diff --git a/examples/USER/misc/grem/lj-single/in.gREM b/examples/USER/misc/grem/lj-single/in.gREM new file mode 100644 index 0000000000..c8269e8967 --- /dev/null +++ b/examples/USER/misc/grem/lj-single/in.gREM @@ -0,0 +1,22 @@ +# LJ particles +variable T0 equal 300.0 +variable press equal 0.0 + +units real +atom_style full +pair_style lj/cut 5.0 + +read_data "lj.data" + +thermo 10 +thermo_style custom step temp pe etotal press vol + +timestep 1.0 + +fix fxnvt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 +fix fxgREM all grem 400 -.01 -30000 ${T0} ${press} +thermo_modify press fxgREM_press +fix_modify fxnvt press fxgREM_press +run 1000 + +#write_data lj-out.data diff --git a/examples/USER/misc/grem/lj-single/lj.data b/examples/USER/misc/grem/lj-single/lj.data new file mode 100644 index 0000000000..19804a122f --- /dev/null +++ b/examples/USER/misc/grem/lj-single/lj.data @@ -0,0 +1,1022 @@ +LAMMPS data file via write_data, version 5 Nov 2016, timestep = 10000 + +500 atoms 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6.5640947847822801e-04 1.2318151485430937e-03 2.6354131849743788e-03 +1 3.6351650896334839e-03 -8.2569772847195346e-04 -1.9094184238128322e-03 +499 -4.1351483998750400e-04 -1.6831083708492437e-03 -2.8722890626567979e-04 +417 -8.4941836997492494e-04 -2.9044784542835603e-03 2.4500595246583828e-03 +481 -6.8443783339856769e-04 3.0510329264980498e-04 4.9324027741343450e-03 diff --git a/examples/USER/misc/grem/lj-single/log.gREM.9Nov16.g++.1 b/examples/USER/misc/grem/lj-single/log.gREM.9Nov16.g++.1 new file mode 100644 index 0000000000..35746c8f84 --- /dev/null +++ b/examples/USER/misc/grem/lj-single/log.gREM.9Nov16.g++.1 @@ -0,0 +1,180 @@ +LAMMPS (9 Nov 2016) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# LJ particles +variable T0 equal 300.0 +variable press equal 0.0 + +units real +atom_style full +pair_style lj/cut 5.0 + +read_data "lj.data" + orthogonal box = (1.06874 1.06874 1.06874) to (23.9313 23.9313 23.9313) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + +thermo 10 +thermo_style custom step temp pe etotal press vol + +timestep 1.0 + +fix fxgREM all grem 400 -.01 -30000 ${T0} ${press} +fix fxgREM all grem 400 -.01 -30000 300 ${press} +fix fxgREM all grem 400 -.01 -30000 300 0 +fix fxnvt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 +fix fxnvt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0 +fix fxnvt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0 +fix fxnvt all npt temp 300 300 1000.0 iso 0 ${press} 10000.0 +fix fxnvt all npt temp 300 300 1000.0 iso 0 0 10000.0 +thermo_modify press fxgREM_press +fix_modify fxnvt press fxgREM_press +run 1000 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7 + ghost atom cutoff = 7 + binsize = 3.5 -> bins = 7 7 7 +Memory usage per processor = 5.37943 Mbytes +Step Temp PotEng TotEng Press Volume + 0 305.69499 -3177.6423 -2722.9442 -91.741776 11950.115 + 10 312.30124 -3182.2257 -2717.7013 -203.95075 11950.113 + 20 314.94567 -3186.456 -2717.9982 -265.56737 11950.108 + 30 312.229 -3183.7641 -2719.3472 -196.90499 11950.097 + 40 305.94068 -3180.7085 -2725.6449 -92.562221 11950.083 + 50 300.42281 -3176.5838 -2729.7277 10.896769 11950.066 + 60 299.16747 -3174.1939 -2729.205 50.094171 11950.05 + 70 301.65965 -3176.0918 -2727.396 0.096901939 11950.035 + 80 304.77876 -3178.2699 -2724.9346 -64.001022 11950.019 + 90 305.60598 -3178.9517 -2724.386 -93.672879 11950.003 + 100 303.8005 -3177.5156 -2725.6354 -74.516709 11949.985 + 110 300.86776 -3175.4773 -2727.9593 -34.22655 11949.965 + 120 298.70177 -3175.6488 -2731.3526 -19.014898 11949.944 + 130 298.39686 -3176.3792 -2732.5365 -21.293245 11949.923 + 140 300.00669 -3177.7032 -2731.466 -40.992937 11949.902 + 150 301.85665 -3178.1312 -2729.1423 -45.715505 11949.88 + 160 301.20597 -3177.3218 -2729.3007 -10.104082 11949.857 + 170 297.01134 -3172.7462 -2730.9643 99.298381 11949.833 + 180 291.279 -3168.3513 -2735.0958 219.47549 11949.812 + 190 287.13954 -3165.1287 -2738.0304 309.36947 11949.796 + 200 286.57735 -3165.2951 -2739.033 323.96954 11949.786 + 210 289.83941 -3167.8245 -2736.7103 271.77305 11949.783 + 220 296.12858 -3171.8054 -2731.3366 172.4056 11949.785 + 230 303.82424 -3176.3108 -2724.3952 56.711479 11949.791 + 240 309.95738 -3180.9789 -2719.9408 -40.992898 11949.798 + 250 312.0405 -3182.3473 -2718.2107 -57.591676 11949.805 + 260 309.65444 -3181.0587 -2720.4712 3.3540332 11949.81 + 270 304.40001 -3176.5798 -2723.8078 130.77028 11949.816 + 280 298.65985 -3174.1505 -2729.9166 237.63562 11949.825 + 290 294.78709 -3170.9701 -2732.4966 326.94924 11949.838 + 300 294.03216 -3169.9567 -2732.6062 349.85486 11949.859 + 310 296.44397 -3172.8519 -2731.914 284.80897 11949.886 + 320 301.41027 -3175.9697 -2727.6447 179.4647 11949.92 + 330 307.88911 -3181.2615 -2723.2998 24.702414 11949.957 + 340 314.73138 -3186.0047 -2717.8656 -132.6263 11949.995 + 350 320.55591 -3187.8509 -2711.0483 -245.88468 11950.031 + 360 323.50274 -3188.9994 -2707.8136 -314.73676 11950.062 + 370 321.61539 -3187.1233 -2708.7448 -293.17446 11950.086 + 380 314.37275 -3181.484 -2713.8784 -169.00448 11950.104 + 390 303.54884 -3174.1675 -2722.6616 12.923999 11950.119 + 400 293.40432 -3167.0348 -2730.6181 187.6624 11950.135 + 410 288.46351 -3165.273 -2736.2054 252.20051 11950.154 + 420 290.31387 -3168.604 -2736.7841 193.73816 11950.178 + 430 296.35519 -3173.09 -2732.2841 81.521847 11950.207 + 440 301.92973 -3175.4344 -2726.3368 -1.8329439 11950.237 + 450 303.76205 -3176.777 -2724.9539 -35.002096 11950.267 + 460 301.71619 -3174.2731 -2725.4932 14.977875 11950.296 + 470 298.92404 -3172.9921 -2728.3652 64.224747 11950.326 + 480 298.80164 -3172.5329 -2728.0881 82.781347 11950.358 + 490 302.71589 -3175.3703 -2725.1034 27.223049 11950.39 + 500 309.10665 -3179.3013 -2719.5285 -65.460658 11950.424 + 510 314.36408 -3183.2854 -2715.6927 -151.19245 11950.456 + 520 315.71154 -3183.5328 -2713.9358 -163.19151 11950.485 + 530 313.31886 -3182.2521 -2716.214 -125.5741 11950.511 + 540 309.81847 -3178.9358 -2718.1043 -55.55841 11950.534 + 550 308.29687 -3177.837 -2719.2688 -24.39371 11950.556 + 560 308.75927 -3176.3265 -2717.0705 0.93689833 11950.578 + 570 307.52811 -3175.8145 -2718.3897 35.502429 11950.6 + 580 301.75074 -3173.1208 -2724.2894 136.29625 11950.622 + 590 292.37743 -3165.5806 -2730.6913 319.75957 11950.648 + 600 283.57627 -3159.8617 -2738.0635 471.28045 11950.68 + 610 279.85172 -3157.4557 -2741.1975 530.72699 11950.722 + 620 283.40879 -3160.5911 -2739.042 455.28104 11950.775 + 630 292.53718 -3166.3125 -2731.1856 296.63465 11950.838 + 640 302.81112 -3173.3096 -2722.901 113.80844 11950.907 + 650 309.83321 -3179.3684 -2718.515 -26.499431 11950.978 + 660 312.1283 -3182.7335 -2718.4663 -89.363745 11951.049 + 670 311.16363 -3181.867 -2719.0347 -69.370989 11951.118 + 680 308.51041 -3180.6869 -2721.801 -25.972987 11951.186 + 690 304.64393 -3176.8751 -2723.7403 56.592367 11951.254 + 700 300.24456 -3175.4797 -2728.8887 112.34442 11951.323 + 710 296.35785 -3172.9705 -2732.1607 168.18009 11951.394 + 720 293.78145 -3172.1065 -2735.1289 182.81082 11951.468 + 730 293.25707 -3170.8715 -2734.6738 171.04236 11951.547 + 740 295.33219 -3172.9109 -2733.6266 91.351362 11951.629 + 750 299.69136 -3175.2574 -2729.4892 -16.266404 11951.713 + 760 305.2281 -3177.9836 -2723.9799 -137.30615 11951.796 + 770 310.59309 -3182.7053 -2720.7216 -272.72961 11951.877 + 780 314.65573 -3183.4212 -2715.3947 -341.231 11951.952 + 790 316.48606 -3185.44 -2714.691 -388.53602 11952.02 + 800 315.15897 -3186.846 -2718.0709 -384.28316 11952.08 + 810 310.43559 -3183.6648 -2721.9154 -282.61999 11952.133 + 820 303.22265 -3178.464 -2727.4433 -121.47565 11952.179 + 830 295.36843 -3175.4771 -2736.1389 33.066504 11952.223 + 840 288.69698 -3169.5813 -2740.1664 216.10697 11952.268 + 850 283.82649 -3165.7822 -2743.6118 359.56896 11952.317 + 860 280.04102 -3162.8228 -2746.283 475.61942 11952.374 + 870 277.10059 -3159.6212 -2747.4551 572.5432 11952.441 + 880 275.76549 -3158.2545 -2748.0743 616.43304 11952.52 + 890 276.82327 -3158.9703 -2747.2166 596.08147 11952.612 + 900 280.72135 -3162.0637 -2744.5119 506.33695 11952.716 + 910 287.1035 -3167.4388 -2740.3941 356.68688 11952.831 + 920 294.28041 -3171.6218 -2733.902 206.06394 11952.953 + 930 300.36009 -3173.9046 -2727.1418 88.047911 11953.08 + 940 303.86761 -3175.5599 -2723.5798 7.6846808 11953.209 + 950 304.42957 -3176.0831 -2723.2672 -25.15496 11953.339 + 960 303.13982 -3176.0534 -2725.1559 -28.715178 11953.467 + 970 302.30166 -3176.9758 -2727.325 -43.264668 11953.596 + 980 303.93331 -3178.9891 -2726.9114 -88.434034 11953.723 + 990 307.36223 -3180.7316 -2723.5535 -145.46208 11953.849 + 1000 310.09574 -3181.101 -2719.8571 -180.39125 11953.972 +Loop time of 0.248474 on 1 procs for 1000 steps with 500 atoms + +Performance: 347.722 ns/day, 0.069 hours/ns, 4024.566 timesteps/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.20529 | 0.20529 | 0.20529 | 0.0 | 82.62 +Bond | 8.4e-05 | 8.4e-05 | 8.4e-05 | 0.0 | 0.03 +Neigh | 0.004163 | 0.004163 | 0.004163 | 0.0 | 1.68 +Comm | 0.007817 | 0.007817 | 0.007817 | 0.0 | 3.15 +Output | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.46 +Modify | 0.026383 | 0.026383 | 0.026383 | 0.0 | 10.62 +Other | | 0.003598 | | | 1.45 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1610 ave 1610 max 1610 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 14765 ave 14765 max 14765 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14765 +Ave neighs/atom = 29.53 +Ave special neighs/atom = 0 +Neighbor list builds = 5 +Dangerous builds = 0 + +#write_data lj-out.data +Total wall time: 0:00:00 diff --git a/examples/USER/misc/grem/lj-single/log.gREM.9Nov16.g++.4 b/examples/USER/misc/grem/lj-single/log.gREM.9Nov16.g++.4 new file mode 100644 index 0000000000..580e7a77e8 --- /dev/null +++ b/examples/USER/misc/grem/lj-single/log.gREM.9Nov16.g++.4 @@ -0,0 +1,180 @@ +LAMMPS (9 Nov 2016) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# LJ particles +variable T0 equal 300.0 +variable press equal 0.0 + +units real +atom_style full +pair_style lj/cut 5.0 + +read_data "lj.data" + orthogonal box = (1.06874 1.06874 1.06874) to (23.9313 23.9313 23.9313) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + +thermo 10 +thermo_style custom step temp pe etotal press vol + +timestep 1.0 + +fix fxgREM all grem 400 -.01 -30000 ${T0} ${press} +fix fxgREM all grem 400 -.01 -30000 300 ${press} +fix fxgREM all grem 400 -.01 -30000 300 0 +fix fxnvt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 +fix fxnvt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0 +fix fxnvt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0 +fix fxnvt all npt temp 300 300 1000.0 iso 0 ${press} 10000.0 +fix fxnvt all npt temp 300 300 1000.0 iso 0 0 10000.0 +thermo_modify press fxgREM_press +fix_modify fxnvt press fxgREM_press +run 1000 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7 + ghost atom cutoff = 7 + binsize = 3.5 -> bins = 7 7 7 +Memory usage per processor = 5.34276 Mbytes +Step Temp PotEng TotEng Press Volume + 0 305.69499 -3177.6423 -2722.9442 -91.741776 11950.115 + 10 312.30124 -3182.2257 -2717.7013 -203.95075 11950.113 + 20 314.94567 -3186.456 -2717.9982 -265.56737 11950.108 + 30 312.229 -3183.7641 -2719.3472 -196.90499 11950.097 + 40 305.94068 -3180.7085 -2725.6449 -92.562221 11950.083 + 50 300.42281 -3176.5838 -2729.7277 10.896769 11950.066 + 60 299.16747 -3174.1939 -2729.205 50.094171 11950.05 + 70 301.65965 -3176.0918 -2727.396 0.096901939 11950.035 + 80 304.77876 -3178.2699 -2724.9346 -64.001022 11950.019 + 90 305.60598 -3178.9517 -2724.386 -93.672879 11950.003 + 100 303.8005 -3177.5156 -2725.6354 -74.516709 11949.985 + 110 300.86776 -3175.4773 -2727.9593 -34.22655 11949.965 + 120 298.70177 -3175.6488 -2731.3526 -19.014898 11949.944 + 130 298.39686 -3176.3792 -2732.5365 -21.293245 11949.923 + 140 300.00669 -3177.7032 -2731.466 -40.992937 11949.902 + 150 301.85665 -3178.1312 -2729.1423 -45.715505 11949.88 + 160 301.20597 -3177.3218 -2729.3007 -10.104082 11949.857 + 170 297.01134 -3172.7462 -2730.9643 99.298381 11949.833 + 180 291.279 -3168.3513 -2735.0958 219.47549 11949.812 + 190 287.13954 -3165.1287 -2738.0304 309.36947 11949.796 + 200 286.57735 -3165.2951 -2739.033 323.96954 11949.786 + 210 289.83941 -3167.8245 -2736.7103 271.77305 11949.783 + 220 296.12858 -3171.8054 -2731.3366 172.4056 11949.785 + 230 303.82424 -3176.3108 -2724.3952 56.711479 11949.791 + 240 309.95738 -3180.9789 -2719.9408 -40.992898 11949.798 + 250 312.0405 -3182.3473 -2718.2107 -57.591676 11949.805 + 260 309.65444 -3181.0587 -2720.4712 3.3540332 11949.81 + 270 304.40001 -3176.5798 -2723.8078 130.77028 11949.816 + 280 298.65985 -3174.1505 -2729.9166 237.63562 11949.825 + 290 294.78709 -3170.9701 -2732.4966 326.94924 11949.838 + 300 294.03216 -3169.9567 -2732.6062 349.85486 11949.859 + 310 296.44397 -3172.8519 -2731.914 284.80897 11949.886 + 320 301.41027 -3175.9697 -2727.6447 179.4647 11949.92 + 330 307.88911 -3181.2615 -2723.2998 24.702414 11949.957 + 340 314.73138 -3186.0047 -2717.8656 -132.6263 11949.995 + 350 320.55591 -3187.8509 -2711.0483 -245.88468 11950.031 + 360 323.50274 -3188.9994 -2707.8136 -314.73676 11950.062 + 370 321.61539 -3187.1233 -2708.7448 -293.17446 11950.086 + 380 314.37275 -3181.484 -2713.8784 -169.00448 11950.104 + 390 303.54884 -3174.1675 -2722.6616 12.923999 11950.119 + 400 293.40432 -3167.0348 -2730.6181 187.6624 11950.135 + 410 288.46351 -3165.273 -2736.2054 252.20051 11950.154 + 420 290.31387 -3168.604 -2736.7841 193.73816 11950.178 + 430 296.35519 -3173.09 -2732.2841 81.521847 11950.207 + 440 301.92973 -3175.4344 -2726.3368 -1.8329439 11950.237 + 450 303.76205 -3176.777 -2724.9539 -35.002096 11950.267 + 460 301.71619 -3174.2731 -2725.4932 14.977875 11950.296 + 470 298.92404 -3172.9921 -2728.3652 64.224747 11950.326 + 480 298.80164 -3172.5329 -2728.0881 82.781347 11950.358 + 490 302.71589 -3175.3703 -2725.1034 27.223049 11950.39 + 500 309.10665 -3179.3013 -2719.5285 -65.460658 11950.424 + 510 314.36408 -3183.2854 -2715.6927 -151.19245 11950.456 + 520 315.71154 -3183.5328 -2713.9358 -163.19151 11950.485 + 530 313.31886 -3182.2521 -2716.214 -125.5741 11950.511 + 540 309.81847 -3178.9358 -2718.1043 -55.55841 11950.534 + 550 308.29687 -3177.837 -2719.2688 -24.39371 11950.556 + 560 308.75927 -3176.3265 -2717.0705 0.93689833 11950.578 + 570 307.52811 -3175.8145 -2718.3897 35.502429 11950.6 + 580 301.75074 -3173.1208 -2724.2894 136.29625 11950.622 + 590 292.37743 -3165.5806 -2730.6913 319.75957 11950.648 + 600 283.57627 -3159.8617 -2738.0635 471.28045 11950.68 + 610 279.85172 -3157.4557 -2741.1975 530.72699 11950.722 + 620 283.40879 -3160.5911 -2739.042 455.28104 11950.775 + 630 292.53718 -3166.3125 -2731.1856 296.63465 11950.838 + 640 302.81112 -3173.3096 -2722.901 113.80844 11950.907 + 650 309.83321 -3179.3684 -2718.515 -26.499431 11950.978 + 660 312.1283 -3182.7335 -2718.4663 -89.363745 11951.049 + 670 311.16363 -3181.867 -2719.0347 -69.370989 11951.118 + 680 308.51041 -3180.6869 -2721.801 -25.972987 11951.186 + 690 304.64393 -3176.8751 -2723.7403 56.592367 11951.254 + 700 300.24456 -3175.4797 -2728.8887 112.34442 11951.323 + 710 296.35785 -3172.9705 -2732.1607 168.18009 11951.394 + 720 293.78145 -3172.1065 -2735.1289 182.81082 11951.468 + 730 293.25707 -3170.8715 -2734.6738 171.04236 11951.547 + 740 295.33219 -3172.9109 -2733.6266 91.351362 11951.629 + 750 299.69136 -3175.2574 -2729.4892 -16.266404 11951.713 + 760 305.2281 -3177.9836 -2723.9799 -137.30615 11951.796 + 770 310.59309 -3182.7053 -2720.7216 -272.72961 11951.877 + 780 314.65573 -3183.4212 -2715.3947 -341.231 11951.952 + 790 316.48606 -3185.44 -2714.691 -388.53602 11952.02 + 800 315.15897 -3186.846 -2718.0709 -384.28316 11952.08 + 810 310.43559 -3183.6648 -2721.9154 -282.61999 11952.133 + 820 303.22265 -3178.464 -2727.4433 -121.47565 11952.179 + 830 295.36843 -3175.4771 -2736.1389 33.066504 11952.223 + 840 288.69698 -3169.5813 -2740.1664 216.10697 11952.268 + 850 283.82649 -3165.7822 -2743.6118 359.56896 11952.317 + 860 280.04102 -3162.8228 -2746.283 475.61942 11952.374 + 870 277.10059 -3159.6212 -2747.4551 572.5432 11952.441 + 880 275.76549 -3158.2545 -2748.0743 616.43304 11952.52 + 890 276.82327 -3158.9703 -2747.2166 596.08147 11952.612 + 900 280.72135 -3162.0637 -2744.5119 506.33695 11952.716 + 910 287.1035 -3167.4388 -2740.3941 356.68688 11952.831 + 920 294.28041 -3171.6218 -2733.902 206.06394 11952.953 + 930 300.36009 -3173.9046 -2727.1418 88.047911 11953.08 + 940 303.86761 -3175.5599 -2723.5798 7.6846808 11953.209 + 950 304.42957 -3176.0831 -2723.2672 -25.15496 11953.339 + 960 303.13982 -3176.0534 -2725.1559 -28.715178 11953.467 + 970 302.30166 -3176.9758 -2727.325 -43.264668 11953.596 + 980 303.93331 -3178.9891 -2726.9114 -88.434034 11953.723 + 990 307.36223 -3180.7316 -2723.5535 -145.46208 11953.849 + 1000 310.09574 -3181.101 -2719.8571 -180.39125 11953.972 +Loop time of 0.203733 on 4 procs for 1000 steps with 500 atoms + +Performance: 424.084 ns/day, 0.057 hours/ns, 4908.379 timesteps/s +84.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.09278 | 0.097682 | 0.10458 | 1.4 | 47.95 +Bond | 8.1e-05 | 0.00010075 | 0.000116 | 0.1 | 0.05 +Neigh | 0.001528 | 0.001553 | 0.00159 | 0.1 | 0.76 +Comm | 0.03798 | 0.045863 | 0.050976 | 2.4 | 22.51 +Output | 0.001655 | 0.0066915 | 0.021705 | 10.6 | 3.28 +Modify | 0.033916 | 0.047091 | 0.053775 | 3.7 | 23.11 +Other | | 0.004751 | | | 2.33 + +Nlocal: 125 ave 127 max 123 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Nghost: 870.5 ave 882 max 862 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Neighs: 3691.25 ave 3807 max 3563 min +Histogram: 1 0 0 0 1 0 1 0 0 1 + +Total # of neighbors = 14765 +Ave neighs/atom = 29.53 +Ave special neighs/atom = 0 +Neighbor list builds = 5 +Dangerous builds = 0 + +#write_data lj-out.data +Total wall time: 0:00:00