampleLinearOptimize 1466 File Root descent_ref.s005 append = no 1467========================================================= 1468 Skip QMCDriver::putQMCInfo 1469 Resetting Properties of the walkers 1 x 13 1470 1471========================================================= 1472 Start VMC 1473 File Root descent_ref.s005 append = no 1474========================================================= 1475Using existing walkers 1476 Resetting Properties of the walkers 1 x 13 1477 1478<vmc function="put"> 1479 qmc_counter=5 my_counter=0 1480 time step = 0.05 1481 blocks = 2000 1482 steps = 3 1483 substeps = 1 1484 current = 0 1485 target samples = 2e+04 1486 walkers/mpi = 1 1487 1488 stepsbetweensamples = 1 1489<parameter name="blocks" condition="int">2000</parameter> 1490<parameter name="blocks_between_recompute" condition="int">0</parameter> 1491<parameter name="check_properties" condition="int">100</parameter> 1492<parameter name="checkproperties" condition="int">100</parameter> 1493<parameter name="current" condition="int">0</parameter> 1494<parameter name="dmcwalkersperthread" condition="real">5000</parameter> 1495<parameter name="maxcpusecs" condition="real">3.6e+05</parameter> 1496<parameter name="record_configs" condition="int">0</parameter> 1497<parameter name="record_walkers" condition="int">1</parameter> 1498<parameter name="recordconfigs" condition="int">0</parameter> 1499<parameter name="recordwalkers" condition="int">1</parameter> 1500<parameter name="rewind" condition="int">0</parameter> 1501<parameter name="samples" condition="real">2e+04</parameter> 1502<parameter name="samplesperthread" condition="real">5000</parameter> 1503<parameter name="steps" condition="int">3</parameter> 1504<parameter name="stepsbetweensamples" condition="int">1</parameter> 1505<parameter name="store_configs" condition="int">0</parameter> 1506<parameter name="storeconfigs" condition="int">0</parameter> 1507<parameter name="sub_steps" condition="int">1</parameter> 1508<parameter name="substeps" condition="int">1</parameter> 1509<parameter name="tau" condition="au">0.05</parameter> 1510<parameter name="time_step" condition="au">0.05</parameter> 1511<parameter name="timestep" condition="au">0.05</parameter> 1512<parameter name="use_drift" condition="string">no</parameter> 1513<parameter name="usedrift" condition="string">no</parameter> 1514<parameter name="walkers" condition="int">1</parameter> 1515<parameter name="warmup_steps" condition="int">1000</parameter> 1516<parameter name="warmupsteps" condition="int">1000</parameter> 1517 DumpConfig==false Nothing (configurations, state) will be saved. 1518 Walker Samples are dumped every 1 steps. 1519</vmc> 1520 Restarting, cummulative properties: 1521 energy = -2.176 1522 variance = 0 1523 r2accepted = 1e-10 1524 r2proposed = 1e-10 1525 Set drift_modifier UNR parameter a = 1 1526 Using QMCCostFunction::QMCCostFunction 1527 Set drift_modifier UNR parameter a = 1.0000e+00 1528 EstimatorManagerBase::add replace LocalEnergy estimator. 1529<optimization-report> 1530<vmc stage="main" blocks="2000"> 1531 Cannot make clones again. Use existing 1 clones 1532 Initial partition of walkers 0 1 1533 1534 Using Particle by Particle moves 1535 Walker moves without drift 1536 Total Sample Size =20000 1537 Walker distribution on root = 0 1 1538===== Memory Usage after the buffer registration ===== 1539Available memory on node 0, free + buffers : 0 MB 1540Memory footprint by rank 0 on node 0 : 0 MB 1541================================================== 1542 Anonymous Buffer size per walker : 1704 Bytes. 1543MEMORY increase 0 MB VMC::resetRun 1544==================================================== 1545 SimpleFixedNodeBranch::finalize after a VMC block 1546 QMC counter = 5 1547 time step = 0.05 1548 reference energy = -1.55052 1549 reference variance = 0.179983 1550==================================================== 1551 Execution time = 1.1033e-01 1552</vmc> 1553<opt stage="setup"> 1554 <log> 1555 Reading configurations from h5FileRoot descent_ref.s005 1556 QMCCostFunction is created with 1 threads. 1557 Using Nonlocal PP in Opt: no 1558 Number of samples loaded to each thread : 5000 1559 VMC Eavg = -2.0725e+00 1560 VMC Evar = 1.8600e-01 1561 Total weights = 2.0000e+04 1562 Execution time = 5.9174e-02 1563 </log> 1564</opt> 1565<opt stage="main" walkers="20000"> 1566 <log> 1567entering engine_start function 1568<optimization-report> 1569<vmc stage="main" blocks="2000"> 1570 Cannot make clones again. Use existing 1 clones 1571 Initial partition of walkers 0 1 1572 Using Particle by Particle moves 1573 Walker moves without drift 1574 Total Sample Size =20000 1575 Walker distribution on root = 0 1 1576===== Memory Usage after the buffer registration ===== 1577Available memory on node 0, free + buffers : 0 MB 1578Memory footprint by rank 0 on node 0 : 0 MB 1579================================================== 1580==================================================== 1581 SimpleFixedNodeBranch::finalize after a VMC block 1582 QMC counter = 5 1583 time step = 0.05 1584 reference energy = -1.97416 1585 reference variance = 0.0434321 1586==================================================== 1587 Execution time = 9.5868e-02 1588</vmc> 1589<opt stage="setup"> 1590 <log> 1591 Reading configurations from h5FileRoot descent_ref.s005 1592 Using Nonlocal PP in Opt: no 1593 Number of samples loaded to each thread : 5000 1594 VMC Eavg = -2.0483e+00 1595 VMC Evar = 1.7416e-01 1596 Total weights = 2.0000e+04 1597e_sum: -4.0966e+04 1598w_sum: 2.0000e+04 1599e_avg: -2.0483e+00 1600e_square_sum: 8.7394e+04 1601e_square_avg: 4.3697e+00 1602e_var: 1.7416e-01 1603Parameter # 0 Hamiltonian term: 1.4216e+00 1604Parameter # 0 Overlap term: -7.6575e-01 1605Parameter # 1 Hamiltonian term: 1.1713e-03 1606Parameter # 1 Overlap term: -9.9676e-04 1607Parameter # 2 Hamiltonian term: 2.6315e-02 1608Parameter # 2 Overlap term: -1.8010e-02 1609Parameter # 3 Hamiltonian term: 2.0533e-01 1610Parameter # 3 Overlap term: -9.6743e-02 1611Parameter # 4 Hamiltonian term: 5.6625e-01 1612Parameter # 4 Overlap term: -2.5644e-01 1613Parameter # 5 Hamiltonian term: 7.6770e-01 1614Parameter # 5 Overlap term: -3.9261e-01 1615Parameter # 6 Hamiltonian term: 7.9720e-01 1616Parameter # 6 Overlap term: -3.9854e-01 1617Parameter # 7 Hamiltonian term: 7.0179e-01 1618Parameter # 7 Overlap term: -3.4741e-01 1619Parameter # 8 Hamiltonian term: 5.5138e-01 1620Parameter # 8 Overlap term: -2.5996e-01 1621Parameter # 9 Hamiltonian term: 3.1849e-01 1622Parameter # 9 Overlap term: -1.4623e-01 1623Parameter # 10 Hamiltonian term: 1.1066e-01 1624Parameter # 10 Overlap term: -6.1865e-02 1625Parameter # 11 Hamiltonian term: 5.2536e-02 1626Parameter # 11 Overlap term: -2.6422e-02 1627Parameter # 12 Hamiltonian term: 3.9938e-01 1628Parameter # 12 Overlap term: -1.9955e-01 1629Parameter # 13 Hamiltonian term: 1.1299e+00 1630Parameter # 13 Overlap term: -5.1862e-01 1631Parameter # 14 Hamiltonian term: 1.6353e+00 1632Parameter # 14 Overlap term: -7.8042e-01 1633Parameter # 15 Hamiltonian term: 1.5017e+00 1634Parameter # 15 Overlap term: -7.6498e-01 1635Parameter # 16 Hamiltonian term: 1.1242e+00 1636Parameter # 16 Overlap term: -5.5204e-01 1637Parameter # 17 Hamiltonian term: 8.7874e-01 1638Parameter # 17 Overlap term: -4.3419e-01 1639Parameter # 18 Hamiltonian term: 7.2971e-01 1640Parameter # 18 Overlap term: -3.5826e-01 1641Parameter # 19 Hamiltonian term: 4.5883e-01 1642Parameter # 19 Overlap term: -2.1942e-01 1643Parameter # 20 Hamiltonian term: 2.0198e-01 1644Parameter # 20 Overlap term: -1.0032e-01 1645Parameter # 21 Hamiltonian term: 2.8189e-01 1646Parameter # 21 Overlap term: -1.3362e-01 1647Parameter # 22 Hamiltonian term: 1.3632e+00 1648Parameter # 22 Overlap term: -6.5383e-01 1649Parameter # 23 Hamiltonian term: 2.3906e+00 1650Parameter # 23 Overlap term: -1.1357e+00 1651Parameter # 24 Hamiltonian term: 2.6131e+00 1652Parameter # 24 Overlap term: -1.3009e+00 1653Parameter # 25 Hamiltonian term: 2.7254e+00 1654Parameter # 25 Overlap term: -1.3324e+00 1655Parameter # 26 Hamiltonian term: 2.9266e+00 1656Parameter # 26 Overlap term: -1.4300e+00 1657Parameter # 27 Hamiltonian term: 3.2887e+00 1658Parameter # 27 Overlap term: -1.5992e+00 1659Parameter # 28 Hamiltonian term: 3.3517e+00 1660Parameter # 28 Overlap term: -1.5794e+00 1661Parameter # 29 Hamiltonian term: 2.5550e+00 1662Parameter # 29 Overlap term: -1.3085e+00 1663Parameter # 30 Hamiltonian term: 1.7265e+00 1664Parameter # 30 Overlap term: -9.1481e-01 1665 Execution time = 6.0993e-02 1666 </log> 1667</opt> 1668<opt stage="main" walkers="20000"> 1669 <log> 1670Number of Parameters: 31 1671Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03 1672Using RMSprop 1673 Execution time = 1.5690e-01 1674 </log> 1675 <optVariables href="descent_ref.s005.opt.xml"> 1676CSFcoeff_1 -5.158910e-01 3 1 ON 0 1677uu_0 5.707176e-01 1 1 ON 1 1678uu_1 3.732291e-01 1 1 ON 2 1679uu_2 2.093165e-01 1 1 ON 3 1680uu_3 9.230812e-02 1 1 ON 4 1681uu_4 1.236785e-02 1 1 ON 5 1682uu_5 -3.268035e-02 1 1 ON 6 1683uu_6 -2.648701e-02 1 1 ON 7 1684uu_7 7.498138e-03 1 1 ON 8 1685uu_8 3.909700e-02 1 1 ON 9 1686uu_9 2.553906e-02 1 1 ON 10 1687ud_0 9.187415e-01 1 1 ON 11 1688ud_1 5.748861e-01 1 1 ON 12 1689ud_2 3.432910e-01 1 1 ON 13 1690ud_3 1.893754e-01 1 1 ON 14 1691ud_4 9.029232e-02 1 1 ON 15 1692ud_5 3.343786e-02 1 1 ON 16 1693ud_6 3.545687e-02 1 1 ON 17 1694ud_7 6.534503e-02 1 1 ON 18 1695ud_8 7.614478e-02 1 1 ON 19 1696ud_9 5.830455e-02 1 1 ON 20 1697eH_0 1.856993e-02 1 1 ON 21 1698eH_1 3.418191e-02 1 1 ON 22 1699eH_2 -1.152531e-01 1 1 ON 23 1700eH_3 -9.466471e-02 1 1 ON 24 1701eH_4 -1.078502e-01 1 1 ON 25 1702eH_5 -7.567396e-02 1 1 ON 26 1703eH_6 -3.472097e-02 1 1 ON 27 1704eH_7 -7.273431e-03 1 1 ON 28 1705eH_8 9.590071e-03 1 1 ON 29 1706eH_9 8.596585e-03 1 1 ON 30 1707 </optVariables> 1708 Restore the number of walkers to 1, removing 0 walkers. 1709</opt> 1710</optimization-report> 1711 QMC Execution time = 0.3273 secs 1712 1713========================================================= 1714 Start QMCFixedSampleLinearOptimize 1715 File Root descent_ref.s006 append = no 1716========================================================= 1717 Skip QMCDriver::putQMCInfo 1718 Resetting Properties of the walkers 1 x 13 1719 1720========================================================= 1721 Start VMC 1722 File Root descent_ref.s006 append = no 1723========================================================= 1724Using existing walkers 1725 Resetting Properties of the walkers 1 x 13 1726 1727<vmc function="put"> 1728 qmc_counter=6 my_counter=0 1729 time step = 0.05 1730 blocks = 2000 1731 steps = 3 1732 substeps = 1 1733 current = 0 1734 target samples = 2e+04 1735 walkers/mpi = 1 1736 1737 stepsbetweensamples = 1 1738<parameter name="blocks" condition="int">2000</parameter> 1739<parameter name="blocks_between_recompute" condition="int">0</parameter> 1740<parameter name="check_properties" condition="int">100</parameter> 1741<parameter name="checkproperties" condition="int">100</parameter> 1742<parameter name="current" condition="int">0</parameter> 1743<parameter name="dmcwalkersperthread" condition="real">5000</parameter> 1744<parameter name="maxcpusecs" condition="real">3.6e+05</parameter> 1745<parameter name="record_configs" condition="int">0</parameter> 1746<parameter name="record_walkers" condition="int">1</parameter> 1747<parameter name="recordconfigs" condition="int">0</parameter> 1748<parameter name="recordwalkers" condition="int">1</parameter> 1749<parameter name="rewind" condition="int">0</parameter> 1750<parameter name="samples" condition="real">2e+04</parameter> 1751<parameter name="samplesperthread" condition="real">5000</parameter> 1752<parameter name="steps" condition="int">3</parameter> 1753<parameter name="stepsbetweensamples" condition="int">1</parameter> 1754<parameter name="store_configs" condition="int">0</parameter> 1755<parameter name="storeconfigs" condition="int">0</parameter> 1756<parameter name="sub_steps" condition="int">1</parameter> 1757<parameter name="substeps" condition="int">1</parameter> 1758<parameter name="tau" condition="au">0.05</parameter> 1759<parameter name="time_step" condition="au">0.05</parameter> 1760<parameter name="timestep" condition="au">0.05</parameter> 1761<parameter name="use_drift" condition="string">no</parameter> 1762<parameter name="usedrift" condition="string">no</parameter> 1763<parameter name="walkers" condition="int">1</parameter> 1764<parameter name="warmup_steps" condition="int">1000</parameter> 1765<parameter name="warmupsteps" condition="int">1000</parameter> 1766 DumpConfig==false Nothing (configurations, state) will be saved. 1767 Walker Samples are dumped every 1 steps. 1768</vmc> 1769 Restarting, cummulative properties: 1770 energy = -2.107 1771 variance = 0 1772 r2accepted = 1e-10 1773 r2proposed = 1e-10 1774 Set drift_modifier UNR parameter a = 1 1775 Using QMCCostFunction::QMCCostFunction 1776 Set drift_modifier UNR parameter a = 1.0000e+00 1777 EstimatorManagerBase::add replace LocalEnergy estimator. 1778<optimization-report> 1779<vmc stage="main" blocks="2000"> 1780 Cannot make clones again. Use existing 1 clones 1781 Initial partition of walkers 0 1 1782 1783 Using Particle by Particle moves 1784 Walker moves without drift 1785 Total Sample Size =20000 1786 Walker distribution on root = 0 1 1787===== Memory Usage after the buffer registration ===== 1788Available memory on node 0, free + buffers : 0 MB 1789Memory footprint by rank 0 on node 0 : 0 MB 1790================================================== 1791 Anonymous Buffer size per walker : 1704 Bytes. 1792MEMORY increase 0 MB VMC::resetRun 1793==================================================== 1794 SimpleFixedNodeBranch::finalize after a VMC block 1795 QMC counter = 6 1796 time step = 0.05 1797 reference energy = -1.97469 1798 reference variance = 0.0979317 1799==================================================== 1800 Execution time = 1.0807e-01 1801</vmc> 1802<opt stage="setup"> 1803 <log> 1804 Reading configurations from h5FileRoot descent_ref.s006 1805 QMCCostFunction is created with 1 threads. 1806 Using Nonlocal PP in Opt: no 1807 Number of samples loaded to each thread : 5000 1808 VMC Eavg = -2.0648e+00 1809 VMC Evar = 1.6439e-01 1810 Total weights = 2.0000e+04 1811 Execution time = 6.0118e-02 1812 </log> 1813</opt> 1814<opt stage="main" walkers="20000"> 1815 <log> 1816entering engine_start function 1817<optimization-report> 1818<vmc stage="main" blocks="2000"> 1819 Cannot make clones again. Use existing 1 clones 1820 Initial partition of walkers 0 1 1821 Using Particle by Particle moves 1822 Walker moves without drift 1823 Total Sample Size =20000 1824 Walker distribution on root = 0 1 1825===== Memory Usage after the buffer registration ===== 1826Available memory on node 0, free + buffers : 0 MB 1827Memory footprint by rank 0 on node 0 : 0 MB 1828================================================== 1829==================================================== 1830 SimpleFixedNodeBranch::finalize after a VMC block 1831 QMC counter = 6 1832 time step = 0.05 1833 reference energy = -1.99855 1834 reference variance = 0.0643583 1835==================================================== 1836 Execution time = 1.0063e-01 1837</vmc> 1838<opt stage="setup"> 1839 <log> 1840 Reading configurations from h5FileRoot descent_ref.s006 1841 Using Nonlocal PP in Opt: no 1842 Number of samples loaded to each thread : 5000 1843 VMC Eavg = -2.0403e+00 1844 VMC Evar = 2.0266e-01 1845 Total weights = 2.0000e+04 1846e_sum: -4.0806e+04 1847w_sum: 2.0000e+04 1848e_avg: -2.0403e+00 1849e_square_sum: 8.7309e+04 1850e_square_avg: 4.3655e+00 1851e_var: 2.0266e-01 1852Parameter # 0 Hamiltonian term: 1.4179e+00 1853Parameter # 0 Overlap term: -7.6742e-01 1854Parameter # 1 Hamiltonian term: -3.7155e-03 1855Parameter # 1 Overlap term: -1.7158e-03 1856Parameter # 2 Hamiltonian term: 2.4813e-02 1857Parameter # 2 Overlap term: -2.1789e-02 1858Parameter # 3 Hamiltonian term: 2.2001e-01 1859Parameter # 3 Overlap term: -1.0598e-01 1860Parameter # 4 Hamiltonian term: 5.3992e-01 1861Parameter # 4 Overlap term: -2.7348e-01 1862Parameter # 5 Hamiltonian term: 7.7731e-01 1863Parameter # 5 Overlap term: -3.8824e-01 1864Parameter # 6 Hamiltonian term: 8.0440e-01 1865Parameter # 6 Overlap term: -3.8238e-01 1866Parameter # 7 Hamiltonian term: 6.9122e-01 1867Parameter # 7 Overlap term: -3.4423e-01 1868Parameter # 8 Hamiltonian term: 5.5750e-01 1869Parameter # 8 Overlap term: -2.5923e-01 1870Parameter # 9 Hamiltonian term: 3.0065e-01 1871Parameter # 9 Overlap term: -1.4432e-01 1872Parameter # 10 Hamiltonian term: 1.2108e-01 1873Parameter # 10 Overlap term: -5.6881e-02 1874Parameter # 11 Hamiltonian term: 5.5213e-02 1875Parameter # 11 Overlap term: -2.9242e-02 1876Parameter # 12 Hamiltonian term: 4.2876e-01 1877Parameter # 12 Overlap term: -2.1435e-01 1878Parameter # 13 Hamiltonian term: 1.1276e+00 1879Parameter # 13 Overlap term: -5.4964e-01 1880Parameter # 14 Hamiltonian term: 1.6037e+00 1881Parameter # 14 Overlap term: -7.8972e-01 1882Parameter # 15 Hamiltonian term: 1.5139e+00 1883Parameter # 15 Overlap term: -7.3446e-01 1884Parameter # 16 Hamiltonian term: 1.0414e+00 1885Parameter # 16 Overlap term: -5.2689e-01 1886Parameter # 17 Hamiltonian term: 9.0434e-01 1887Parameter # 17 Overlap term: -4.1028e-01 1888Parameter # 18 Hamiltonian term: 7.2955e-01 1889Parameter # 18 Overlap term: -3.6071e-01 1890Parameter # 19 Hamiltonian term: 4.5702e-01 1891Parameter # 19 Overlap term: -2.3618e-01 1892Parameter # 20 Hamiltonian term: 2.0194e-01 1893Parameter # 20 Overlap term: -1.0481e-01 1894Parameter # 21 Hamiltonian term: 2.8156e-01 1895Parameter # 21 Overlap term: -1.4175e-01 1896Parameter # 22 Hamiltonian term: 1.4047e+00 1897Parameter # 22 Overlap term: -6.8968e-01 1898Parameter # 23 Hamiltonian term: 2.3039e+00 1899Parameter # 23 Overlap term: -1.1722e+00 1900Parameter # 24 Hamiltonian term: 2.6990e+00 1901Parameter # 24 Overlap term: -1.2824e+00 1902Parameter # 25 Hamiltonian term: 2.7327e+00 1903Parameter # 25 Overlap term: -1.3046e+00 1904Parameter # 26 Hamiltonian term: 2.9125e+00 1905Parameter # 26 Overlap term: -1.4207e+00 1906Parameter # 27 Hamiltonian term: 3.1954e+00 1907Parameter # 27 Overlap term: -1.6221e+00 1908Parameter # 28 Hamiltonian term: 3.2835e+00 1909Parameter # 28 Overlap term: -1.6054e+00 1910Parameter # 29 Hamiltonian term: 2.5374e+00 1911Parameter # 29 Overlap term: -1.2945e+00 1912Parameter # 30 Hamiltonian term: 1.8140e+00 1913Parameter # 30 Overlap term: -8.7638e-01 1914 Execution time = 6.1019e-02 1915 </log> 1916</opt> 1917<opt stage="main" walkers="20000"> 1918 <log> 1919Number of Parameters: 31 1920Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03 1921Using RMSprop 1922 Execution time = 1.6172e-01 1923 </log> 1924 <optVariables href="descent_ref.s006.opt.xml"> 1925CSFcoeff_1 -5.152266e-01 3 1 ON 0 1926uu_0 5.732289e-01 1 1 ON 1 1927uu_1 3.749042e-01 1 1 ON 2 1928uu_2 2.092298e-01 1 1 ON 3 1929uu_3 9.422011e-02 1 1 ON 4 1930uu_4 1.233107e-02 1 1 ON 5 1931uu_5 -3.365208e-02 1 1 ON 6 1932uu_6 -2.613369e-02 1 1 ON 7 1933uu_7 6.700226e-03 1 1 ON 8 1934uu_8 3.920828e-02 1 1 ON 9 1935uu_9 2.435345e-02 1 1 ON 10 1936ud_0 9.192623e-01 1 1 ON 11 1937ud_1 5.751131e-01 1 1 ON 12 1938ud_2 3.438839e-01 1 1 ON 13 1939ud_3 1.898958e-01 1 1 ON 14 1940ud_4 8.954165e-02 1 1 ON 15 1941ud_5 3.483455e-02 1 1 ON 16 1942ud_6 3.181750e-02 1 1 ON 17 1943ud_7 6.569574e-02 1 1 ON 18 1944ud_8 7.748809e-02 1 1 ON 19 1945ud_9 5.880739e-02 1 1 ON 20 1946eH_0 1.884475e-02 1 1 ON 21 1947eH_1 3.454160e-02 1 1 ON 22 1948eH_2 -1.141811e-01 1 1 ON 23 1949eH_3 -9.616363e-02 1 1 ON 24 1950eH_4 -1.085678e-01 1 1 ON 25 1951eH_5 -7.621855e-02 1 1 ON 26 1952eH_6 -3.360462e-02 1 1 ON 27 1953eH_7 -7.010827e-03 1 1 ON 28 1954eH_8 1.035464e-02 1 1 ON 29 1955eH_9 7.312444e-03 1 1 ON 30 1956 </optVariables> 1957 Restore the number of walkers to 1, removing 0 walkers. 1958</opt> 1959</optimization-report> 1960 QMC Execution time = 0.3309 secs 1961 1962========================================================= 1963 Start QMCFixedSampleLinearOptimize 1964 File Root descent_ref.s007 append = no 1965========================================================= 1966 Skip QMCDriver::putQMCInfo 1967 Resetting Properties of the walkers 1 x 13 1968 1969========================================================= 1970 Start VMC 1971 File Root descent_ref.s007 append = no 1972========================================================= 1973Using existing walkers 1974 Resetting Properties of the walkers 1 x 13 1975 1976<vmc function="put"> 1977 qmc_counter=7 my_counter=0 1978 time step = 0.05 1979 blocks = 2000 1980 steps = 3 1981 substeps = 1 1982 current = 0 1983 target samples = 2e+04 1984 walkers/mpi = 1 1985 1986 stepsbetweensamples = 1 1987<parameter name="blocks" condition="int">2000</parameter> 1988<parameter name="blocks_between_recompute" condition="int">0</parameter> 1989<parameter name="check_properties" condition="int">100</parameter> 1990<parameter name="checkproperties" condition="int">100</parameter> 1991<parameter name="current" condition="int">0</parameter> 1992<parameter name="dmcwalkersperthread" condition="real">5000</parameter> 1993<parameter name="maxcpusecs" condition="real">3.6e+05</parameter> 1994<parameter name="record_configs" condition="int">0</parameter> 1995<parameter name="record_walkers" condition="int">1</parameter> 1996<parameter name="recordconfigs" condition="int">0</parameter> 1997<parameter name="recordwalkers" condition="int">1</parameter> 1998<parameter name="rewind" condition="int">0</parameter> 1999<parameter name="samples" condition="real">2e+04</parameter> 2000<parameter name="samplesperthread" condition="real">5000</parameter> 2001<parameter name="steps" condition="int">3</parameter> 2002<parameter name="stepsbetweensamples" condition="int">1</parameter> 2003<parameter name="store_configs" condition="int">0</parameter> 2004<parameter name="storeconfigs" condition="int">0</parameter> 2005<parameter name="sub_steps" condition="int">1</parameter> 2006<parameter name="substeps" condition="int">1</parameter> 2007<parameter name="tau" condition="au">0.05</parameter> 2008<parameter name="time_step" condition="au">0.05</parameter> 2009<parameter name="timestep" condition="au">0.05</parameter> 2010<parameter name="use_drift" condition="string">no</parameter> 2011<parameter name="usedrift" condition="string">no</parameter> 2012<parameter name="walkers" condition="int">1</parameter> 2013<parameter name="warmup_steps" condition="int">1000</parameter> 2014<parameter name="warmupsteps" condition="int">1000</parameter> 2015 DumpConfig==false Nothing (configurations, state) will be saved. 2016 Walker Samples are dumped every 1 steps. 2017</vmc> 2018 Restarting, cummulative properties: 2019 energy = -2.09 2020 variance = 0 2021 r2accepted = 1e-10 2022 r2proposed = 1e-10 2023 Set drift_modifier UNR parameter a = 1 2024 Using QMCCostFunction::QMCCostFunction 2025 Set drift_modifier UNR parameter a = 1.0000e+00 2026 EstimatorManagerBase::add replace LocalEnergy estimator. 2027<optimization-report> 2028<vmc stage="main" blocks="2000"> 2029 Cannot make clones again. Use existing 1 clones 2030 Initial partition of walkers 0 1 2031 2032 Using Particle by Particle moves 2033 Walker moves without drift 2034 Total Sample Size =20000 2035 Walker distribution on root = 0 1 2036===== Memory Usage after the buffer registration ===== 2037Available memory on node 0, free + buffers : 0 MB 2038Memory footprint by rank 0 on node 0 : 0 MB 2039================================================== 2040 Anonymous Buffer size per walker : 1704 Bytes. 2041MEMORY increase 0 MB VMC::resetRun 2042==================================================== 2043 SimpleFixedNodeBranch::finalize after a VMC block 2044 QMC counter = 7 2045 time step = 0.05 2046 reference energy = -2.33951 2047 reference variance = 0.0858722 2048==================================================== 2049 Execution time = 1.0551e-01 2050</vmc> 2051<opt stage="setup"> 2052 <log> 2053 Reading configurations from h5FileRoot descent_ref.s007 2054 QMCCostFunction is created with 1 threads. 2055 Using Nonlocal PP in Opt: no 2056 Number of samples loaded to each thread : 5000 2057 VMC Eavg = -2.0505e+00 2058 VMC Evar = 1.9752e-01 2059 Total weights = 2.0000e+04 2060 Execution time = 5.6048e-02 2061 </log> 2062</opt> 2063<opt stage="main" walkers="20000"> 2064 <log> 2065entering engine_start function 2066<optimization-report> 2067<vmc stage="main" blocks="2000"> 2068 Cannot make clones again. Use existing 1 clones 2069 Initial partition of walkers 0 1 2070 Using Particle by Particle moves 2071 Walker moves without drift 2072 Total Sample Size =20000 2073 Walker distribution on root = 0 1 2074===== Memory Usage after the buffer registration ===== 2075Available memory on node 0, free + buffers : 0 MB 2076Memory footprint by rank 0 on node 0 : 0 MB 2077================================================== 2078==================================================== 2079 SimpleFixedNodeBranch::finalize after a VMC block 2080 QMC counter = 7 2081 time step = 0.05 2082 reference energy = -1.82356 2083 reference variance = 0.0484807 2084==================================================== 2085 Execution time = 1.0065e-01 2086</vmc> 2087<opt stage="setup"> 2088 <log> 2089 Reading configurations from h5FileRoot descent_ref.s007 2090 Using Nonlocal PP in Opt: no 2091 Number of samples loaded to each thread : 5000 2092 VMC Eavg = -2.0701e+00 2093 VMC Evar = 1.8083e-01 2094 Total weights = 2.0000e+04 2095e_sum: -4.1402e+04 2096w_sum: 2.0000e+04 2097e_avg: -2.0701e+00 2098e_square_sum: 8.9321e+04 2099e_square_avg: 4.4660e+00 2100e_var: 1.8083e-01 2101Parameter # 0 Hamiltonian term: 1.2828e+00 2102Parameter # 0 Overlap term: -6.8217e-01 2103Parameter # 1 Hamiltonian term: -1.0293e-03 2104Parameter # 1 Overlap term: -1.1871e-03 2105Parameter # 2 Hamiltonian term: 2.9951e-02 2106Parameter # 2 Overlap term: -1.8754e-02 2107Parameter # 3 Hamiltonian term: 2.1385e-01 2108Parameter # 3 Overlap term: -1.0325e-01 2109Parameter # 4 Hamiltonian term: 5.2412e-01 2110Parameter # 4 Overlap term: -2.7277e-01 2111Parameter # 5 Hamiltonian term: 7.8776e-01 2112Parameter # 5 Overlap term: -3.8359e-01 2113Parameter # 6 Hamiltonian term: 7.8472e-01 2114Parameter # 6 Overlap term: -3.8354e-01 2115Parameter # 7 Hamiltonian term: 7.2053e-01 2116Parameter # 7 Overlap term: -3.4172e-01 2117Parameter # 8 Hamiltonian term: 5.9785e-01 2118Parameter # 8 Overlap term: -2.5989e-01 2119Parameter # 9 Hamiltonian term: 3.0218e-01 2120Parameter # 9 Overlap term: -1.5330e-01 2121Parameter # 10 Hamiltonian term: 1.2896e-01 2122Parameter # 10 Overlap term: -5.9617e-02 2123Parameter # 11 Hamiltonian term: 5.6408e-02 2124Parameter # 11 Overlap term: -2.6333e-02 2125Parameter # 12 Hamiltonian term: 4.3791e-01 2126Parameter # 12 Overlap term: -2.0098e-01 2127Parameter # 13 Hamiltonian term: 1.1206e+00 2128Parameter # 13 Overlap term: -5.4261e-01 2129Parameter # 14 Hamiltonian term: 1.6292e+00 2130Parameter # 14 Overlap term: -7.9878e-01 2131Parameter # 15 Hamiltonian term: 1.5174e+00 2132Parameter # 15 Overlap term: -7.5451e-01 2133Parameter # 16 Hamiltonian term: 1.1455e+00 2134Parameter # 16 Overlap term: -5.3655e-01 2135Parameter # 17 Hamiltonian term: 8.7576e-01 2136Parameter # 17 Overlap term: -4.1773e-01 2137Parameter # 18 Hamiltonian term: 7.3910e-01 2138Parameter # 18 Overlap term: -3.4858e-01 2139Parameter # 19 Hamiltonian term: 4.6036e-01 2140Parameter # 19 Overlap term: -2.2632e-01 2141Parameter # 20 Hamiltonian term: 2.0490e-01 2142Parameter # 20 Overlap term: -1.0316e-01 2143Parameter # 21 Hamiltonian term: 2.5006e-01 2144Parameter # 21 Overlap term: -1.3982e-01 2145Parameter # 22 Hamiltonian term: 1.4222e+00 2146Parameter # 22 Overlap term: -6.6988e-01 2147Parameter # 23 Hamiltonian term: 2.4765e+00 2148Parameter # 23 Overlap term: -1.1572e+00 2149Parameter # 24 Hamiltonian term: 2.5667e+00 2150Parameter # 24 Overlap term: -1.3196e+00 2151Parameter # 25 Hamiltonian term: 2.7367e+00 2152Parameter # 25 Overlap term: -1.3325e+00 2153Parameter # 26 Hamiltonian term: 3.0599e+00 2154Parameter # 26 Overlap term: -1.4103e+00 2155Parameter # 27 Hamiltonian term: 3.2224e+00 2156Parameter # 27 Overlap term: -1.5824e+00 2157Parameter # 28 Hamiltonian term: 3.2076e+00 2158Parameter # 28 Overlap term: -1.5662e+00 2159Parameter # 29 Hamiltonian term: 2.6678e+00 2160Parameter # 29 Overlap term: -1.2705e+00 2161Parameter # 30 Hamiltonian term: 1.7535e+00 2162Parameter # 30 Overlap term: -8.9351e-01 2163 Execution time = 5.9614e-02 2164 </log> 2165</opt> 2166<opt stage="main" walkers="20000"> 2167 <log> 2168Number of Parameters: 31 2169Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03 2170Using RMSprop 2171 Execution time = 1.6030e-01 2172 </log> 2173 <optVariables href="descent_ref.s007.opt.xml"> 2174CSFcoeff_1 -5.147325e-01 3 1 ON 0 2175uu_0 5.733377e-01 1 1 ON 1 2176uu_1 3.749509e-01 1 1 ON 2 2177uu_2 2.093644e-01 1 1 ON 3 2178uu_3 9.562541e-02 1 1 ON 4 2179uu_4 1.234844e-02 1 1 ON 5 2180uu_5 -3.307294e-02 1 1 ON 6 2181uu_6 -2.699596e-02 1 1 ON 7 2182uu_7 5.286060e-03 1 1 ON 8 2183uu_8 4.050342e-02 1 1 ON 9 2184uu_9 2.399866e-02 1 1 ON 10 2185ud_0 9.187550e-01 1 1 ON 11 2186ud_1 5.739684e-01 1 1 ON 12 2187ud_2 3.440307e-01 1 1 ON 13 2188ud_3 1.903869e-01 1 1 ON 14 2189ud_4 9.044033e-02 1 1 ON 15 2190ud_5 3.279301e-02 1 1 ON 16 2191ud_6 3.256551e-02 1 1 ON 17 2192ud_7 6.430157e-02 1 1 ON 18 2193ud_8 7.739578e-02 1 1 ON 19 2194ud_9 5.898899e-02 1 1 ON 20 2195eH_0 1.971483e-02 1 1 ON 21 2196eH_1 3.350075e-02 1 1 ON 22 2197eH_2 -1.152590e-01 1 1 ON 23 2198eH_3 -9.379382e-02 1 1 ON 24 2199eH_4 -1.080660e-01 1 1 ON 25 2200eH_5 -7.867282e-02 1 1 ON 26 2201eH_6 -3.354351e-02 1 1 ON 27 2202eH_7 -6.751319e-03 1 1 ON 28 2203eH_8 8.973915e-03 1 1 ON 29 2204eH_9 8.794222e-03 1 1 ON 30 2205 </optVariables> 2206 Restore the number of walkers to 1, removing 0 walkers. 2207</opt> 2208</optimization-report> 2209 QMC Execution time = 0.3227 secs 2210 2211========================================================= 2212 Start QMCFixedSampleLinearOptimize 2213 File Root descent_ref.s008 append = no 2214========================================================= 2215 Skip QMCDriver::putQMCInfo 2216 Resetting Properties of the walkers 1 x 13 2217 2218========================================================= 2219 Start VMC 2220 File Root descent_ref.s008 append = no 2221========================================================= 2222Using existing walkers 2223 Resetting Properties of the walkers 1 x 13 2224 2225<vmc function="put"> 2226 qmc_counter=8 my_counter=0 2227 time step = 0.05 2228 blocks = 2000 2229 steps = 3 2230 substeps = 1 2231 current = 0 2232 target samples = 2e+04 2233 walkers/mpi = 1 2234 2235 stepsbetweensamples = 1 2236<parameter name="blocks" condition="int">2000</parameter> 2237<parameter name="blocks_between_recompute" condition="int">0</parameter> 2238<parameter name="check_properties" condition="int">100</parameter> 2239<parameter name="checkproperties" condition="int">100</parameter> 2240<parameter name="current" condition="int">0</parameter> 2241<parameter name="dmcwalkersperthread" condition="real">5000</parameter> 2242<parameter name="maxcpusecs" condition="real">3.6e+05</parameter> 2243<parameter name="record_configs" condition="int">0</parameter> 2244<parameter name="record_walkers" condition="int">1</parameter> 2245<parameter name="recordconfigs" condition="int">0</parameter> 2246<parameter name="recordwalkers" condition="int">1</parameter> 2247<parameter name="rewind" condition="int">0</parameter> 2248<parameter name="samples" condition="real">2e+04</parameter> 2249<parameter name="samplesperthread" condition="real">5000</parameter> 2250<parameter name="steps" condition="int">3</parameter> 2251<parameter name="stepsbetweensamples" condition="int">1</parameter> 2252<parameter name="store_configs" condition="int">0</parameter> 2253<parameter name="storeconfigs" condition="int">0</parameter> 2254<parameter name="sub_steps" condition="int">1</parameter> 2255<parameter name="substeps" condition="int">1</parameter> 2256<parameter name="tau" condition="au">0.05</parameter> 2257<parameter name="time_step" condition="au">0.05</parameter> 2258<parameter name="timestep" condition="au">0.05</parameter> 2259<parameter name="use_drift" condition="string">no</parameter> 2260<parameter name="usedrift" condition="string">no</parameter> 2261<parameter name="walkers" condition="int">1</parameter> 2262<parameter name="warmup_steps" condition="int">1000</parameter> 2263<parameter name="warmupsteps" condition="int">1000</parameter> 2264 DumpConfig==false Nothing (configurations, state) will be saved. 2265 Walker Samples are dumped every 1 steps. 2266</vmc> 2267 Restarting, cummulative properties: 2268 energy = -2.089 2269 variance = 0 2270 r2accepted = 1e-10 2271 r2proposed = 1e-10 2272 Set drift_modifier UNR parameter a = 1 2273 Using QMCCostFunction::QMCCostFunction 2274 Set drift_modifier UNR parameter a = 1.0000e+00 2275 EstimatorManagerBase::add replace LocalEnergy estimator. 2276<optimization-report> 2277<vmc stage="main" blocks="2000"> 2278 Cannot make clones again. Use existing 1 clones 2279 Initial partition of walkers 0 1 2280 2281 Using Particle by Particle moves 2282 Walker moves without drift 2283 Total Sample Size =20000 2284 Walker distribution on root = 0 1 2285===== Memory Usage after the buffer registration ===== 2286Available memory on node 0, free + buffers : 0 MB 2287Memory footprint by rank 0 on node 0 : 0 MB 2288================================================== 2289 Anonymous Buffer size per walker : 1704 Bytes. 2290MEMORY increase 0 MB VMC::resetRun 2291==================================================== 2292 SimpleFixedNodeBranch::finalize after a VMC block 2293 QMC counter = 8 2294 time step = 0.05 2295 reference energy = -2.04144 2296 reference variance = 0.0338787 2297==================================================== 2298 Execution time = 1.0600e-01 2299</vmc> 2300<opt stage="setup"> 2301 <log> 2302 Reading configurations from h5FileRoot descent_ref.s008 2303 QMCCostFunction is created with 1 threads. 2304 Using Nonlocal PP in Opt: no 2305 Number of samples loaded to each thread : 5000 2306 VMC Eavg = -2.0151e+00 2307 VMC Evar = 2.2513e-01 2308 Total weights = 2.0000e+04 2309 Execution time = 5.6701e-02 2310 </log> 2311</opt> 2312<opt stage="main" walkers="20000"> 2313 <log> 2314entering engine_start function 2315<optimization-report> 2316<vmc stage="main" blocks="2000"> 2317 Cannot make clones again. Use existing 1 clones 2318 Initial partition of walkers 0 1 2319 Using Particle by Particle moves 2320 Walker moves without drift 2321 Total Sample Size =20000 2322 Walker distribution on root = 0 1 2323===== Memory Usage after the buffer registration ===== 2324Available memory on node 0, free + buffers : 0 MB 2325Memory footprint by rank 0 on node 0 : 0 MB 2326================================================== 2327==================================================== 2328 SimpleFixedNodeBranch::finalize after a VMC block 2329 QMC counter = 8 2330 time step = 0.05 2331 reference energy = -1.7188 2332 reference variance = 0.252397 2333==================================================== 2334 Execution time = 9.7145e-02 2335</vmc> 2336<opt stage="setup"> 2337 <log> 2338 Reading configurations from h5FileRoot descent_ref.s008 2339 Using Nonlocal PP in Opt: no 2340 Number of samples loaded to each thread : 5000 2341 VMC Eavg = -2.0449e+00 2342 VMC Evar = 1.8054e-01 2343 Total weights = 2.0000e+04 2344e_sum: -4.0898e+04 2345w_sum: 2.0000e+04 2346e_avg: -2.0449e+00 2347e_square_sum: 8.7244e+04 2348e_square_avg: 4.3622e+00 2349e_var: 1.8054e-01 2350Parameter # 0 Hamiltonian term: 1.4774e+00 2351Parameter # 0 Overlap term: -7.9271e-01 2352Parameter # 1 Hamiltonian term: 8.6142e-04 2353Parameter # 1 Overlap term: -1.3027e-03 2354Parameter # 2 Hamiltonian term: 3.3054e-02 2355Parameter # 2 Overlap term: -2.2851e-02 2356Parameter # 3 Hamiltonian term: 2.3719e-01 2357Parameter # 3 Overlap term: -1.1885e-01 2358Parameter # 4 Hamiltonian term: 5.8105e-01 2359Parameter # 4 Overlap term: -2.9134e-01 2360Parameter # 5 Hamiltonian term: 8.0841e-01 2361Parameter # 5 Overlap term: -4.0157e-01 2362Parameter # 6 Hamiltonian term: 7.7530e-01 2363Parameter # 6 Overlap term: -3.8468e-01 2364Parameter # 7 Hamiltonian term: 6.8978e-01 2365Parameter # 7 Overlap term: -3.2773e-01 2366Parameter # 8 Hamiltonian term: 5.2629e-01 2367Parameter # 8 Overlap term: -2.4819e-01 2368Parameter # 9 Hamiltonian term: 2.8935e-01 2369Parameter # 9 Overlap term: -1.3396e-01 2370Parameter # 10 Hamiltonian term: 1.0829e-01 2371Parameter # 10 Overlap term: -5.1391e-02 2372Parameter # 11 Hamiltonian term: 5.5213e-02 2373Parameter # 11 Overlap term: -3.0163e-02 2374Parameter # 12 Hamiltonian term: 4.0925e-01 2375Parameter # 12 Overlap term: -2.1086e-01 2376Parameter # 13 Hamiltonian term: 1.1680e+00 2377Parameter # 13 Overlap term: -5.2798e-01 2378Parameter # 14 Hamiltonian term: 1.5978e+00 2379Parameter # 14 Overlap term: -7.9201e-01 2380Parameter # 15 Hamiltonian term: 1.4556e+00 2381Parameter # 15 Overlap term: -7.5301e-01 2382Parameter # 16 Hamiltonian term: 1.0918e+00 2383Parameter # 16 Overlap term: -5.2678e-01 2384Parameter # 17 Hamiltonian term: 9.6427e-01 2385Parameter # 17 Overlap term: -4.3089e-01 2386Parameter # 18 Hamiltonian term: 7.4077e-01 2387Parameter # 18 Overlap term: -3.9132e-01 2388Parameter # 19 Hamiltonian term: 4.4261e-01 2389Parameter # 19 Overlap term: -2.3078e-01 2390Parameter # 20 Hamiltonian term: 1.9072e-01 2391Parameter # 20 Overlap term: -7.9146e-02 2392Parameter # 21 Hamiltonian term: 2.4147e-01 2393Parameter # 21 Overlap term: -1.5904e-01 2394Parameter # 22 Hamiltonian term: 1.3799e+00 2395Parameter # 22 Overlap term: -7.4091e-01 2396Parameter # 23 Hamiltonian term: 2.4546e+00 2397Parameter # 23 Overlap term: -1.1983e+00 2398Parameter # 24 Hamiltonian term: 2.7193e+00 2399Parameter # 24 Overlap term: -1.2750e+00 2400Parameter # 25 Hamiltonian term: 2.8070e+00 2401Parameter # 25 Overlap term: -1.2831e+00 2402Parameter # 26 Hamiltonian term: 2.8954e+00 2403Parameter # 26 Overlap term: -1.4130e+00 2404Parameter # 27 Hamiltonian term: 3.1617e+00 2405Parameter # 27 Overlap term: -1.6300e+00 2406Parameter # 28 Hamiltonian term: 3.2584e+00 2407Parameter # 28 Overlap term: -1.6217e+00 2408Parameter # 29 Hamiltonian term: 2.5287e+00 2409Parameter # 29 Overlap term: -1.2771e+00 2410Parameter # 30 Hamiltonian term: 1.8557e+00 2411Parameter # 30 Overlap term: -8.3554e-01 2412 Execution time = 6.2590e-02 2413 </log> 2414</opt> 2415<opt stage="main" walkers="20000"> 2416 <log> 2417Number of Parameters: 31 2418Parameter Type step sizes: TJF_2Body_eta=1.0000e-03 TJF_1Body_eta=1.0000e-03 F_eta=1.0000e-03 CI_eta=1.0000e-03 Orb_eta=1.0000e-03 2419Using RMSprop 2420 Execution time = 1.5977e-01 2421 </log> 2422 <optVariables href="descent_ref.s008.opt.xml"> 2423CSFcoeff_1 -5.141183e-01 3 1 ON 0 2424uu_0 5.734571e-01 1 1 ON 1 2425uu_1 3.759764e-01 1 1 ON 2 2426uu_2 2.099160e-01 1 1 ON 3 2427uu_3 9.552601e-02 1 1 ON 4 2428uu_4 1.303407e-02 1 1 ON 5 2429uu_5 -3.284458e-02 1 1 ON 6 2430uu_6 -2.764588e-02 1 1 ON 7 2431uu_7 5.475862e-03 1 1 ON 8 2432uu_8 3.899912e-02 1 1 ON 9 2433uu_9 2.390472e-02 1 1 ON 10 2434ud_0 9.197151e-01 1 1 ON 11 2435ud_1 5.753101e-01 1 1 ON 12 2436ud_2 3.420667e-01 1 1 ON 13 2437ud_3 1.906547e-01 1 1 ON 14 2438ud_4 9.145158e-02 1 1 ON 15 2439ud_5 3.279148e-02 1 1 ON 16 2440ud_6 3.043792e-02 1 1 ON 17 2441ud_7 6.719717e-02 1 1 ON 18 2442ud_8 7.848357e-02 1 1 ON 19 2443ud_9 5.756116e-02 1 1 ON 20 2444eH_0 2.099863e-02 1 1 ON 21 2445eH_1 3.626974e-02 1 1 ON 22 2446eH_2 -1.149924e-01 1 1 ON 23 2447eH_3 -9.575414e-02 1 1 ON 24 2448eH_4 -1.097133e-01 1 1 ON 25 2449eH_5 -7.769181e-02 1 1 ON 26 2450eH_6 -3.234172e-02 1 1 ON 27 2451eH_7 -6.454531e-03 1 1 ON 28 2452eH_8 1.052598e-02 1 1 ON 29 2453eH_9 6.573607e-03 1 1 ON 30 2454 </optVariables> 2455 Restore the number of walkers to 1, removing 0 walkers. 2456</opt> 2457</optimization-report> 2458 QMC Execution time = 0.3233 secs 2459 2460========================================================= 2461 Start VMC 2462 File Root descent_ref.s009 append = no 2463========================================================= 2464Resetting walkers 2465 Using the current 1 walkers. 2466 Total number of walkers: 4 2467 Total weight: 4 2468 Resetting Properties of the walkers 1 x 13 2469 2470<vmc function="put"> 2471 qmc_counter=0 my_counter=0 2472 time step = 0.05 2473 blocks = 1000 2474 steps = 5000 2475 substeps = 1 2476 current = 0 2477 target samples = 0 2478 walkers/mpi = 1 2479 2480 stepsbetweensamples = 5005000 2481<parameter name="blocks" condition="int">1000</parameter> 2482<parameter name="blocks_between_recompute" condition="int">0</parameter> 2483<parameter name="check_properties" condition="int">100</parameter> 2484<parameter name="checkproperties" condition="int">100</parameter> 2485<parameter name="current" condition="int">0</parameter> 2486<parameter name="dmcwalkersperthread" condition="real">0</parameter> 2487<parameter name="maxcpusecs" condition="real">3.6e+05</parameter> 2488<parameter name="record_configs" condition="int">0</parameter> 2489<parameter name="record_walkers" condition="int">5005000</parameter> 2490<parameter name="recordconfigs" condition="int">0</parameter> 2491<parameter name="recordwalkers" condition="int">5005000</parameter> 2492<parameter name="rewind" condition="int">0</parameter> 2493<parameter name="samples" condition="real">0</parameter> 2494<parameter name="samplesperthread" condition="real">0</parameter> 2495<parameter name="steps" condition="int">5000</parameter> 2496<parameter name="stepsbetweensamples" condition="int">5005000</parameter> 2497<parameter name="store_configs" condition="int">0</parameter> 2498<parameter name="storeconfigs" condition="int">0</parameter> 2499<parameter name="sub_steps" condition="int">1</parameter> 2500<parameter name="substeps" condition="int">1</parameter> 2501<parameter name="tau" condition="au">0.05</parameter> 2502<parameter name="time_step" condition="au">0.05</parameter> 2503<parameter name="timestep" condition="au">0.05</parameter> 2504<parameter name="use_drift" condition="string">yes</parameter> 2505<parameter name="usedrift" condition="string">yes</parameter> 2506<parameter name="walkers" condition="int">1</parameter> 2507<parameter name="warmup_steps" condition="int">100</parameter> 2508<parameter name="warmupsteps" condition="int">100</parameter> 2509 DumpConfig==false Nothing (configurations, state) will be saved. 2510 Walker Samples are dumped every 5005000 steps. 2511</vmc> 2512 Set drift_modifier UNR parameter a = 1 2513 Cannot make clones again. Use existing 1 clones 2514 Initial partition of walkers 0 1 2515 2516 Using Particle by Particle moves 2517 Walker moves with drift 2518 Total Sample Size =0 2519 Walker distribution on root = 0 1 2520===== Memory Usage after the buffer registration ===== 2521Available memory on node 0, free + buffers : 0 MB 2522Memory footprint by rank 0 on node 0 : 0 MB 2523================================================== 2524 Anonymous Buffer size per walker : 1704 Bytes. 2525MEMORY increase 0 MB VMC::resetRun 2526==================================================== 2527 SimpleFixedNodeBranch::finalize after a VMC block 2528 QMC counter = 9 2529 time step = 0.05 2530 reference energy = -1.78793 2531 reference variance = 0.146344 2532==================================================== 2533 QMC Execution time = 66.43 secs 2534 Total Execution time = 69.4 secs 2535 2536========================================================= 2537 A new xml input file : descent_ref.s009.cont.xml 2538