using 2 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 1.7099759 1.7099759 1.7099759 Created orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797) 1 by 1 by 1 MPI processor grid Created 500 atoms using lattice units in orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797) create_atoms CPU = 0.000 seconds Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : lj Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6.3647465 0 -6.3647465 -6.2089666 1 0 -6.3647465 0 -6.3647465 -6.2089666 Loop time of 0.000745118 on 2 procs for 1 steps with 500 atoms 233.7% CPU use with 1 MPI tasks x 2 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6.36474650205701 -6.36474650205701 -6.36474650205701 Force two-norm initial, final = 3.0817114e-13 2.9661308e-13 Force max component initial, final = 1.5036583e-14 1.46827e-14 Final line search alpha, max atom move = 1 1.46827e-14 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0007105 | 0.0007105 | 0.0007105 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4502e-05 | 1.4502e-05 | 1.4502e-05 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.011e-05 | | | 2.70 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19500 ave 19500 max 19500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19500 Ave neighs/atom = 39 Neighbor list builds = 0 Dangerous builds = 0 System init for write_data ... Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : lj Current step : 1 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step Temp E_pair E_mol TotEng Press 1 0.5 -6.3647465 0 -5.6162465 -5.8097666 100 0.2677383 -6.0035992 0 -5.602795 -3.5419038 200 0.27159814 -6.0093842 0 -5.6028017 -3.6527375 300 0.28502126 -6.0270449 0 -5.6003681 -3.7323747 400 0.28038505 -6.0201799 0 -5.6004434 -3.6594242 500 0.27412349 -6.0129408 0 -5.6025779 -3.5971209 600 0.28397598 -6.0276737 0 -5.6025616 -3.6742669 700 0.28544537 -6.0298216 0 -5.6025099 -3.7410138 800 0.28531989 -6.0296566 0 -5.6025327 -3.6492359 900 0.27978613 -6.0221687 0 -5.6033289 -3.4683136 1000 0.2749425 -6.0153981 0 -5.6038092 -3.3175607 1100 0.29624337 -6.0488517 0 -5.6053754 -3.2498546 1200 0.29583166 -6.0492473 0 -5.6063873 -2.7576932 1300 0.31950228 -6.0878479 0 -5.609553 -2.3183542 1400 0.32502203 -6.095724 0 -5.609166 -2.1205557 1500 0.34180257 -6.122685 0 -5.6110066 -2.1357747 1600 0.3302808 -6.1076571 0 -5.6132268 -1.8986555 1700 0.32914039 -6.1058315 0 -5.6131083 -1.7553191 1800 0.33536772 -6.1157846 0 -5.6137391 -1.6720145 1900 0.35243165 -6.140149 0 -5.6125588 -1.6718046 2000 0.34612365 -6.1312817 0 -5.6131346 -1.4983641 2100 0.36156808 -6.1548079 0 -5.6135405 -1.6242172 2200 0.36067035 -6.1557961 0 -5.6158725 -1.4682719 2300 0.34319553 -6.1264901 0 -5.6127264 -1.5324586 2400 0.36115856 -6.1568369 0 -5.6161826 -1.5595107 2500 0.36186024 -6.1573933 0 -5.6156886 -1.2831426 2600 0.36812699 -6.1667295 0 -5.6156434 -1.4562896 2700 0.36228569 -6.1572019 0 -5.6148602 -1.5036741 2800 0.36889339 -6.1664048 0 -5.6141714 -1.4886052 2900 0.37084845 -6.1713286 0 -5.6161685 -1.4022011 3000 0.3677599 -6.1644584 0 -5.6139218 -1.3854952 3100 0.3833178 -6.1891552 0 -5.6153284 -1.382582 3200 0.36689028 -6.1638703 0 -5.6146356 -1.3506508 3300 0.38065851 -6.1850915 0 -5.6152457 -1.432889 3400 0.36719283 -6.1617894 0 -5.6121017 -1.4083612 3500 0.38068579 -6.1826424 0 -5.6127558 -1.4914785 3600 0.3733267 -6.175456 0 -5.616586 -1.4951853 3700 0.39972759 -6.2138764 0 -5.6154842 -1.4805188 3800 0.36525704 -6.1620309 0 -5.6152411 -1.303913 3900 0.36704406 -6.1661375 0 -5.6166725 -1.1287953 4000 0.39210291 -6.2043388 0 -5.6173607 -1.154039 4100 0.39094667 -6.2026419 0 -5.6173947 -1.2104715 4200 0.38261494 -6.1911989 0 -5.6184243 -1.2253065 4300 0.40496372 -6.2222465 0 -5.6160158 -1.2229294 4400 0.38443508 -6.1920612 0 -5.6165619 -1.2693741 4500 0.39636151 -6.2097899 0 -5.6164367 -1.2064961 4600 0.41636122 -6.242752 0 -5.6194592 -1.0459738 4700 0.41194393 -6.2338899 0 -5.6172098 -1.2110415 4800 0.4025445 -6.2195829 0 -5.6169737 -1.2103999 4900 0.40730469 -6.2265643 0 -5.6168292 -1.0650902 5000 0.40299597 -6.2188741 0 -5.6155892 -1.2741198 5100 0.39795517 -6.2124274 0 -5.6166885 -1.266382 5200 0.39925708 -6.2147973 0 -5.6171095 -1.2436458 5300 0.43347026 -6.265452 0 -5.616547 -1.2881571 5400 0.42302159 -6.2525142 0 -5.6192509 -1.2300953 5500 0.40707735 -6.2279591 0 -5.6185643 -1.1895676 5600 0.40302345 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0.43801069 -6.2731096 0 -5.6174075 -1.245494 7700 0.44686864 -6.2857664 0 -5.6168041 -1.3794392 7800 0.46159133 -6.3085003 0 -5.6174981 -1.453874 7900 0.41696552 -6.2391104 0 -5.614913 -1.4147186 8000 0.44617959 -6.2859748 0 -5.618044 -1.434923 8100 0.4487661 -6.2907382 0 -5.6189353 -1.1780529 8200 0.42859453 -6.2586439 0 -5.6170379 -1.2479298 8300 0.42019165 -6.2455886 0 -5.6165617 -1.340545 8400 0.44266205 -6.2778143 0 -5.6151492 -1.484827 8500 0.42035989 -6.2482509 0 -5.6189721 -1.0892203 8600 0.44692144 -6.2862484 0 -5.617207 -1.4021592 8700 0.43690479 -6.2698129 0 -5.6157664 -1.5079482 8800 0.42326584 -6.2499828 0 -5.6163539 -1.2892694 8900 0.42826017 -6.2588812 0 -5.6177757 -1.2690363 9000 0.4303879 -6.2621211 0 -5.6178305 -1.2734238 9100 0.44172322 -6.2772919 0 -5.6160323 -1.4842858 9200 0.42034412 -6.2441916 0 -5.6149365 -1.3779157 9300 0.44309527 -6.2807768 0 -5.6174632 -1.4484173 9400 0.44364996 -6.2802356 0 -5.6160917 -1.5163597 9500 0.4504333 -6.2902517 0 -5.6159531 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997.446 timesteps/s, 498.723 katom-step/s 134.0% CPU use with 1 MPI tasks x 2 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.279 | 18.279 | 18.279 | 0.0 | 18.23 Neigh | 5.7525 | 5.7525 | 5.7525 | 0.0 | 5.74 Comm | 0.77957 | 0.77957 | 0.77957 | 0.0 | 0.78 Output | 68.124 | 68.124 | 68.124 | 0.0 | 67.95 Modify | 0.35248 | 0.35248 | 0.35248 | 0.0 | 0.35 Other | | 6.968 | | | 6.95 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1831 ave 1831 max 1831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18344 ave 18344 max 18344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18344 Ave neighs/atom = 36.688 Neighbor list builds = 8186 Dangerous builds = 0 System init for write_data ... Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule