LAMMPS (31 Mar 2017) Reading data file ... orthogonal box = (0 0 0) to (22.1947 22.3925 36.6485) 1 by 2 by 2 MPI processor grid reading atoms ... 925 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors 915 atoms in group pore 10 atoms in group methane WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Ewald initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) G vector (1/distance) = 0.262519 estimated absolute RMS force accuracy = 0.0435449 estimated relative force accuracy = 0.000131134 KSpace vectors: actual max1d max3d = 420 8 2456 kxmax kymax kzmax = 5 5 8 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 500000, page size: 5000000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 4 4 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : real Per MPI rank memory allocation (min/avg/max) = 39.06 | 39.06 | 39.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -97227.268 0 -97227.268 -88410.537 24 0 -9.0465884e+15 0 -9.0465884e+15 -1.4172603e+16 Loop time of 1.43191 on 4 procs for 24 steps with 925 atoms 100.0% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = quadratic factors are zero Energy initial, next-to-last, final = -97227.2684018 -9.0465884308e+15 -9.0465884308e+15 Force two-norm initial, final = 587.121 3.21593e+30 Force max component initial, final = 35.6875 2.03076e+30 Final line search alpha, max atom move = 1.17642e-49 2.38903e-19 Iterations, force evaluations = 24 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73387 | 0.81626 | 0.89406 | 7.2 | 57.01 Bond | 6.5088e-05 | 7.9036e-05 | 9.2745e-05 | 0.0 | 0.01 Kspace | 0.47999 | 0.55042 | 0.62358 | 8.0 | 38.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05175 | 0.059112 | 0.068358 | 2.5 | 4.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006031 | | | 0.42 Nlocal: 231.25 ave 236 max 224 min Histogram: 1 0 0 0 0 0 1 1 0 1 Nghost: 3209 ave 3231 max 3187 min Histogram: 1 0 0 0 1 1 0 0 0 1 Neighs: 43587 ave 47859 max 39529 min Histogram: 1 1 0 0 0 0 0 1 0 1 Total # of neighbors = 174348 Ave neighs/atom = 188.484 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 dynamic group ch4 defined Ewald initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) G vector (1/distance) = 0.262519 estimated absolute RMS force accuracy = 0.0435449 estimated relative force accuracy = 0.000131134 KSpace vectors: actual max1d max3d = 420 8 2456 kxmax kymax kzmax = 5 5 8 WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:440) 0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472) Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 38.31 | 38.31 | 38.32 Mbytes Step Temp Press PotEng KinEng Density Atoms v_Nch4 c_Tch4 0 2.9220779 -1.4172603e+16 -9.0465884e+15 8.0481871 1.4935717 925 10 300 1000 0.34970015 -1.4172603e+16 -9.0465884e+15 0.95482899 1.4818713 918 2 320.32534 2000 1.6834237 -1.4172603e+16 -9.0465884e+15 4.6014752 1.4833338 922 3 771.84978 3000 1.2528133 -1.4172603e+16 -9.0465884e+15 3.4244434 1.4833338 925 3 574.4149 4000 1.1710114 -1.417037e+16 -9.0464401e+15 3.2043364 1.4847964 927 4 358.32949 5000 1.1883627 -1.4170172e+16 -9.046427e+15 3.2447317 1.4818713 927 2 1088.5403 6000 3.4221468 -1.4170172e+16 -9.046427e+15 9.3847081 1.4877215 931 6 629.67501 7000 1.7031151 -1.4170172e+16 -9.046427e+15 4.6603762 1.4847964 930 4 521.15322 8000 4.6137517 -1.4170172e+16 -9.046427e+15 12.638747 1.4862589 931 5 1060.0095 9000 0.33843898 -1.4170172e+16 -9.046427e+15 0.92408124 1.4818713 929 2 310.0101 10000 2.4356248 -1.4170172e+16 -9.046427e+15 6.672064 1.4862589 932 5 559.5848 11000 1.3190766 -1.4170172e+16 -9.046427e+15 3.6212952 1.489184 934 7 202.47825 12000 0.79767056 -1.4170172e+16 -9.046427e+15 2.1779772 1.4818713 929 2 730.66623 13000 1.6219578 -1.4170172e+16 -9.046427e+15 4.4382988 1.4847964 932 4 496.31909 14000 2.1691197 -1.4170172e+16 -9.046427e+15 5.9355435 1.4847964 933 4 663.75062 15000 0.54725831 -1.4170157e+16 -9.046426e+15 1.4958774 1.4833338 934 3 250.91794 16000 2.0959792 -1.4170157e+16 -9.046426e+15 5.7416509 1.4862589 936 5 481.55122 17000 1.930711 -1.4170157e+16 -9.046426e+15 5.288921 1.4862589 937 5 443.58085 18000 1.4522264 -1.4170157e+16 -9.046426e+15 3.9825061 1.4877215 938 6 267.20965 19000 2.2988647 -1.4170157e+16 -9.046426e+15 6.3179857 1.4906466 941 8 302.79332 20000 1.6023583 -1.4170157e+16 -9.046426e+15 4.3798906 1.4833338 939 3 734.68126 21000 1.4661222 -1.4170157e+16 -9.046426e+15 4.0206133 1.4877215 944 6 269.76649 22000 0.44002438 -1.4170157e+16 -9.046426e+15 1.2040755 1.4847964 942 4 134.64746 23000 1.5162838 -1.4170157e+16 -9.046426e+15 4.1446144 1.4833338 941 3 695.21612 24000 1.7726507 -1.4170157e+16 -9.046426e+15 4.8506524 1.4847964 942 4 542.43112 25000 3.248768 -1.4170157e+16 -9.046426e+15 8.9382953 1.4921091 948 9 374.82661 26000 2.6555276 -1.4170134e+16 -9.0464245e+15 7.2982048 1.4906466 948 8 349.77093 27000 3.6209924 -1.4170134e+16 -9.0464245e+15 9.9515984 1.4906466 949 8 476.93643 28000 3.6626621 -1.4170134e+16 -9.0464245e+15 10.087955 1.4935717 952 10 376.03331 29000 4.8655367 -1.4069745e+16 -9.0397578e+15 13.415498 1.4950343 954 11 450.06215 30000 2.6618331 -1.4069745e+16 -9.0397578e+15 7.3234686 1.4921091 952 9 307.109 31000 0.51119014 -1.4069745e+16 -9.0397578e+15 1.4003361 1.4862589 949 5 117.44594 32000 17.864535 -1.4069745e+16 -9.0397578e+15 48.830971 1.4833338 947 3 8190.8894 33000 1.3469952 -1.4069767e+16 -9.0397577e+15 3.6939259 1.4877215 951 6 247.84712 34000 0.8981896 -1.3939549e+16 -9.0311116e+15 2.455114 1.4833338 950 3 411.81993 35000 3.7861426 -1.3939549e+16 -9.0311116e+15 10.416768 1.4921091 956 9 436.8262 36000 3.0200082 -1.3939549e+16 -9.0311116e+15 8.2909071 1.489184 954 7 463.57125 37000 3.1849526 -1.3939549e+16 -9.0311116e+15 8.7627207 1.4921091 956 9 367.4639 38000 2.241868 -1.3939549e+16 -9.0311116e+15 6.1412933 1.4862589 953 5 515.06916 39000 2.3691832 -1.3939549e+16 -9.0311116e+15 6.4900562 1.4862589 954 5 544.31984 40000 2.5274958 -1.3939462e+16 -9.0311058e+15 6.9689361 1.4950343 963 11 233.79336 41000 1.8080726 -1.3939462e+16 -9.0311058e+15 4.9529697 1.4862589 957 5 415.40468 42000 11.582471 -1.3939462e+16 -9.0311058e+15 31.797658 1.489184 960 7 1777.9092 43000 1.3800775 -1.0891705e+16 -8.8287087e+15 3.7805352 1.4862589 959 5 317.0728 44000 2.2215392 -1.0891705e+16 -8.8287087e+15 6.1120934 1.4921091 963 9 256.31009 45000 4.6818886 -1.0891705e+16 -8.8287087e+15 12.895178 1.4935717 964 10 480.6739 46000 3.5360075 -1.0891705e+16 -8.8287052e+15 9.7707345 1.4979594 969 13 273.15658 47000 3.3647918 -1.0891705e+16 -8.8287052e+15 9.2575102 1.4921091 966 9 388.21285 48000 2.0599034 -1.086539e+16 -8.8269576e+15 5.6612466 1.4906466 966 8 271.3187 49000 2.6617493 -1.0865389e+16 -8.8269576e+15 7.3153038 1.4906466 967 8 350.5904 50000 2.7610465 -1.0865389e+16 -8.8269576e+15 7.6046635 1.4935717 969 10 283.46744 51000 198.02111 -1.0865355e+16 -8.8269553e+15 544.81304 1.4921091 969 9 22846.686 52000 0.53017427 -1.0865355e+16 -8.8269553e+15 1.4523406 1.4862589 965 5 121.80754 53000 2.6561139 -1.0865355e+16 -8.8269553e+15 7.3235683 1.4950343 972 11 245.69054 54000 5.9079405 -1.0865355e+16 -8.8269553e+15 16.342496 1.4994219 975 14 421.73606 55000 3.1659815 -1.0865355e+16 -8.8269553e+15 8.719963 1.4935717 971 10 325.04077 56000 2.7586686 -1.0865355e+16 -8.8269553e+15 7.5734448 1.489184 969 7 423.45563 57000 2.5894708 -1.0865355e+16 -8.8269553e+15 7.1320977 1.4935717 972 10 265.85233 58000 4.4810584 -1.0865355e+16 -8.8269553e+15 12.315323 1.4906466 970 8 590.2194 59000 1.7485732 -1.0865355e+16 -8.8269553e+15 4.7951913 1.4877215 969 6 321.73746 60000 5.3935794 -1.0865355e+16 -8.8269553e+15 14.88752 1.4964968 976 12 454.04132 61000 1.7813318 -1.0865355e+16 -8.8269553e+15 4.8797169 1.4862589 971 5 409.26097 62000 3.1317537 -1.0865355e+16 -8.8269553e+15 8.6163554 1.4921091 975 9 361.32608 63000 2.5130013 -1.0865255e+16 -8.8269487e+15 6.9214803 1.4935717 977 10 258.00147 64000 2.403067 -1.0865255e+16 -8.8269487e+15 6.6258548 1.4950343 978 11 222.2837 65000 5.1235772 -1.0865255e+16 -8.8269487e+15 14.188069 1.5008845 982 15 339.98594 66000 3.6104694 -1.0865255e+16 -8.8269487e+15 9.9657262 1.4964968 979 12 303.93587 67000 3.7476926 -1.0865218e+16 -8.8269462e+15 10.333323 1.4950343 979 11 346.66156 68000 1.5525111 -1.0865218e+16 -8.8269462e+15 4.2621492 1.489184 975 7 238.31045 69000 4.0714529 -1.0865218e+16 -8.8269462e+15 11.201738 1.4921091 978 9 469.74388 70000 7.043114 -1.0865218e+16 -8.8269462e+15 19.524592 1.502347 985 16 436.67307 71000 4.4801885 -1.0865218e+16 -8.8269462e+15 12.406415 1.5008845 984 15 297.29251 72000 6.4046754 -1.0865218e+16 -8.8269462e+15 17.71656 1.4994219 983 14 457.19529 73000 5.0110806 -1.0865218e+16 -8.8269462e+15 13.801861 1.4935717 979 10 514.47094 74000 5.7482288 -1.0865218e+16 -8.8269462e+15 15.934972 1.502347 985 16 356.39018 75000 2.4811109 -1.0864241e+16 -8.8268813e+15 6.8262498 1.4921091 979 9 286.25817 76000 3.8282497 -9.8049712e+15 -8.7565368e+15 10.532616 1.4921091 980 9 441.68431 77000 1.8641694 -9.8049712e+15 -8.7565368e+15 5.1177527 1.489184 978 7 286.15 78000 5.6546022 -9.8049712e+15 -8.7565368e+15 15.608003 1.4964968 983 12 476.01469 79000 6.0624952 -9.7899261e+15 -8.7555377e+15 16.751953 1.4979594 985 13 468.32776 80000 7.8865685 -9.7899261e+15 -8.7555377e+15 21.698219 1.4921091 981 9 909.91284 81000 62.671627 -9.7899261e+15 -8.7555377e+15 173.17492 1.4979594 985 13 4841.3831 82000 3.883521 -9.7899261e+15 -8.7555377e+15 10.707835 1.4950343 983 11 359.22569 83000 7.6124644 -9.7899261e+15 -8.7555377e+15 21.12561 1.5038096 989 17 442.95027 84000 2.9521519 -9.7899261e+15 -8.7555377e+15 8.1574183 1.4979594 985 13 228.05373 85000 4.26101 -9.7899261e+15 -8.7555377e+15 11.786771 1.4994219 986 14 304.17056 86000 3.6439296 -9.7897075e+15 -8.7555231e+15 10.047222 1.4950343 984 11 337.06349 87000 4.0336454 -9.7897075e+15 -8.7555231e+15 11.085695 1.4906466 982 8 531.28872 88000 2.4873126 -9.7897062e+15 -8.755523e+15 6.865555 1.4964968 987 12 209.38649 89000 4.5266568 -9.7897062e+15 -8.755523e+15 12.494614 1.4964968 988 12 381.0622 90000 5.1498942 -9.7897062e+15 -8.755523e+15 14.230244 1.4979594 989 13 397.82932 91000 284.61841 -9.7897062e+15 -8.755523e+15 784.7639 1.4950343 988 11 26327.203 92000 3.5759254 -9.7897062e+15 -8.755523e+15 9.8277404 1.4906466 986 8 471.00046 93000 7.9591811 -9.6450364e+15 -8.7459157e+15 21.921722 1.4935717 989 10 817.14259 94000 1.6479124 -9.6448581e+15 -8.7459039e+15 4.5240567 1.489184 987 7 252.95455 95000 6.4009172 -9.6448581e+15 -8.7459039e+15 17.610765 1.4921091 990 9 738.50582 96000 5.1242322 -9.6448581e+15 -8.7459039e+15 14.189883 1.5008845 996 15 340.02941 97000 4.8322728 -9.6448581e+15 -8.7459039e+15 13.338185 1.4964968 993 12 406.78951 98000 5.7753066 -9.6448581e+15 -8.7459039e+15 16.027251 1.5038096 998 17 336.05065 99000 6.3843631 -9.6448581e+15 -8.7459039e+15 17.717464 1.5038096 998 17 371.49013 100000 45.914973 -4.6439938e+15 -8.7174777e+15 126.73589 1.4964968 994 12 3865.2059 101000 3.1092868 -4.6439927e+15 -8.7174776e+15 8.5638107 1.4935717 993 10 319.22011 102000 2.3478 -4.6439927e+15 -8.7174776e+15 6.4594733 1.4921091 992 9 270.87743 103000 4.8812068 -4.6439926e+15 -8.7174776e+15 13.560554 1.5052721 1002 18 267.60498 104000 8.992935 -4.6439926e+15 -8.7174776e+15 24.902989 1.5008845 999 15 596.74547 105000 16.285269 -4.6439926e+15 -8.7174776e+15 45.09672 1.5008845 1000 15 1080.6439 106000 7.3355934 1.0939619e+19 7.1807511e+17 20.11673 1.4877215 992 6 1349.7492 107000 2.3143587 1.0939619e+19 7.1807511e+17 6.3329732 1.4847964 990 4 708.19376 108000 4.0610549 1.0939619e+19 7.1807511e+17 11.136815 1.4877215 992 6 747.2341 109000 5.7268423 1.0939619e+19 7.1807511e+17 15.722049 1.489184 993 7 879.07029 110000 0.27869646 1.0939619e+19 7.1807511e+17 0.76012821 1.4804087 987 1 0 111000 0.91141117 1.0939619e+19 7.1807511e+17 2.4994041 1.4877215 992 6 167.69966 112000 5.3504135 1.0939619e+19 7.1807511e+17 14.704578 1.4906466 994 8 704.72589 113000 1.6779352 1.0939619e+19 7.1807511e+17 4.6064792 1.489184 993 7 257.56305 114000 14.031011 1.0939619e+19 7.1807511e+17 38.519699 1.489184 993 7 2153.7601 115000 1.3324632 1.0939619e+19 7.1807511e+17 3.6421587 1.4833338 989 3 610.93438 116000 3.4441453 1.0939619e+19 7.1807511e+17 9.4758345 1.4921091 995 9 397.36826 117000 1.7672435 1.0939619e+19 7.1807511e+17 4.8358563 1.4847964 990 4 540.77652 118000 6.3546554 1.0939619e+19 7.1807511e+17 17.464543 1.4906466 994 8 836.9989 119000 1.8896113 1.0939619e+19 7.1807511e+17 5.1932318 1.4906466 994 8 248.88881 120000 2.9048418 1.0939619e+19 7.1807511e+17 7.9833965 1.4906466 994 8 382.60916 121000 0.56962099 1.0939619e+19 7.1807511e+17 1.5536077 1.4804087 987 1 0 122000 5.7932306 1.0939619e+19 7.1807511e+17 15.887038 1.4877215 992 6 1065.9544 123000 3.6672637 1.0939619e+19 7.1807511e+17 10.067835 1.489184 993 7 562.92498 124000 3.3303388 1.0939619e+19 7.1807511e+17 9.1329387 1.4877215 992 6 612.78234 125000 3.8687198 1.0939619e+19 7.1807511e+17 10.632429 1.4906466 994 8 509.56567 126000 10.09337 1.0939619e+19 7.1807511e+17 27.799852 1.4935717 996 10 1036.2527 127000 2.5339666 1.0939619e+19 7.1807511e+17 6.9565646 1.489184 993 7 388.96388 128000 5.4680045 1.0939619e+19 7.1807511e+17 14.978857 1.4862589 991 5 1256.274 129000 4.2524336 1.0939619e+19 7.1807511e+17 11.661641 1.4877215 992 6 782.44778 130000 5.7752461 1.0939619e+19 7.1807511e+17 15.872149 1.4906466 995 8 760.68242 131000 5.8978287 1.0939619e+19 7.1807511e+17 16.226623 1.4921091 996 9 680.46199 WARNING: System is not charge neutral, net charge = 0.526125 (../kspace.cpp:302) 132000 2.923097 1.0939619e+19 7.1807511e+17 7.9987149 1.4848003 993 5 670.85077 133000 4.5316763 1.0939619e+19 7.1807511e+17 12.400405 1.4848003 993 5 1040.0197 134000 4.4216841 1.0939619e+19 7.1807511e+17 12.086244 1.4833377 992 4 1351.5614 135000 1.4464551 1.0939619e+19 7.1807511e+17 3.9666792 1.4877254 995 7 221.78978 136000 3.25172 1.0939619e+19 7.1807511e+17 8.8785679 1.4818752 991 3 1489.2878 137000 1.9393216 1.0939619e+19 7.1807511e+17 5.2951665 1.4818752 991 3 888.20931 138000 5.8057948 1.0939619e+19 7.1807511e+17 15.921494 1.4877254 995 7 890.22186 139000 7.7632336 1.0939619e+19 7.1807511e+17 21.266326 1.4862629 995 6 1426.8823 140000 2.3483858 1.0939619e+19 7.1807511e+17 6.4330846 1.4862629 995 6 431.63332 141000 6.6932455 1.0939619e+19 7.1807511e+17 18.35519 1.4877254 996 7 1026.2976 142000 5.4334647 1.0939619e+19 7.1807511e+17 14.88424 1.4862629 995 6 998.67081 143000 3.9345226 1.0939619e+19 7.1807511e+17 10.778091 1.4862629 995 6 723.16526 144000 2.3820679 1.0939619e+19 7.1807511e+17 6.4898495 1.4789501 990 1 0 145000 4.0278642 1.0939619e+19 7.1807511e+17 11.033788 1.4862629 996 6 740.32144 146000 2.2939952 1.0939619e+19 7.1807511e+17 6.2704129 1.4833377 994 4 701.19786 147000 1.828675 1.0939619e+19 7.1807511e+17 4.9930545 1.4818752 993 3 837.53316 148000 1.7741376 1.0939619e+19 7.1807511e+17 4.8547212 1.4848003 995 5 407.16459 149000 1.5475565 1.0939619e+19 7.1807511e+17 4.2300954 1.4833377 994 4 473.03644 150000 7.4871215 1.0939619e+19 7.1807511e+17 20.509954 1.4862629 996 6 1376.1329 151000 5.4396448 1.0939619e+19 7.1807511e+17 14.917384 1.4877254 997 7 834.07886 152000 4.0987518 1.0939619e+19 7.1807511e+17 11.240192 1.4877254 997 7 628.47527 153000 6.8103254 1.0939619e+19 7.1807511e+17 18.716864 1.4906505 999 9 784.89 154000 2.2332537 1.0939619e+19 7.1807511e+17 6.1110388 1.4848003 995 5 512.53172 155000 1.4718535 1.0939619e+19 7.1807511e+17 4.0231685 1.4833377 994 4 449.89656 156000 2.6132537 1.0939619e+19 7.1807511e+17 7.1586541 1.4862629 996 6 480.31602 157000 2.3659343 1.0939619e+19 7.1807511e+17 6.4811563 1.4862629 996 6 434.85872 158000 4.5601003 1.0939619e+19 7.1807511e+17 12.532555 1.4906505 999 9 525.55155 159000 4.3917697 1.0939619e+19 7.1807511e+17 12.05684 1.489188 998 8 577.83141 160000 1.3012862 1.0939619e+19 7.1807511e+17 3.5646972 1.4862629 996 6 239.17641 161000 6.7568353 1.0939619e+19 7.1807511e+17 18.509434 1.4862629 998 6 1241.9063 162000 1.5801623 1.0939619e+19 7.1807511e+17 4.3097996 1.4804126 994 2 1445.8485 163000 4.8160037 1.0939619e+19 7.1807511e+17 13.178434 1.4848003 997 5 1105.2728 164000 2.2779174 1.0939619e+19 7.1807511e+17 6.246836 1.4877254 999 7 349.28067 165000 5.8512126 1.0939619e+19 7.1807511e+17 16.046045 1.4877254 1001 7 897.18594 166000 1.7324158 1.0939619e+19 7.1807511e+17 4.7405543 1.4848003 999 5 397.58943 167000 4.3634072 1.0939619e+19 7.1807511e+17 11.926949 1.4833377 998 4 1333.7481 168000 11.920568 1.0939619e+19 7.1807511e+17 32.796912 1.4921131 1004 10 1222.5205 169000 7.236103 1.0939619e+19 7.1807511e+17 19.865462 1.489188 1002 8 952.06441 170000 5.0678477 1.0939619e+19 7.1807511e+17 13.867575 1.4848003 999 5 1163.071 171000 3.1128662 1.0939619e+19 7.1807511e+17 8.5458328 1.489188 1002 8 409.56426 172000 1.8193487 1.0939619e+19 7.1807511e+17 4.978436 1.4848003 999 5 417.54053 173000 4.4512047 1.0939619e+19 7.1807511e+17 12.180204 1.4848003 999 5 1021.5515 174000 3.2303929 1.0939619e+19 7.1807511e+17 8.8588527 1.4877254 1001 7 495.32692 175000 0.3984868 1.0939619e+19 7.1807511e+17 1.0868493 1.4804126 996 2 364.61543 176000 3.7996259 1.0939619e+19 7.1807511e+17 10.40856 1.4862629 1001 6 698.37124 177000 1.703991 1.0939619e+19 7.1807511e+17 4.6526146 1.4818752 998 3 780.42789 178000 6.0243226 1.0939619e+19 7.1807511e+17 16.502815 1.4862629 1001 6 1107.2705 179000 4.3875053 1.0939619e+19 7.1807511e+17 12.005898 1.4848003 1000 5 1006.9325 180000 5.25282 1.0939619e+19 7.1807511e+17 14.436361 1.4906505 1004 9 605.38751 181000 4.0661415 1.0939619e+19 7.1807511e+17 11.175005 1.4906505 1004 9 468.62281 182000 8.4539767 1.0939619e+19 7.1807511e+17 23.259322 1.4921131 1005 10 867.00228 183000 5.2710177 1.0939619e+19 7.1807511e+17 14.45495 1.4877254 1002 7 808.22271 184000 7.9196765 1.0939619e+19 7.1807511e+17 21.671273 1.4848003 1000 5 1817.5658 185000 3.4734311 1.0939619e+19 7.1807511e+17 9.50464 1.4848003 1001 5 797.15244 186000 5.2080638 1.0939619e+19 7.1807511e+17 14.251261 1.4848003 1001 5 1195.2506 187000 5.6338608 1.0939761e+19 7.1808456e+17 15.399611 1.4833377 1001 4 1722.0834 188000 3.323115 1.0939761e+19 7.1808456e+17 9.103223 1.4862629 1003 6 610.78854 189000 5.6681016 1.0939761e+19 7.1808456e+17 15.543891 1.4877254 1004 7 869.10891 190000 2.2350362 1.0939761e+19 7.1808456e+17 6.1225786 1.4862629 1003 6 410.79965 191000 2.7127593 1.0939761e+19 7.1808456e+17 7.4231501 1.4848003 1002 5 622.57826 192000 0.76116045 1.0939761e+19 7.1808456e+17 2.0805581 1.4833377 1001 4 232.66138 193000 6.6526059 1.0939761e+19 7.1808456e+17 18.223912 1.4862629 1003 6 1222.749 194000 2.2285372 1.0939761e+19 7.1808456e+17 6.1047757 1.4862629 1003 6 409.60515 195000 298.31753 1.0939761e+19 7.1808456e+17 817.20044 1.4862629 1003 6 54830.762 196000 1.641307 1.0939761e+19 7.1808456e+17 4.4814608 1.4818752 1000 3 751.71861 197000 3.1250354 1.0939761e+19 7.1808456e+17 8.5419806 1.4833377 1001 4 955.21916 198000 12.690359 1.0939761e+19 7.1808456e+17 34.952656 1.4935756 1008 11 1172.5892 199000 6.2402832 1.0939761e+19 7.1808456e+17 17.187415 1.4935756 1008 11 576.60217 200000 5.7261975 1.0939761e+19 7.1808456e+17 15.686142 1.4862629 1003 6 1052.4751 Loop time of 2572.37 on 4 procs for 200000 steps with 1003 atoms Performance: 6.718 ns/day, 3.573 hours/ns, 77.749 timesteps/s 100.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.16 | 172.06 | 188 | 112.0 | 6.69 Bond | 0.019156 | 0.020301 | 0.022037 | 0.7 | 0.00 Kspace | 160.67 | 175.86 | 191.23 | 109.1 | 6.84 Neigh | 15.385 | 15.731 | 16.079 | 6.6 | 0.61 Comm | 19.942 | 20.807 | 21.47 | 12.2 | 0.81 Output | 0.0049102 | 0.0054372 | 0.0068593 | 1.1 | 0.00 Modify | 2186.6 | 2186.6 | 2186.7 | 0.1 | 85.01 Other | | 1.243 | | | 0.05 Nlocal: 250.75 ave 252 max 249 min Histogram: 1 0 0 0 0 0 2 0 0 1 Nghost: 3535.75 ave 3552 max 3523 min Histogram: 2 0 0 0 0 0 1 0 0 1 Neighs: 43724.2 ave 48175 max 39832 min Histogram: 2 0 0 0 0 0 0 1 0 1 Total # of neighbors = 174897 Ave neighs/atom = 174.374 Ave special neighs/atom = 0 Neighbor list builds = 406730 Dangerous builds = 992 Total wall time: 0:42:53