HANDE ================================================================ Compiled on Feb 03 2016 at 15:19:05 Compiled using cerebro.popcnt.(optimised) VCS BASE repository version: 8cb8e3acaf54d85fee692109bef0ee63ea5042eb Hostname: node002 Working directory: /scratch/rstf2/job-18125.cerebro.cm.cluster Started running on 09/02/2016 at 19:24:51 Calculation UUID: ccef6996-e04f-4824-90ad-fdb14c6fb5c8. Preprocessor settings: DISABLE_HDF5 not defined. HDF5 enabled. DISABLE_LANCZOS defined. Lanczos disabled. DISABLE_UUID not defined. UUID enabled. PARALLEL defined. MPI parallelization enabled. SINGLE_PRECISION not defined. Double precision used throughout. USE_POPCNT defined. Fortran 2003 POPCNT procedure used. DET_SIZE = 64. POP_SIZE = 64. ================================================================ Number of MPI processes running on: 24 Running with 1 thread per MPI process. Input options ------------- sys = read_in { int_file = "CO.CCPVDZ.FCIDUMP", nel = 14, ms = 0, } ccmc { sys = sys, qmc = { tau = 1e-3, mc_cycles = 10, nreports = 1e5, state_size = -500, spawned_state_size = -200, init_pop = 1e4, target_population = 1e6, real_amplitudes = true, }, reference = { ex_level = 3, }, } ------------- Basis functions --------------- Spin given in units of 1/2. index spatial symmetry sym_index lz ms 1 1 0 1 0 1 -20.66933190 2 1 0 2 0 -1 -20.66933190 3 2 0 3 0 1 -11.36667094 4 2 0 4 0 -1 -11.36667094 5 3 0 5 0 1 -1.52285507 6 3 0 6 0 -1 -1.52285507 7 4 0 7 0 1 -0.80209691 8 4 0 8 0 -1 -0.80209691 9 5 2 1 0 1 -0.63436574 10 5 2 2 0 -1 -0.63436574 11 6 3 1 0 1 -0.63436574 12 6 3 2 0 -1 -0.63436574 13 7 0 9 0 1 -0.54882942 14 7 0 10 0 -1 -0.54882942 15 8 2 3 0 1 0.15458987 16 8 2 4 0 -1 0.15458987 17 9 3 3 0 1 0.15458987 18 9 3 4 0 -1 0.15458987 19 10 0 11 0 1 0.38256802 20 10 0 12 0 -1 0.38256802 21 11 2 5 0 1 0.67221062 22 11 2 6 0 -1 0.67221062 23 12 3 5 0 1 0.67221062 24 12 3 6 0 -1 0.67221062 25 13 0 13 0 1 0.72650123 26 13 0 14 0 -1 0.72650123 27 14 0 15 0 1 1.01809855 28 14 0 16 0 -1 1.01809855 29 15 0 17 0 1 1.06186239 30 15 0 18 0 -1 1.06186239 31 16 2 7 0 1 1.22443086 32 16 2 8 0 -1 1.22443086 33 17 3 7 0 1 1.22443086 34 17 3 8 0 -1 1.22443086 35 18 0 19 0 1 1.34424226 36 18 0 20 0 -1 1.34424226 37 19 1 1 0 1 1.34424226 38 19 1 2 0 -1 1.34424226 39 20 2 9 0 1 1.55829247 40 20 2 10 0 -1 1.55829247 41 21 3 9 0 1 1.55829247 42 21 3 10 0 -1 1.55829247 43 22 0 21 0 1 1.93899257 44 22 0 22 0 -1 1.93899257 45 23 0 23 0 1 2.34286902 46 23 0 24 0 -1 2.34286902 47 24 0 25 0 1 2.93708291 48 24 0 26 0 -1 2.93708291 49 25 1 3 0 1 2.93708291 50 25 1 4 0 -1 2.93708291 51 26 2 11 0 1 3.42622997 52 26 2 12 0 -1 3.42622997 53 27 3 11 0 1 3.42622997 54 27 3 12 0 -1 3.42622997 55 28 0 27 0 1 3.87172047 56 28 0 28 0 -1 3.87172047 E_core = 22.511792764748 Number of electrons: 14 Number of basis functions: 56 Bit-length of integers used to store determinant bit-strings: 64 Number of integers used to store determinant bit-strings: 1 Symmetry information -------------------- Number of point group symmetries: 4 Not using Lz symmetry. Totally symmetric symmetry: 0 The matrix below gives the direct products of the irreducible representations. 0 1 2 3 1 0 3 2 2 3 0 1 3 2 1 0 The table below gives the number of basis functions spanning each irreducible representation. irrep Lz sym nbasis nbasis_up nbasis_down 0 0 0 28 14 14 1 0 1 4 2 2 2 0 2 12 6 6 3 0 3 12 6 6 CCMC ---- Memory allocated per core for main walker list (MB): 500.00 Number of elements per core in main walker list: 17857142 Memory allocated per core for spawned walker lists (MB): 200.00 Number of elements per core in spawned walker list: 6250000 spawned_walker_length is not a multiple of the number of processors. Increasing spawned_walker_length to 6250008. -- Start JSON block -- { "system": { "nbasis": 56, "nel": 14, "nvirt": 42, "Ms": 0, "nalpha": 7, "nbeta": 7, "nvirt_alpha": 21, "nvirt_beta": 21, "nsym": 3, "sym0": 0, "sym_max": 3, "nsym_tot": 4, "sym0_tot": 0, "sym_max_tot": 3, "symmetry": 2147483647, "max_number_excitations": 14, "chem_pot": "nan", "read_in": { "int_file": "CO.CCPVDZ.FCIDUMP", "uhf": false, "Ecore": 22.51179276, "CAS": [ -1, -1], "useLz": false } }, "qmc": { "rng_seed": -1721136768, "real_amplitudes": true, "real_amplitude_force_32": false, "spawn_cutoff": 0.01000000, "excit_gen": 0, "pattempt_single": 0.01301313, "pattempt_double": 0.98698687, "tau": 0.00100000, "tau_search": false, "vary_shift_from": 0.00000000, "vary_shift_from_proje": false, "initial_shift": 0.00000000, "shift_damping": 0.05000000, "walker_length": -500, "spawned_walker_length": -200, "D0_population": 10000.00000000, "target_particles": 1000000.00000000, "initiator_approx": false, "initiator_pop": 3.00000000, "ncycles": 10, "nreport": 100000, "use_mpi_barriers": false }, "ccmc": { "move_freq": 5, "cluster_multispawn_threshold": 1.79769313E+308, "full_nc": false, "linked": false }, "semi_stoch": { "start_iter": 1, "shift_iter": -1, "space_type": 0, "target_size": 0, "write_determ_space": false, "projection_mode": 0, "read_id": 2147483647, "write_id": 2147483647 }, "restart": { "read_restart": false, "read_id": 2147483647, "write_restart": false, "write_id": 2147483647, "write_freq": 2147483647, "write_restart_shift": false, "write_shift_id": 2147483647 }, "reference": { "det": [ 1, 3, 5, 7, 9, 11, 13, 2, 4, 6, 8, 10, 12, 14], "det_ms": 0, "det_symmetry": 0, "hilbert_space_det": [ 1, 3, 5, 7, 9, 11, 13, 2, 4, 6, 8, 10, 12, 14], "hilbert_space_det_ms": 0, "hilbert_space_det_symmetry": 0, "ex_level": 3, "H00": -112.74928160, "shift": -62.90404296 } } -- End JSON block -- Information printed out every QMC report loop: Shift: the energy offset calculated at the end of the report loop. H_0j: , Hamiltonian matrix element. N_j: population of Hamiltonian particles on determinant D_j. # H psips: current total population of Hamiltonian particles. # states: number of many-particle states occupied. # spawn_events: number of successful spawning events across all processors. R_spawn: average rate of spawning across all processors. time: average time per Monte Carlo cycle. Note that all particle populations are averaged over the report loop. # iterations Shift \sum H_0j N_j N_0 # H psips # states # spawn_events R_spawn time # 0 0.0000000000E+00 0.0000000000E+00 1.0000000000E+04 1.0000000000E+04 1 0 0.0000 0.000 10 0.0000000000E+00 -5.4294047575E+01 9.9977001787E+03 1.5674210125E+04 3196 47616 0.2176 0.014 20 0.0000000000E+00 -1.6898900982E+02 9.9966503141E+03 2.1763759099E+04 5427 54881 0.2615 0.010 30 0.0000000000E+00 -2.7770434881E+02 9.9932453562E+03 2.8244490441E+04 7934 60621 0.2937 0.010 40 0.0000000000E+00 -3.7888760525E+02 1.0010352841E+04 3.5197203950E+04 10987 65446 0.3221 0.010 50 0.0000000000E+00 -4.7573681847E+02 1.0021143734E+04 4.2316134687E+04 14262 69360 0.3453 0.011 60 0.0000000000E+00 -5.6904056657E+02 1.0016799642E+04 4.9762501124E+04 17964 73102 0.3640 0.011 70 0.0000000000E+00 -6.5877902227E+02 1.0017232322E+04 5.7382939519E+04 21903 76742 0.3819 0.011 80 0.0000000000E+00 -7.3813871553E+02 1.0034377333E+04 6.5031667371E+04 25836 79176 0.3972 0.012 90 0.0000000000E+00 -8.2094134721E+02 1.0035883368E+04 7.2918315371E+04 30025 82426 0.4138 0.013 100 0.0000000000E+00 -8.9964355727E+02 1.0039583203E+04 8.0631029502E+04 33994 85165 0.4292 0.013 110 0.0000000000E+00 -9.7177533240E+02 1.0057640177E+04 8.8412748881E+04 37940 88393 0.4436 0.013 120 0.0000000000E+00 -1.0388908189E+03 1.0066382372E+04 9.6054921546E+04 41740 90585 0.4576 0.013 130 0.0000000000E+00 -1.1040543115E+03 1.0082897199E+04 1.0363163501E+05 45411 92672 0.4693 0.013 140 0.0000000000E+00 -1.1749210550E+03 1.0092558846E+04 1.1098110195E+05 48858 95020 0.4803 0.014 150 0.0000000000E+00 -1.2406227361E+03 1.0091938685E+04 1.1841063988E+05 52235 96586 0.4901 0.014 160 0.0000000000E+00 -1.2935205095E+03 1.0110761404E+04 1.2575472609E+05 55602 98199 0.4973 0.014 170 0.0000000000E+00 -1.3546717003E+03 1.0128192762E+04 1.3272797594E+05 58550 99701 0.5043 0.015 180 0.0000000000E+00 -1.4133729185E+03 1.0138493157E+04 1.4009116284E+05 61433 101549 0.5111 0.015 190 0.0000000000E+00 -1.4597432144E+03 1.0162469211E+04 1.4764128843E+05 64525 102327 0.5167 0.015 # WARNING: more than 5% of the total population spawned in a single event 1 times in the last report loop. # Mean number of particles created in blooms: 630.8 # This warning only prints 1 time(s). You may wish to reduce the time step. 200 0.0000000000E+00 -1.5134817840E+03 1.0172823064E+04 1.5509430951E+05 67303 102946 0.5206 0.015 210 0.0000000000E+00 -1.5704736957E+03 1.0190877555E+04 1.6202566723E+05 69808 104451 0.5260 0.016 220 0.0000000000E+00 -1.6199023461E+03 1.0204313901E+04 1.6885295890E+05 72207 105588 0.5288 0.017 230 0.0000000000E+00 -1.6646468436E+03 1.0225488962E+04 1.7543069874E+05 74329 106042 0.5316 0.017 240 0.0000000000E+00 -1.7105657284E+03 1.0227692309E+04 1.8204201632E+05 76524 106912 0.5355 0.017 250 0.0000000000E+00 -1.7546601598E+03 1.0257887997E+04 1.8882971294E+05 78799 107167 0.5372 0.017 260 0.0000000000E+00 -1.7945117857E+03 1.0281261693E+04 1.9579904272E+05 80780 108062 0.5397 0.018 270 0.0000000000E+00 -1.8329058508E+03 1.0297062856E+04 2.0249402969E+05 82606 108312 0.5413 0.018 280 0.0000000000E+00 -1.8824399853E+03 1.0307113810E+04 2.0886541721E+05 84330 108269 0.5431 0.019 290 0.0000000000E+00 -1.9204548659E+03 1.0314675353E+04 2.1601021399E+05 85965 109613 0.5445 0.019 300 0.0000000000E+00 -1.9482569955E+03 1.0332816827E+04 2.2221357509E+05 87619 110077 0.5463 0.019 310 0.0000000000E+00 -1.9921410028E+03 1.0333385341E+04 2.2907676646E+05 88989 110200 0.5476 0.019 320 0.0000000000E+00 -2.0305161286E+03 1.0359605274E+04 2.3457039098E+05 90418 110699 0.5484 0.019 330 0.0000000000E+00 -2.0594457628E+03 1.0392354614E+04 2.4075779809E+05 91775 111495 0.5491 0.019 340 0.0000000000E+00 -2.1139313183E+03 1.0399868697E+04 2.4730776403E+05 93293 111539 0.5505 0.019 350 0.0000000000E+00 -2.1404897006E+03 1.0417673150E+04 2.5362298301E+05 94598 112167 0.5517 0.020 360 0.0000000000E+00 -2.1696740584E+03 1.0445830679E+04 2.5950176714E+05 95680 113814 0.5517 0.020 370 0.0000000000E+00 -2.2131091903E+03 1.0467179369E+04 2.6533984543E+05 96973 114276 0.5499 0.021 380 0.0000000000E+00 -2.2390225974E+03 1.0479387846E+04 2.7124814011E+05 97936 115881 0.5493 0.021 390 0.0000000000E+00 -2.2633388636E+03 1.0505024375E+04 2.7768510737E+05 98979 118064 0.5476 0.022 400 0.0000000000E+00 -2.3040166457E+03 1.0535106478E+04 2.8400335909E+05 100294 120093 0.5459 0.022 410 0.0000000000E+00 -2.3263431591E+03 1.0559700908E+04 2.9015209395E+05 101363 121967 0.5434 0.022 420 0.0000000000E+00 -2.3470128903E+03 1.0580114239E+04 2.9591317729E+05 102368 124423 0.5414 0.022 430 0.0000000000E+00 -2.3719037166E+03 1.0590086141E+04 3.0203944432E+05 103235 125273 0.5390 0.022 440 0.0000000000E+00 -2.4063270104E+03 1.0626292556E+04 3.0777972157E+05 104136 127978 0.5362 0.023 450 0.0000000000E+00 -2.4388360263E+03 1.0644253382E+04 3.1385342064E+05 105174 130391 0.5348 0.023 460 0.0000000000E+00 -2.4462784948E+03 1.0659668009E+04 3.1877515065E+05 105947 131692 0.5337 0.024 470 0.0000000000E+00 -2.4809305321E+03 1.0691192237E+04 3.2534458011E+05 107029 134084 0.5313 0.023 480 0.0000000000E+00 -2.4967391897E+03 1.0736056081E+04 3.3053790300E+05 107916 136455 0.5292 0.024 490 0.0000000000E+00 -2.5312328919E+03 1.0728580035E+04 3.3612097585E+05 108873 137739 0.5282 0.024 500 0.0000000000E+00 -2.5445306390E+03 1.0734845703E+04 3.4120957900E+05 109913 139148 0.5267 0.025 510 0.0000000000E+00 -2.5712763080E+03 1.0771186761E+04 3.4623443249E+05 110636 140758 0.5247 0.025 520 0.0000000000E+00 -2.5751569219E+03 1.0813136792E+04 3.5049926810E+05 111282 142499 0.5234 0.026 530 0.0000000000E+00 -2.6005372971E+03 1.0848233779E+04 3.5523777520E+05 111989 144016 0.5225 0.025 540 0.0000000000E+00 -2.6197525590E+03 1.0875174924E+04 3.5964240237E+05 112749 144827 0.5211 0.025 550 0.0000000000E+00 -2.6485064664E+03 1.0903794311E+04 3.6372794528E+05 113540 146951 0.5203 0.025 560 0.0000000000E+00 -2.6646180719E+03 1.0910341511E+04 3.6887760160E+05 114109 148993 0.5192 0.024 570 0.0000000000E+00 -2.6911155852E+03 1.0942339040E+04 3.7252250086E+05 114746 149907 0.5175 0.024 580 0.0000000000E+00 -2.7190341677E+03 1.0963672375E+04 3.7785407051E+05 115255 151388 0.5168 0.025 590 0.0000000000E+00 -2.7295221334E+03 1.0984607536E+04 3.8201210929E+05 115877 152483 0.5155 0.025 600 0.0000000000E+00 -2.7545380788E+03 1.1017411940E+04 3.8633530360E+05 116301 154126 0.5141 0.026 610 0.0000000000E+00 -2.7762349305E+03 1.1047865031E+04 3.8989683082E+05 116892 155355 0.5140 0.026 620 0.0000000000E+00 -2.7992510774E+03 1.1069886448E+04 3.9455941426E+05 117267 156674 0.5132 0.026 630 0.0000000000E+00 -2.8158815578E+03 1.1085003394E+04 3.9817987024E+05 117738 158068 0.5125 0.026 640 0.0000000000E+00 -2.8266363972E+03 1.1117486148E+04 4.0203617767E+05 118211 159594 0.5115 0.026 650 0.0000000000E+00 -2.8615531813E+03 1.1148100300E+04 4.0786433898E+05 118502 161020 0.5108 0.027 660 0.0000000000E+00 -2.8769748329E+03 1.1179066667E+04 4.1216077883E+05 118984 162605 0.5095 0.028 670 0.0000000000E+00 -2.9013706870E+03 1.1215438077E+04 4.1645531851E+05 119404 164289 0.5090 0.028 680 0.0000000000E+00 -2.9214668270E+03 1.1243278103E+04 4.2031091682E+05 119745 165561 0.5084 0.027 690 0.0000000000E+00 -2.9159367993E+03 1.1267397864E+04 4.2449122813E+05 120308 166522 0.5068 0.028 700 0.0000000000E+00 -2.9357059496E+03 1.1300982601E+04 4.2951316027E+05 120760 168854 0.5059 0.028 710 0.0000000000E+00 -2.9536924948E+03 1.1336189018E+04 4.3419407403E+05 121298 169833 0.5056 0.028 720 0.0000000000E+00 -2.9630914564E+03 1.1373020643E+04 4.3811245128E+05 121625 171325 0.5040 0.028 730 0.0000000000E+00 -2.9883597821E+03 1.1390515027E+04 4.4084896025E+05 121929 172205 0.5044 0.028 740 0.0000000000E+00 -2.9975373771E+03 1.1412448794E+04 4.4511393100E+05 122478 173084 0.5031 0.028 750 0.0000000000E+00 -3.0145622285E+03 1.1458711720E+04 4.4851074045E+05 122973 175051 0.5029 0.029 760 0.0000000000E+00 -3.0513252932E+03 1.1506327927E+04 4.5168371262E+05 123314 176359 0.5027 0.029 770 0.0000000000E+00 -3.0645911134E+03 1.1534260325E+04 4.5533890342E+05 123881 176739 0.5025 0.029 780 0.0000000000E+00 -3.0717786058E+03 1.1569741640E+04 4.5820553029E+05 124116 178273 0.5015 0.029 790 0.0000000000E+00 -3.0964126641E+03 1.1604185798E+04 4.6169846750E+05 124422 179218 0.5012 0.029 800 0.0000000000E+00 -3.1121618795E+03 1.1627939047E+04 4.6728368081E+05 124733 181039 0.5006 0.030 810 0.0000000000E+00 -3.1212833251E+03 1.1663544780E+04 4.7188334419E+05 125190 182059 0.4998 0.030 820 0.0000000000E+00 -3.1390416478E+03 1.1689165959E+04 4.7580704260E+05 125542 183576 0.4989 0.030 830 0.0000000000E+00 -3.1543675274E+03 1.1726591320E+04 4.7986474153E+05 126086 185413 0.4981 0.029 840 0.0000000000E+00 -3.1696718478E+03 1.1758745045E+04 4.8210980291E+05 126396 185801 0.4976 0.030 850 0.0000000000E+00 -3.1797370599E+03 1.1780691698E+04 4.8558504885E+05 126738 186945 0.4981 0.032 860 0.0000000000E+00 -3.1830350494E+03 1.1810095912E+04 4.8824780649E+05 127051 187824 0.4963 0.030 870 0.0000000000E+00 -3.2246806328E+03 1.1840581495E+04 4.9260386887E+05 127152 189419 0.4959 0.030 880 0.0000000000E+00 -3.2320323026E+03 1.1868160143E+04 4.9778311340E+05 127455 191088 0.4955 0.032 890 0.0000000000E+00 -3.2560472235E+03 1.1899685667E+04 5.0091909443E+05 127629 192070 0.4946 0.031 900 0.0000000000E+00 -3.2714866136E+03 1.1925122614E+04 5.0391554428E+05 127840 192692 0.4945 0.031 910 0.0000000000E+00 -3.2900884171E+03 1.1955617786E+04 5.0826717129E+05 127908 193776 0.4936 0.030 920 0.0000000000E+00 -3.3060384128E+03 1.1976472847E+04 5.1082719363E+05 128257 194929 0.4934 0.031 930 0.0000000000E+00 -3.3281552527E+03 1.2001637444E+04 5.1496949737E+05 128581 197011 0.4930 0.031 940 0.0000000000E+00 -3.3186682445E+03 1.2034098120E+04 5.1716770911E+05 128882 197469 0.4930 0.032 950 0.0000000000E+00 -3.3468098379E+03 1.2053215905E+04 5.2073834304E+05 128972 198665 0.4927 0.032 960 0.0000000000E+00 -3.3685583665E+03 1.2101580889E+04 5.2252275460E+05 129301 199094 0.4917 0.031 970 0.0000000000E+00 -3.3880384636E+03 1.2127589193E+04 5.2535018901E+05 129601 200015 0.4918 0.032 980 0.0000000000E+00 -3.4160034031E+03 1.2145004612E+04 5.2846321570E+05 129986 200997 0.4917 0.032 990 0.0000000000E+00 -3.4268141366E+03 1.2173908469E+04 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occured: a more efficent calulation may be possible with a smaller timestep. Total number of blooming events: 887517 Maximum number of particles spawned in a blooming event: 1118049.30 Mean number of particles spawned in a blooming event: 4243.19 Load balancing ^^^^^^^^^^^^^^ The final distribution of walkers and determinants across the processors was: Min # of particles on a processor: 4.019156E+04 Max # of particles on a processor: 6.267187E+04 Mean # of particles on a processor: 4.370424E+04 Min # of determinants on a processor: 6493 Max # of determinants on a processor: 6842 Mean # of determinants on a processor: 6.673042E+03 Min time taken by walker communication: 16475.16s Max time taken by walker communication: 16924.24s Mean time taken by walker communication: 16808.90s ================================================================ Finished running on 10/02/2016 at 12:25:53 Wall time (seconds): 61261.39 CPU time (per processor, seconds): 61174.76 ================================================================