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 2 by 2 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 = 0.000751222 secs read_data CPU = 0.0268223 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 = 704 72 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) = 30.66 | 30.68 | 30.69 Mbytes Step Temp Press Density f_rxn1[1] f_rxn1[2] f_rxn1[3] 0 320.13638 -376.0844 0.76796752 0 0 0 100 522.71544 6623.0579 0.76796752 8 0 0 200 500.86716 -9439.5519 0.76796752 8 3 2 300 594.60588 6714.1323 0.76796752 8 3 3 400 598.68768 683.70457 0.76796752 8 3 3 500 563.1011 3576.6857 0.76796752 8 3 4 600 510.29713 -196148.37 0.76796752 8 3 5 700 494.14346 -118517.45 0.76796752 8 3 6 800 565.62849 7678.1235 0.76796752 8 3 6 900 515.74468 554.84571 0.76796752 8 3 6 1000 500.64636 450.15932 0.76796752 8 3 6 1100 463.34973 6023.8346 0.76796752 8 3 6 1200 529.88483 2748.185 0.76796752 8 3 6 1300 546.84049 1353.4891 0.76796752 8 3 6 1400 552.27356 1446.5807 0.76796752 8 3 6 1500 557.70874 -2745.1523 0.76796752 8 3 6 1600 572.0005 629.36722 0.76796752 8 3 6 1700 503.96569 5937.0231 0.76796752 8 3 6 1800 491.34262 -1175.8104 0.76796752 8 3 6 1900 538.24798 -81.197397 0.76796752 8 3 6 2000 523.89324 2857.2466 0.76796752 8 3 6 2100 515.1424 2288.2405 0.76796752 8 3 6 2200 546.80854 3807.1038 0.76796752 8 3 6 2300 500.31231 -135.33933 0.76796752 8 4 6 2400 497.16354 5516.857 0.76796752 8 4 6 2500 545.34187 3485.5645 0.76796752 8 4 6 2600 522.70122 3114.1284 0.76796752 8 4 6 2700 531.76604 6633.5518 0.76796752 8 4 6 2800 521.97643 -279.83682 0.76796752 8 4 6 2900 497.29575 7052.9409 0.76796752 8 4 6 3000 524.5942 2284.8918 0.76796752 8 4 6 3100 567.61329 -3667.4557 0.76796752 8 4 6 3200 506.82452 -2934.4936 0.76796752 8 4 6 3300 510.8521 313.36263 0.76796752 8 4 6 3400 516.70206 3671.1899 0.76796752 8 4 6 3500 535.12788 2645.2564 0.76796752 8 4 6 3600 580.14214 2604.3079 0.76796752 8 4 6 3700 529.77869 2684.0812 0.76796752 8 4 6 3800 502.93191 2838.6698 0.76796752 8 4 6 3900 585.91492 5308.0828 0.76796752 8 4 6 4000 548.89917 5262.5775 0.76796752 8 4 6 4100 550.7662 -1066.6807 0.76796752 8 4 6 4200 519.19198 2777.5276 0.76796752 8 4 6 4300 521.46332 -3429.7171 0.76796752 8 4 6 4400 532.64173 2301.3135 0.76796752 8 4 6 4500 528.96107 1369.0991 0.76796752 8 4 6 4600 564.66443 9687.2531 0.76796752 8 4 6 4700 558.49446 2322.6085 0.76796752 8 4 6 4800 497.78614 -442.45053 0.76796752 8 4 6 4900 511.09435 -10251.159 0.76796752 8 4 6 5000 525.6642 -1202.0584 0.76796752 8 4 6 5100 521.76974 1821.7811 0.76796752 8 4 6 5200 555.9859 7256.9632 0.76796752 8 4 6 5300 551.51971 -122893.16 0.76796752 8 4 7 5400 524.34705 2905.1033 0.76796752 8 4 7 5500 567.09396 2896.4824 0.76796752 8 4 7 5600 487.57746 1417.1715 0.76796752 8 4 7 5700 547.37304 3900.8734 0.76796752 8 4 7 5800 536.17647 -4048.7522 0.76796752 8 4 7 5900 536.85051 4497.9847 0.76796752 8 4 7 6000 548.58212 -4880.4979 0.76796752 8 4 7 6100 500.94692 6004.2105 0.76796752 8 4 7 6200 486.82494 402.5875 0.76796752 8 4 7 6300 478.09381 6600.767 0.76796752 8 4 7 6400 559.90398 2868.0805 0.76796752 8 4 7 6500 526.01866 -3398.4788 0.76796752 8 4 7 6600 539.68471 -1202.0012 0.76796752 8 4 7 6700 507.51217 -378.71164 0.76796752 8 4 7 6800 526.15958 -4536.9888 0.76796752 8 4 7 6900 511.37134 -2522.3553 0.76796752 8 4 7 7000 538.86918 -2028.0323 0.76796752 8 4 7 7100 523.25566 2911.9962 0.76796752 8 4 7 7200 513.28464 -1000.4758 0.76796752 8 4 7 7300 510.19826 5181.7976 0.76796752 8 4 7 7400 493.46528 -1166.3996 0.76796752 8 4 7 7500 491.51305 5669.2213 0.76796752 8 4 7 7600 506.72032 -2840.301 0.76796752 8 4 7 7700 513.4319 2802.1719 0.76796752 8 4 7 7800 543.7658 -7477.3623 0.76796752 8 4 7 7900 527.35619 -3182.3155 0.76796752 8 4 7 8000 533.50993 613.16561 0.76796752 8 4 7 8100 512.44958 -5037.3414 0.76796752 8 4 7 8200 494.88981 1799.3513 0.76796752 8 4 7 8300 554.81474 -2436.0507 0.76796752 8 4 7 8400 523.22917 364.30593 0.76796752 8 4 7 8500 515.12395 525.24581 0.76796752 8 4 7 8600 511.6321 -1679.8669 0.76796752 8 4 7 8700 531.6327 -1168.1215 0.76796752 8 4 7 8800 548.14438 -5222.7573 0.76796752 8 4 7 8900 517.72579 2073.9695 0.76796752 8 4 7 9000 543.11894 -5307.0759 0.76796752 8 4 7 9100 521.13747 -5546.8552 0.76796752 8 4 7 9200 509.66142 -1584.019 0.76796752 8 4 7 9300 488.73821 -277.85847 0.76796752 8 4 7 9400 513.67282 989.60653 0.76796752 8 4 7 9500 509.98833 -1754.8786 0.76796752 8 4 7 9600 558.72497 5616.6969 0.76796752 8 4 7 9700 533.74988 811.48871 0.76796752 8 4 7 9800 510.94641 -3136.5876 0.76796752 8 4 7 9900 517.80127 -1962.0837 0.76796752 8 4 7 10000 477.50428 -3768.1653 0.76796752 8 4 7 Loop time of 20.9963 on 4 procs for 10000 steps with 320 atoms Performance: 41.150 ns/day, 0.583 hours/ns, 476.276 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 | 2.4968 | 3.0329 | 3.3607 | 18.6 | 14.45 Bond | 2.3164 | 2.8835 | 3.456 | 26.0 | 13.73 Kspace | 1.3332 | 2.2082 | 3.285 | 48.0 | 10.52 Neigh | 7.4831 | 7.4922 | 7.5012 | 0.3 | 35.68 Comm | 1.2809 | 1.3121 | 1.3297 | 1.6 | 6.25 Output | 0.0012138 | 0.0013506 | 0.0017552 | 0.6 | 0.01 Modify | 4.0269 | 4.0301 | 4.0335 | 0.1 | 19.19 Other | | 0.03583 | | | 0.17 Nlocal: 80 ave 94 max 66 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 2243.75 ave 2260 max 2221 min Histogram: 1 0 0 1 0 0 0 0 0 2 Neighs: 13658.5 ave 17096 max 9421 min Histogram: 1 0 0 0 0 1 1 0 0 1 Total # of neighbors = 54634 Ave neighs/atom = 170.731 Ave special neighs/atom = 11.3063 Neighbor list builds = 10000 Dangerous builds = 0 System init for write_data ... PPPM initialization ... 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 = 704 72 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:21