LAMMPS (20 Nov 2019) WARNING-WARNING-WARNING-WARNING-WARNING This LAMMPS executable was compiled using C++98 compatibility. Please report the compiler info below at https://github.com/lammps/lammps/issues/1659 GNU C++ 4.8.5 WARNING-WARNING-WARNING-WARNING-WARNING Reading data file ... orthogonal box = (1.74267 1.74267 1.74267) to (18.2573 18.2573 18.2573) 1 by 1 by 1 MPI processor grid reading atoms ... 320 atoms reading velocities ... 320 velocities scanning bonds ... 8 = max bonds/atom scanning angles ... 18 = max angles/atom scanning dihedrals ... 22 = max dihedrals/atom scanning impropers ... 26 = max impropers/atom reading bonds ... 320 bonds reading angles ... 480 angles reading dihedrals ... 640 dihedrals reading impropers ... 160 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 3 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 12 = max # of 1-4 neighbors 39 = max # of special neighbors special bonds CPU = 0.000929056 secs read_data CPU = 0.00930568 secs Read molecule mol1: 32 atoms with max type 4 32 bonds with max type 6 48 angles with max type 8 64 dihedrals with max type 9 16 impropers with max type 4 Read molecule mol2: 32 atoms with max type 6 33 bonds with max type 10 54 angles with max type 16 79 dihedrals with max type 19 22 impropers with max type 7 Read molecule mol3: 46 atoms with max type 6 47 bonds with max type 10 75 angles with max type 16 105 dihedrals with max type 19 29 impropers with max type 7 Read molecule mol4: 46 atoms with max type 6 48 bonds with max type 13 81 angles with max type 22 121 dihedrals with max type 36 35 impropers with max type 9 Read molecule mol5: 50 atoms with max type 6 51 bonds with max type 10 84 angles with max type 16 118 dihedrals with max type 19 36 impropers with max type 7 Read molecule mol6: 50 atoms with max type 6 52 bonds with max type 10 90 angles with max type 16 135 dihedrals with max type 19 42 impropers with max type 5 dynamic group bond_react_MASTER_group defined dynamic group statted_grp_REACT defined PPPM initialization ... WARNING: System is not charge neutral, net charge = -0.004 (../kspace.cpp:304) using 12-bit tables for long-range coulomb (../kspace.cpp:323) G vector (1/distance) = 0.255611 grid = 6 6 6 stencil order = 5 estimated absolute RMS force accuracy = 0.00974692 estimated relative force accuracy = 2.93525e-05 using double precision FFTs 3d grid and FFT values/proc = 1331 216 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, bins = 4 4 4 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard (2) fix bond/react, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 31.14 | 31.14 | 31.14 Mbytes Step Temp Press Density f_rxn1[1] f_rxn1[2] f_rxn1[3] 0 320.13638 -376.0844 0.76796752 0 0 0 100 520.00782 3952.7008 0.76796752 8 0 0 200 499.9174 2360.8219 0.76796752 8 3 1 300 583.93895 2453.7374 0.76796752 8 3 2 400 560.65536 -2243.3464 0.76796752 8 3 3 500 556.27995 3598.7044 0.76796752 8 3 3 600 570.8397 -3340.1826 0.76796752 8 4 4 700 456.89894 -1087.8081 0.76796752 8 4 4 800 572.91817 -776.19188 0.76796752 8 4 4 900 530.13621 -246734.46 0.76796752 8 4 5 1000 542.34698 1044.0793 0.76796752 8 4 5 1100 562.86339 1207.1715 0.76796752 8 4 5 1200 520.1559 2725.6523 0.76796752 8 4 5 1300 534.01667 951.0972 0.76796752 8 4 5 1400 478.68681 1184.9224 0.76796752 8 4 5 1500 509.05445 2020.5224 0.76796752 8 4 5 1600 549.5382 810.17577 0.76796752 8 4 5 1700 549.46882 -6349.7751 0.76796752 8 4 5 1800 496.77334 3953.1043 0.76796752 8 4 5 1900 522.28719 -2271.7599 0.76796752 8 4 6 2000 569.95975 5633.4352 0.76796752 8 4 6 2100 590.8418 2355.8447 0.76796752 8 4 6 2200 537.64787 6459.6743 0.76796752 8 4 6 2300 548.38487 -1566.3528 0.76796752 8 4 6 2400 533.50353 6755.664 0.76796752 8 4 6 2500 512.57053 325.30968 0.76796752 8 4 6 2600 498.4597 -2468.1165 0.76796752 8 4 6 2700 559.03937 2428.3446 0.76796752 8 4 6 2800 585.85721 -2896.3607 0.76796752 8 4 6 2900 523.18635 1391.254 0.76796752 8 4 6 3000 524.62076 375.02973 0.76796752 8 4 6 3100 534.65688 -1522.7879 0.76796752 8 4 6 3200 499.42665 3725.5476 0.76796752 8 4 6 3300 514.36972 1725.8329 0.76796752 8 4 6 3400 482.52662 4648.5013 0.76796752 8 4 6 3500 495.36836 967.3482 0.76796752 8 4 6 3600 583.28736 745.21794 0.76796752 8 4 6 3700 531.99717 -804.39572 0.76796752 8 4 6 3800 555.08359 -2381.363 0.76796752 8 4 6 3900 520.1818 -547.34169 0.76796752 8 4 6 4000 444.38804 -2488.7881 0.76796752 8 4 6 4100 518.65622 -3135.9573 0.76796752 8 4 6 4200 484.15227 -1040.2447 0.76796752 8 4 6 4300 514.58006 550.14626 0.76796752 8 4 6 4400 579.81405 -849.81454 0.76796752 8 4 6 4500 522.8698 5222.654 0.76796752 8 4 6 4600 490.78275 3251.2892 0.76796752 8 4 6 4700 492.64299 3785.3482 0.76796752 8 4 6 4800 500.11059 4441.8978 0.76796752 8 4 6 4900 536.80009 965.33724 0.76796752 8 4 6 5000 516.98575 -3794.4213 0.76796752 8 4 6 5100 516.76648 -3593.9106 0.76796752 8 4 6 5200 521.6379 -6532.7773 0.76796752 8 4 6 5300 535.64798 2931.412 0.76796752 8 4 6 5400 559.83266 7628.1659 0.76796752 8 4 6 5500 538.91756 2841.6746 0.76796752 8 4 6 5600 539.13999 10445.173 0.76796752 8 4 6 5700 501.56603 -2106.3309 0.76796752 8 4 6 5800 496.72952 -4831.0565 0.76796752 8 4 6 5900 536.12979 -3916.8197 0.76796752 8 4 6 6000 553.10092 3142.6871 0.76796752 8 4 6 6100 558.09546 3154.584 0.76796752 8 4 6 6200 523.48472 9807.0034 0.76796752 8 4 6 6300 551.80343 -3608.2078 0.76796752 8 4 6 6400 484.28359 2255.4675 0.76796752 8 4 6 6500 560.68443 -4826.4868 0.76796752 8 4 6 6600 604.50797 402.32183 0.76796752 8 4 6 6700 538.84714 -7670.3312 0.76796752 8 4 6 6800 528.82853 -380.32058 0.76796752 8 4 6 6900 579.30919 4438.4574 0.76796752 8 4 6 7000 540.3406 3738.0524 0.76796752 8 4 6 7100 519.53645 -1825.5563 0.76796752 8 4 6 7200 474.136 1657.3863 0.76796752 8 4 6 7300 485.55159 -221.84939 0.76796752 8 4 6 7400 527.38494 1037.1777 0.76796752 8 4 6 7500 517.14767 -2313.5823 0.76796752 8 4 6 7600 517.95967 -4763.4709 0.76796752 8 4 6 7700 513.63507 4819.0253 0.76796752 8 4 6 7800 503.56828 1295.1212 0.76796752 8 4 6 7900 520.87804 1506.9417 0.76796752 8 4 6 8000 509.46453 -5800.0971 0.76796752 8 4 6 8100 566.67059 6065.4607 0.76796752 8 4 6 8200 592.53068 1097.2277 0.76796752 8 4 6 8300 529.55235 -580.81757 0.76796752 8 4 6 8400 518.22587 560.45589 0.76796752 8 4 6 8500 521.94561 5325.9459 0.76796752 8 4 6 8600 510.54416 -1929.1967 0.76796752 8 4 6 8700 562.71252 -629.90392 0.76796752 8 4 6 8800 540.23123 -3484.3893 0.76796752 8 4 6 8900 513.82411 -5227.152 0.76796752 8 4 6 9000 534.3307 -3299.088 0.76796752 8 4 6 9100 509.24467 -5676.2775 0.76796752 8 4 6 9200 506.3216 -7043.8493 0.76796752 8 4 7 9300 480.37682 2380.4696 0.76796752 8 4 7 9400 546.15532 1831.0103 0.76796752 8 4 7 9500 567.18341 3839.9843 0.76796752 8 4 7 9600 536.14883 4258.5304 0.76796752 8 4 7 9700 496.04153 3321.3561 0.76796752 8 4 7 9800 531.78927 3124.9156 0.76796752 8 4 7 9900 530.91395 38.987859 0.76796752 8 4 7 10000 551.22761 1027.5706 0.76796752 8 4 7 Loop time of 57.7096 on 1 procs for 10000 steps with 320 atoms Performance: 14.972 ns/day, 1.603 hours/ns, 173.281 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.621 | 11.621 | 11.621 | 0.0 | 20.14 Bond | 11.151 | 11.151 | 11.151 | 0.0 | 19.32 Kspace | 2.2403 | 2.2403 | 2.2403 | 0.0 | 3.88 Neigh | 25.467 | 25.467 | 25.467 | 0.0 | 44.13 Comm | 0.90467 | 0.90467 | 0.90467 | 0.0 | 1.57 Output | 0.0017984 | 0.0017984 | 0.0017984 | 0.0 | 0.00 Modify | 6.2622 | 6.2622 | 6.2622 | 0.0 | 10.85 Other | | 0.06192 | | | 0.11 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3240 ave 3240 max 3240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54336 ave 54336 max 54336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54336 Ave neighs/atom = 169.8 Ave special neighs/atom = 11.3063 Neighbor list builds = 10000 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:58