diff --git a/examples/USER/misc/grem/lj-single/in.gREM-npt b/examples/USER/misc/grem/lj-single/in.gREM-npt index 1fc02d5f9b..685170638b 100644 --- a/examples/USER/misc/grem/lj-single/in.gREM-npt +++ b/examples/USER/misc/grem/lj-single/in.gREM-npt @@ -13,8 +13,8 @@ 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 fxnvt +fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 +fix fxgREM all grem 400 -.01 -30000 fxnpt thermo_modify press fxgREM_press run 1000 diff --git a/examples/USER/misc/grem/lj-temper/.gitignore b/examples/USER/misc/grem/lj-temper/.gitignore index b9d170e84f..f1c803002c 100644 --- a/examples/USER/misc/grem/lj-temper/.gitignore +++ b/examples/USER/misc/grem/lj-temper/.gitignore @@ -1,2 +1,3 @@ /run.sh /screen.* +/log.lammps.* diff --git a/examples/USER/misc/grem/lj-temper/0/lj.data b/examples/USER/misc/grem/lj-temper/0/lj.data new 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+ 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 + +#dump dump all xyz 1000 ${rep}/dump.xyz + +thermo 10 +thermo_style custom step temp pe etotal press vol +timestep 1.0 + +fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 +fix fxnpt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0 +fix fxnpt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0 +fix fxnpt all npt temp 300 300 1000.0 iso 0 ${press} 10000.0 +fix fxnpt all npt temp 300 300 1000.0 iso 0 0 10000.0 +fix fxgREM all grem ${lambda} -.03 -30000 fxnpt +fix fxgREM all grem 900 -.03 -30000 fxnpt +thermo_modify press fxgREM_press + +grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +grem 10000 100 900 fxgREM fxnpt 10294 98392 +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 = 5.34332 Mbytes +Step Temp PotEng TotEng Press Volume + 0 299.42262 -3416.9 -2971.5315 134.01052 11328.967 + 10 305.01315 -3419.0863 -2965.4023 52.103984 11328.968 + 20 309.92197 -3421.585 -2960.5996 -26.370593 11328.97 + 30 311.99962 -3423.9618 -2959.886 -76.248163 11328.972 + 40 310.18839 -3423.1727 -2961.791 -52.274449 11328.972 + 50 305.15121 -3421.0067 -2967.1174 16.259045 11328.972 + 60 299.39836 -3419.7932 -2974.4609 80.723613 11328.972 + 70 295.2947 -3418.3682 -2979.1397 134.53808 11328.974 + 80 293.51832 -3416.8126 -2980.2263 170.69406 11328.978 + 90 293.4313 -3417.1659 -2980.7091 170.93297 11328.985 + 100 294.63941 -3417.2566 -2979.0028 164.62038 11328.996 + 110 297.25348 -3418.8518 -2976.7098 131.78524 11329.01 + 120 300.50388 -3420.1147 -2973.138 98.057487 11329.026 + 130 302.95328 -3421.3632 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1 0 0 0 0 0 1 +Nghost: 899 ave 903 max 893 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Neighs: 3735.75 ave 3944 max 3604 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 14943 +Ave neighs/atom = 29.886 +Ave special neighs/atom = 0 +Neighbor list builds = 25 +Dangerous builds = 0 + +#write_data ${rep}/lj-out.data +Total wall time: 0:00:01 diff --git a/examples/USER/misc/grem/lj-temper/1/lj.data b/examples/USER/misc/grem/lj-temper/1/lj.data new file mode 100644 index 0000000000..0eabc5256a --- /dev/null +++ b/examples/USER/misc/grem/lj-temper/1/lj.data @@ -0,0 +1,1022 @@ +LAMMPS data file via write_data, version 9 Nov 2016, timestep = 100000 + +500 atoms +1 atom types + +1.2618102269765483e+00 2.3738189773016579e+01 xlo xhi +1.2618102269765483e+00 2.3738189773016579e+01 ylo yhi +1.2618102269765483e+00 2.3738189773016579e+01 zlo zhi + +Masses + +1 62.5 + +Pair Coeffs # lj/cut + +1 1.1 2.8 + +Atoms # full + +412 0 1 0.0000000000000000e+00 2.7277648185994146e+00 2.8751953420989818e+00 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-1.5910007331516743e-03 -3.5525150306235415e-04 2.5179275359188628e-03 diff --git a/examples/USER/misc/grem/lj-temper/1/log.lammps.1 b/examples/USER/misc/grem/lj-temper/1/log.lammps.1 new file mode 100644 index 0000000000..3745289edc --- /dev/null +++ b/examples/USER/misc/grem/lj-temper/1/log.lammps.1 @@ -0,0 +1,1072 @@ + +read_data ${rep}/lj.data +read_data 1/lj.data + orthogonal box = (1.26181 1.26181 1.26181) to (23.7382 23.7382 23.7382) + 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 + +#dump dump all xyz 1000 ${rep}/dump.xyz + +thermo 10 +thermo_style custom step temp pe etotal press vol +timestep 1.0 + +fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 +fix fxnpt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0 +fix fxnpt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0 +fix fxnpt all npt temp 300 300 1000.0 iso 0 ${press} 10000.0 +fix fxnpt all npt temp 300 300 1000.0 iso 0 0 10000.0 +fix fxgREM all grem ${lambda} -.03 -30000 fxnpt +fix fxgREM all grem 910 -.03 -30000 fxnpt +thermo_modify press fxgREM_press + +grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +grem 10000 100 910 fxgREM fxnpt 10294 98392 +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 = 5.34378 Mbytes +Step Temp PotEng TotEng Press Volume + 0 288.55656 -3406.7669 -2977.5609 178.123 11354.789 + 10 288.31142 -3406.6287 -2977.7873 169.48583 11354.791 + 20 289.8223 -3406.6801 -2975.5914 143.0151 11354.796 + 30 291.70551 -3406.9361 -2973.0463 110.8113 11354.804 + 40 292.3991 -3406.3961 -2971.4746 97.5904 11354.814 + 50 292.5823 -3407.0192 -2971.8253 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336.28778 11363.609 + 9710 291.35734 -3398.2508 -2964.8788 358.2847 11363.779 + 9720 290.13241 -3397.7035 -2966.1535 355.87876 11363.955 + 9730 289.35202 -3398.4541 -2968.0649 335.03123 11364.138 + 9740 288.78894 -3397.3536 -2967.802 341.41517 11364.328 + 9750 287.98679 -3397.4336 -2969.0751 347.05028 11364.525 + 9760 286.7553 -3397.1413 -2970.6145 367.9165 11364.729 + 9770 286.04737 -3398.9777 -2973.504 360.69524 11364.939 + 9780 287.39796 -3399.7208 -2972.2381 343.45556 11365.157 + 9790 291.67233 -3401.6928 -2967.8523 275.96546 11365.382 + 9800 299.05183 -3405.7865 -2960.9695 148.73815 11365.613 + 9810 307.63945 -3409.6335 -2952.0431 11.646504 11365.846 + 9820 313.32739 -3412.5294 -2946.4787 -88.02399 11366.081 + 9830 313.16789 -3413.2213 -2947.4078 -107.56963 11366.314 + 9840 307.9374 -3409.5106 -2951.4771 -26.470847 11366.546 + 9850 300.6126 -3405.9559 -2958.8175 75.601163 11366.778 + 9860 293.98572 -3402.5305 -2965.249 171.01327 11367.011 + 9870 289.98876 -3400.041 -2968.7047 228.68332 11367.248 + 9880 289.67201 -3400.2537 -2969.3885 217.72009 11367.49 + 9890 292.32131 -3402.2475 -2967.4417 157.83096 11367.736 + 9900 295.71802 -3405.31 -2965.4519 79.546743 11367.985 + 9910 298.17854 -3406.6692 -2963.1512 33.511268 11368.237 + 9920 298.95093 -3407.2221 -2962.5553 17.14459 11368.489 + 9930 298.0262 -3408.0129 -2964.7215 16.634953 11368.742 + 9940 296.15845 -3405.7792 -2965.2659 58.590618 11368.996 + 9950 294.90055 -3404.0153 -2965.3731 88.402019 11369.252 + 9960 295.57797 -3404.2479 -2964.5981 78.900919 11369.509 + 9970 298.17283 -3404.496 -2960.9865 55.094375 11369.768 + 9980 301.10606 -3406.246 -2958.3735 11.982804 11370.029 + 9990 302.99758 -3406.8905 -2956.2045 -8.5709897 11370.291 + 10000 303.51476 -3407.5608 -2956.1057 -16.046832 11370.552 +Loop time of 1.26796 on 4 procs for 10000 steps with 500 atoms + +Performance: 681.407 ns/day, 0.035 hours/ns, 7886.658 timesteps/s +99.8% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.54324 | 0.56711 | 0.58607 | 2.2 | 44.73 +Bond | 0.00052476 | 0.00056565 | 0.00061226 | 0.1 | 0.04 +Neigh | 0.0058525 | 0.0060526 | 0.0063045 | 0.2 | 0.48 +Comm | 0.36833 | 0.39239 | 0.40941 | 2.6 | 30.95 +Output | 0.015769 | 0.015982 | 0.016294 | 0.2 | 1.26 +Modify | 0.23263 | 0.2388 | 0.24606 | 1.2 | 18.83 +Other | | 0.04707 | | | 3.71 + +Nlocal: 125 ave 130 max 121 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Nghost: 899.5 ave 910 max 889 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 3741.75 ave 3900 max 3608 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 14967 +Ave neighs/atom = 29.934 +Ave special neighs/atom = 0 +Neighbor list builds = 26 +Dangerous builds = 0 + +#write_data ${rep}/lj-out.data +Total wall time: 0:00:01 diff --git a/examples/USER/misc/grem/lj-temper/2/lj.data b/examples/USER/misc/grem/lj-temper/2/lj.data new file mode 100644 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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 + +#dump dump all xyz 1000 ${rep}/dump.xyz + +thermo 10 +thermo_style custom step temp pe etotal press vol +timestep 1.0 + +fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 +fix fxnpt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0 +fix fxnpt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0 +fix fxnpt all npt temp 300 300 1000.0 iso 0 ${press} 10000.0 +fix fxnpt all npt temp 300 300 1000.0 iso 0 0 10000.0 +fix fxgREM all grem ${lambda} -.03 -30000 fxnpt +fix fxgREM all grem 920 -.03 -30000 fxnpt +thermo_modify press fxgREM_press + +grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +grem 10000 100 920 fxgREM fxnpt 10294 98392 +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 = 5.34348 Mbytes +Step Temp PotEng TotEng Press Volume + 0 303.5147 -3379.1918 -2927.7367 939.06157 11374.376 + 10 302.01819 -3379.7359 -2930.5067 955.34812 11374.385 + 20 299.66358 -3378.5808 -2932.854 998.03963 11374.412 + 30 297.90005 -3376.5984 -2933.4946 1044.5312 11374.459 + 40 297.80982 -3376.2818 -2933.3122 1054.8591 11374.525 + 50 299.23154 -3376.6121 -2931.5279 1041.3766 11374.611 + 60 302.03518 -3378.9567 -2929.7023 989.46264 11374.717 + 70 306.89734 -3382.1482 -2925.6616 909.21372 11374.842 + 80 312.96036 -3387.2525 -2921.7477 798.74753 11374.984 + 90 317.17373 -3389.1395 -2917.3676 741.54767 11375.141 + 100 318.12855 -3389.1972 -2916.0051 732.24211 11375.313 + 110 317.40874 -3387.8509 -2915.7295 752.10626 11375.498 + 120 317.26883 -3388.0404 -2916.1271 747.01078 11375.698 + 130 318.44405 -3388.8957 -2915.2343 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-3385.131 -2918.7641 464.40873 11391.686 + 490 312.7438 -3385.3737 -2920.191 442.86257 11392.356 + 500 309.36576 -3382.7455 -2922.5874 478.65718 11393.035 + 510 306.02972 -3381.4592 -2926.2632 503.73832 11393.723 + 520 304.91443 -3380.8562 -2927.3191 503.69667 11394.421 + 530 306.90624 -3381.6004 -2925.1006 461.88876 11395.128 + 540 310.95566 -3383.453 -2920.93 389.09174 11395.845 + 550 314.97025 -3386.2079 -2917.7136 305.58596 11396.569 + 560 317.27856 -3386.2296 -2914.3018 271.64243 11397.299 + 570 316.65742 -3386.3265 -2915.3226 265.5502 11398.034 + 580 313.57724 -3385.2042 -2918.7818 296.4929 11398.775 + 590 310.76616 -3383.592 -2921.3508 332.13482 11399.521 + 600 310.56557 -3382.7619 -2920.8192 337.42905 11400.274 + 610 312.25189 -3384.1259 -2919.6749 301.12723 11401.034 + 620 313.24348 -3384.0218 -2918.0959 287.28351 11401.799 + 630 311.62555 -3383.6639 -2920.1445 300.88185 11402.57 + 640 306.89182 -3380.3762 -2923.8979 376.45557 11403.347 + 650 300.52127 -3376.7659 -2929.7633 469.88722 11404.132 + 660 295.39559 -3374.6961 -2935.3176 534.41022 11404.925 + 670 293.59119 -3373.5724 -2936.8778 557.79376 11405.729 + 680 295.36949 -3374.8633 -2935.5236 520.47729 11406.543 + 690 299.69654 -3378.0857 -2932.3098 439.24953 11407.368 + 700 304.59438 -3382.4412 -2929.3802 343.41809 11408.201 + 710 307.96318 -3385.2225 -2927.1506 284.402 11409.041 + 720 308.35357 -3385.4211 -2926.7686 286.21174 11409.886 + 730 305.33918 -3382.9107 -2928.7418 350.49893 11410.738 + 740 300.03501 -3380.2078 -2933.9285 432.74134 11411.596 + 750 295.12581 -3377.7448 -2938.7676 498.71123 11412.463 + 760 293.47318 -3377.2413 -2940.7222 500.40178 11413.339 + 770 296.15733 -3378.6892 -2938.1776 430.22536 11414.225 + 780 301.50769 -3381.2166 -2932.7467 318.64474 11415.119 + 790 306.13175 -3383.3122 -2927.9645 219.00268 11416.02 + 800 307.37357 -3384.554 -2927.3591 165.57164 11416.925 + 810 304.85262 -3381.8199 -2928.3748 199.62236 11417.834 + 820 300.60164 -3377.5193 -2930.3971 273.18602 11418.746 + 830 297.77967 -3376.0544 -2933.1297 303.65329 11419.664 + 840 298.49364 -3377.374 -2933.3873 268.86417 11420.588 + 850 302.57668 -3380.4586 -2930.3987 179.21637 11421.517 + 860 308.14872 -3383.9175 -2925.5696 66.802979 11422.449 + 870 313.06449 -3385.9345 -2920.2748 -27.644002 11423.383 + 880 316.30535 -3390.2339 -2919.7537 -134.25313 11424.317 + 890 317.74593 -3390.8186 -2918.1956 -177.66609 11425.248 + 900 316.86746 -3390.4013 -2919.085 -181.01119 11426.176 + 910 312.83916 -3387.691 -2922.3665 -122.44293 11427.101 + 920 306.04955 -3384.2412 -2929.0157 -26.251061 11428.024 + 930 298.70537 -3380.0665 -2935.7648 85.194278 11428.946 + 940 293.16469 -3374.8762 -2938.8159 191.47072 11429.87 + 950 290.52469 -3375.1154 -2942.9819 203.84747 11430.798 + 960 291.09669 -3375.5747 -2942.5904 178.59821 11431.73 + 970 293.99694 -3377.4311 -2940.1329 112.43402 11432.665 + 980 297.31974 -3380.071 -2937.8304 32.375746 11433.603 + 990 299.27867 -3382.2872 -2937.1329 -28.673784 11434.542 + 1000 299.18538 -3381.9504 -2936.9349 -39.701634 11435.48 + 1010 298.23484 -3381.0978 -2937.4961 -33.404095 11436.418 + 1020 298.25068 -3381.2242 -2937.5989 -43.442228 11437.355 + 1030 300.04566 -3381.6325 -2935.3373 -71.253925 11438.291 + 1040 303.03618 -3383.1573 -2932.4139 -123.1949 11439.227 + 1050 305.62588 -3385.6285 -2931.0332 -184.60439 11440.16 + 1060 306.07572 -3385.2324 -2929.968 -198.95981 11441.09 + 1070 304.58306 -3384.4562 -2931.412 -196.21389 11442.016 + 1080 303.06947 -3384.0606 -2933.2678 -198.57704 11442.939 + 1090 302.02905 -3383.296 -2934.0506 -197.95326 11443.858 + 1100 300.12698 -3382.5392 -2936.1231 -186.50374 11444.773 + 1110 297.09858 -3380.7073 -2938.7957 -150.78343 11445.685 + 1120 294.34115 -3379.1724 -2941.3623 -122.02811 11446.594 + 1130 293.53424 -3378.5476 -2941.9377 -123.07716 11447.501 + 1140 294.65948 -3379.0854 -2940.8018 -157.77335 11448.406 + 1150 296.41713 -3379.7404 -2938.8424 -203.59962 11449.308 + 1160 297.79086 -3381.3482 -2938.4069 -259.83749 11450.206 + 1170 298.3438 -3381.0176 -2937.2538 -285.02956 11451.1 + 1180 297.93842 -3380.9013 -2937.7405 -299.60577 11451.988 + 1190 297.07582 -3381.4271 -2939.5494 -313.37642 11452.871 + 1200 296.14975 -3382.3095 -2941.8092 -328.47519 11453.747 + 1210 294.6538 -3380.4823 -2942.2071 -307.74563 11454.618 + 1220 292.18812 -3379.3884 -2944.7807 -288.80549 11455.483 + 1230 289.29587 -3378.0359 -2947.7302 -265.02817 11456.343 + 1240 287.36784 -3376.9988 -2949.5609 -253.90577 11457.197 + 1250 287.9862 -3378.15 -2949.7924 -288.61773 11458.047 + 1260 290.67163 -3379.6236 -2947.2715 -343.01375 11458.891 + 1270 293.05086 -3381.7057 -2945.8148 -398.8239 11459.729 + 1280 293.3269 -3382.6504 -2946.3489 -421.98111 11460.559 + 1290 291.94616 -3381.2819 -2947.0341 -404.2175 11461.381 + 1300 290.48513 -3379.3388 -2947.2642 -379.01155 11462.196 + 1310 289.5049 -3379.3947 -2948.7781 -380.76243 11463.004 + 1320 288.29266 -3377.7319 -2948.9185 -361.06431 11463.804 + 1330 286.50603 -3376.906 -2950.75 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+Nlocal: 125 ave 128 max 123 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Nghost: 892.5 ave 902 max 886 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Neighs: 3707.5 ave 3793 max 3636 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 14830 +Ave neighs/atom = 29.66 +Ave special neighs/atom = 0 +Neighbor list builds = 22 +Dangerous builds = 0 + +#write_data ${rep}/lj-out.data +Total wall time: 0:00:01 diff --git a/examples/USER/misc/grem/lj-temper/3/lj.data b/examples/USER/misc/grem/lj-temper/3/lj.data new file mode 100644 index 0000000000..e119a29fa1 --- /dev/null +++ b/examples/USER/misc/grem/lj-temper/3/lj.data @@ -0,0 +1,1022 @@ +LAMMPS data file via write_data, version 9 Nov 2016, timestep = 100000 + +500 atoms +1 atom types + +1.2179817713965573e+00 2.3782018228597583e+01 xlo xhi +1.2179817713965573e+00 2.3782018228597583e+01 ylo yhi +1.2179817713965573e+00 2.3782018228597583e+01 zlo zhi + +Masses + +1 62.5 + +Pair Coeffs # lj/cut + +1 1.1 2.8 + +Atoms # full + +412 0 1 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1.3271819185999404e-03 -1.7497298715848438e-03 +69 2.7153337473280673e-05 1.1120532817462145e-03 1.5625385877500973e-03 diff --git a/examples/USER/misc/grem/lj-temper/3/log.lammps.3 b/examples/USER/misc/grem/lj-temper/3/log.lammps.3 new file mode 100644 index 0000000000..34a51ea7f6 --- /dev/null +++ b/examples/USER/misc/grem/lj-temper/3/log.lammps.3 @@ -0,0 +1,1072 @@ + +read_data ${rep}/lj.data +read_data 3/lj.data + orthogonal box = (1.21798 1.21798 1.21798) to (23.782 23.782 23.782) + 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 + +#dump dump all xyz 1000 ${rep}/dump.xyz + +thermo 10 +thermo_style custom step temp pe etotal press vol +timestep 1.0 + +fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 +fix fxnpt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0 +fix fxnpt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0 +fix fxnpt all npt temp 300 300 1000.0 iso 0 ${press} 10000.0 +fix fxnpt all npt temp 300 300 1000.0 iso 0 0 10000.0 +fix fxgREM all grem ${lambda} -.03 -30000 fxnpt +fix fxgREM all grem 930 -.03 -30000 fxnpt +thermo_modify press fxgREM_press + +grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +grem 10000 100 930 fxgREM fxnpt 10294 98392 +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 = 5.34329 Mbytes +Step Temp PotEng TotEng Press Volume + 0 290.839 -3356.3647 -2923.7637 13.376266 11488.157 + 10 298.49016 -3362.2456 -2918.2641 -139.01604 11488.157 + 20 305.83037 -3365.5642 -2910.6647 -254.45224 11488.154 + 30 310.23182 -3368.6884 -2907.2421 -332.60751 11488.147 + 40 310.27284 -3368.3232 -2906.8159 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+99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.54216 | 0.56649 | 0.58512 | 2.2 | 44.68 +Bond | 0.00054264 | 0.00055677 | 0.00057769 | 0.1 | 0.04 +Neigh | 0.0069451 | 0.0071718 | 0.007571 | 0.3 | 0.57 +Comm | 0.3303 | 0.35426 | 0.3731 | 2.8 | 27.94 +Output | 0.015469 | 0.015609 | 0.015766 | 0.1 | 1.23 +Modify | 0.22391 | 0.23088 | 0.23584 | 1.1 | 18.21 +Other | | 0.09299 | | | 7.33 + +Nlocal: 125 ave 128 max 122 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 895.75 ave 901 max 889 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Neighs: 3711 ave 3786 max 3601 min +Histogram: 1 0 0 0 1 0 0 0 0 2 + +Total # of neighbors = 14844 +Ave neighs/atom = 29.688 +Ave special neighs/atom = 0 +Neighbor list builds = 31 +Dangerous builds = 0 + +#write_data ${rep}/lj-out.data +Total wall time: 0:00:01 diff --git a/examples/USER/misc/grem/lj-temper/in.gREM-temper b/examples/USER/misc/grem/lj-temper/in.gREM-temper index 9e1e2f4872..874dce039e 100644 --- a/examples/USER/misc/grem/lj-temper/in.gREM-temper +++ b/examples/USER/misc/grem/lj-temper/in.gREM-temper @@ -1,7 +1,7 @@ # LJ particles -variable lambda world 400 405 410 415 +variable lambda world 900 910 920 930 variable rep world 0 1 2 3 -#variable walker world 1 0 2 3 +#variable walker world 0 1 3 2 variable T0 equal 300.0 variable press equal 0.0 @@ -10,17 +10,22 @@ units real atom_style full pair_style lj/cut 5.0 -read_data "lj.data" +# LJ particles +print "This is replica: ${rep}" +log ${rep}/log.lammps.${rep} + +read_data ${rep}/lj.data + +#dump dump all xyz 1000 ${rep}/dump.xyz thermo 10 thermo_style custom step temp pe etotal press vol - timestep 1.0 fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 -fix fxgREM all grem ${lambda} -.01 -30000 fxnpt +fix fxgREM all grem ${lambda} -.03 -30000 fxnpt thermo_modify press fxgREM_press -grem 5000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} -#write_data lj-out.data +#write_data ${rep}/lj-out.data diff --git a/examples/USER/misc/grem/lj-temper/lj.data b/examples/USER/misc/grem/lj-temper/lj.data deleted file mode 100644 index 19804a122f..0000000000 --- a/examples/USER/misc/grem/lj-temper/lj.data +++ /dev/null @@ -1,1022 +0,0 @@ -LAMMPS data file via write_data, version 5 Nov 2016, timestep = 10000 - -500 atoms -1 atom types - -1.0687419820172011e+00 2.3931258017983296e+01 xlo xhi -1.0687419820172011e+00 2.3931258017983296e+01 ylo yhi -1.0687419820172011e+00 2.3931258017983296e+01 zlo zhi - -Masses - -1 62.5 - -Pair Coeffs # lj/cut - -1 1.1 2.8 - -Atoms # full - -412 0 1 0.0000000000000000e+00 4.4809456658533886e+00 2.8421516617731473e+00 1.2368989589374935e+00 0 0 1 -82 0 1 0.0000000000000000e+00 2.4282887518669538e+00 1.0789105232915170e+00 3.7708892161240906e+00 0 1 0 -19 0 1 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b/examples/USER/misc/grem/lj-temper/log.lammps.0 deleted file mode 100644 index 92b901cab0..0000000000 --- a/examples/USER/misc/grem/lj-temper/log.lammps.0 +++ /dev/null @@ -1,583 +0,0 @@ -LAMMPS (9 Nov 2016) -Processor partition = 0 -# LJ particles -variable lambda world 400 405 410 415 -variable rep world 0 1 2 3 -#variable walker world 1 0 2 3 - -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 fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 -fix fxnpt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0 -fix fxnpt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0 -fix fxnpt all npt temp 300 300 1000.0 iso 0 ${press} 10000.0 -fix fxnpt all npt temp 300 300 1000.0 iso 0 0 10000.0 -fix fxgREM all grem ${lambda} -.01 -30000 fxnpt -fix fxgREM all grem 400 -.01 -30000 fxnpt -thermo_modify press fxgREM_press - -grem 5000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} -grem 5000 100 400 fxgREM fxnpt 10294 98392 -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 - 410 288.09827 -3165.0462 -2736.5219 288.73219 11950.154 - 420 288.39894 -3167.506 -2738.5345 257.02659 11950.179 - 430 292.44842 -3170.3988 -2735.404 183.32415 11950.21 - 440 296.41903 -3172.5819 -2731.681 119.04878 11950.245 - 450 297.42556 -3172.6229 -2730.2249 110.32185 11950.282 - 460 295.21265 -3170.3483 -2731.2419 161.45782 11950.322 - 470 292.47314 -3168.7682 -2733.7366 214.63619 11950.365 - 480 292.27285 -3168.6447 -2733.911 229.77842 11950.413 - 490 295.93672 -3171.0089 -2730.8254 179.87611 11950.465 - 500 302.21964 -3175.6738 -2726.145 77.320406 11950.521 - 510 308.54629 -3179.5673 -2720.6281 -47.366713 11950.578 - 520 312.01308 -3181.4533 -2717.3575 -99.871864 11950.635 - 530 311.7909 -3182.3734 -2718.6081 -110.61989 11950.69 - 540 309.69086 -3179.6991 -2719.0574 -64.786636 11950.742 - 550 308.61394 -3179.2755 -2720.2356 -49.497159 11950.793 - 560 309.24282 -3177.7344 -2717.7592 -29.06707 11950.843 - 570 308.54187 -3176.6384 -2717.7057 5.2462375 11950.893 - 580 303.45834 -3173.8643 -2722.493 100.76596 11950.943 - 590 294.26292 -3166.8272 -2729.1334 278.24879 11950.996 - 600 284.7829 -3160.7924 -2737.1994 441.46378 11951.054 - 610 279.66528 -3157.473 -2741.4921 525.40741 11951.121 - 620 281.84135 -3158.908 -2739.6903 482.49197 11951.199 - 630 290.32334 -3165.1191 -2733.2851 324.44044 11951.287 - 640 300.96633 -3172.2155 -2724.5509 136.70988 11951.382 - 650 308.97301 -3179.0417 -2719.4678 -21.970723 11951.48 - 660 312.18152 -3182.4699 -2718.1236 -94.902022 11951.578 - 670 311.69432 -3182.6936 -2719.0719 -92.195857 11951.674 - 680 309.2545 -3180.7243 -2720.7317 -42.192638 11951.768 - 690 305.48621 -3177.0999 -2722.7123 38.109043 11951.861 - 700 301.05395 -3174.7507 -2726.9557 106.17351 11951.955 - 710 296.6425 -3173.3653 -2732.132 187.04139 11952.052 - 720 292.55798 -3171.5372 -2736.3794 232.92497 11952.153 - 730 289.91084 -3169.2361 -2738.0157 259.34878 11952.258 - 740 289.91764 -3168.9977 -2737.7672 229.48347 11952.369 - 750 292.77303 -3171.2149 -2735.7372 139.76844 11952.485 - 760 297.68367 -3173.6402 -2730.8583 27.815102 11952.603 - 770 303.19777 -3177.6604 -2726.6767 -103.75586 11952.723 - 780 307.93216 -3180.7583 -2722.7325 -209.65467 11952.84 - 790 310.76421 -3181.7763 -2719.5381 -261.20492 11952.953 - 800 310.63887 -3183.8182 -2721.7664 -280.50085 11953.061 - 810 306.99261 -3181.2342 -2724.6059 -199.74738 11953.163 - 820 300.34358 -3176.7466 -2730.0083 -54.943971 11953.261 - 830 292.38181 -3173.4771 -2738.5813 101.9182 11953.358 - 840 285.06556 -3167.2231 -2743.2097 294.52217 11953.458 - 850 279.60561 -3163.6758 -2747.7836 442.70856 11953.563 - 860 275.68302 -3160.2469 -2750.1893 570.38012 11953.678 - 870 272.55958 -3156.0426 -2750.6308 687.13537 11953.804 - 880 270.55307 -3153.7748 -2751.3476 755.67364 11953.946 - 890 270.48151 -3154.2589 -2751.9382 756.91745 11954.103 - 900 272.88003 -3155.6271 -2749.7387 706.31567 11954.275 - 910 277.94504 -3160.5083 -2747.0861 576.74515 11954.463 - 920 284.76717 -3165.7866 -2742.217 416.762 11954.663 - 930 291.45669 -3168.7375 -2735.2178 280.04569 11954.872 - 940 296.43697 -3170.7936 -2729.8661 174.25093 11955.086 - 950 298.69809 -3172.4539 -2728.1631 106.09201 11955.305 - 960 298.43187 -3172.5297 -2728.6349 86.85884 11955.526 - 970 297.12572 -3172.556 -2730.604 83.494565 11955.749 - 980 297.07542 -3174.6156 -2732.7385 49.658882 11955.974 - 990 299.50975 -3175.7339 -2730.2359 6.0669253 11956.199 - 1000 303.0793 -3176.7002 -2725.8927 -44.704399 11956.426 - 1010 305.2172 -3178.0123 -2724.0248 -85.3392 11956.651 - 1020 304.76861 -3177.7011 -2724.3809 -83.371269 11956.874 - 1030 302.72268 -3176.177 -2725.9 -50.597584 11957.096 - 1040 300.44254 -3174.362 -2727.4765 -11.425678 11957.317 - 1050 298.96723 -3173.2253 -2728.5342 11.641514 11957.538 - 1060 298.81282 -3173.3764 -2728.915 4.5079253 11957.759 - 1070 299.18608 -3174.6777 -2729.6611 -26.003691 11957.98 - 1080 299.29319 -3175.3996 -2730.2237 -53.131885 11958.201 - 1090 299.63061 -3174.4354 -2728.7576 -64.942874 11958.421 - 1100 300.35633 -3176.3665 -2729.6092 -110.316 11958.64 - 1110 300.90695 -3175.9428 -2728.3666 -124.41459 11958.856 - 1120 300.96627 -3176.7654 -2729.1009 -143.37723 11959.07 - 1130 300.83431 -3176.4031 -2728.9349 -141.51879 11959.281 - 1140 300.30707 -3175.3838 -2728.6998 -123.44934 11959.489 - 1150 298.99717 -3172.2524 -2727.5167 -70.637292 11959.694 - 1160 297.18299 -3168.6465 -2726.6093 -4.2528971 11959.899 - 1170 295.22567 -3168.4958 -2729.37 27.003366 11960.103 - 1180 293.41029 -3168.309 -2731.8835 57.440283 11960.307 - 1190 292.41387 -3168.1499 -2733.2064 79.016859 11960.514 - 1200 293.08599 -3167.28 -2731.3368 91.528319 11960.722 - 1210 295.26961 -3168.2229 -2729.0318 67.548828 11960.931 - 1220 297.59685 -3168.867 -2726.2143 43.516344 11961.143 - 1230 298.47173 -3170.1028 -2726.1487 26.029628 11961.355 - 1240 296.8965 -3169.5456 -2727.9346 51.28056 11961.569 - 1250 293.10091 -3166.8255 -2730.8601 123.20572 11961.783 - 1260 288.17135 -3164.1272 -2735.4942 205.71715 11962 - 1270 283.71613 -3161.3549 -2739.3487 285.3574 11962.222 - 1280 280.26348 -3159.1296 -2742.2589 346.37442 11962.449 - 1290 277.97437 -3157.9536 -2744.4878 378.34077 11962.684 - 1300 277.72177 -3158.1535 -2745.0635 366.53439 11962.927 - 1310 281.19795 -3162.5869 -2744.3263 263.42264 11963.178 - 1320 289.34082 -3170.3093 -2739.9367 75.047754 11963.434 - 1330 300.20775 -3175.8021 -2729.2659 -114.57935 11963.692 - 1340 309.45011 -3181.9038 -2721.6202 -292.48279 11963.948 - 1350 313.4937 -3184.3443 -2718.0462 -374.67466 11964.197 - 1360 311.63332 -3183.3059 -2719.7749 -352.92624 11964.439 - 1370 305.40475 -3177.2028 -2722.9364 -224.55427 11964.674 - 1380 297.8551 -3170.7344 -2727.6975 -75.998893 11964.905 - 1390 292.78087 -3168.0489 -2732.5595 4.5668859 11965.134 - 1400 292.46682 -3168.8542 -2733.8319 -4.0234885 11965.363 - 1410 295.95696 -3169.6073 -2729.3938 -54.335794 11965.592 - 1420 300.10339 -3172.5137 -2726.1326 -137.39149 11965.819 - 1430 301.57168 -3173.8657 -2725.3007 -174.4038 11966.044 - 1440 298.7411 -3172.1665 -2727.8117 -130.56988 11966.266 - 1450 292.83246 -3167.2001 -2731.634 -15.053448 11966.485 - 1460 286.89893 -3163.267 -2736.5266 93.055107 11966.704 - 1470 283.892 -3161.1883 -2738.9205 151.64693 11966.925 - 1480 285.70627 -3161.8445 -2736.8781 132.32222 11967.149 - 1490 291.61776 -3167.2494 -2733.49 18.652171 11967.376 - 1500 298.82629 -3172.6104 -2728.129 -110.32079 11967.604 - 1510 304.74121 -3175.2492 -2721.9697 -197.72403 11967.83 - 1520 308.15026 -3177.3697 -2719.0195 -256.0438 11968.051 - 1530 309.75424 -3181.0296 -2720.2936 -312.46175 11968.268 - 1540 310.4805 -3180.5452 -2718.729 -313.51048 11968.478 - 1550 310.34161 -3179.4738 -2717.8642 -298.12922 11968.682 - 1560 308.45347 -3181.4235 -2722.6223 -298.08532 11968.879 - 1570 304.21758 -3177.4452 -2724.9446 -208.15555 11969.071 - 1580 297.97795 -3173.2914 -2730.0718 -94.339841 11969.258 - 1590 291.61299 -3169.7108 -2735.9586 16.822161 11969.444 - 1600 287.06539 -3166.4405 -2739.4525 108.89327 11969.629 - 1610 283.69326 -3163.8843 -2741.9121 207.05025 11969.818 - 1620 280.67366 -3163.2791 -2745.7983 246.67299 11970.011 - 1630 279.33963 -3160.9612 -2745.4646 280.2696 11970.209 - 1640 281.2411 -3163.4091 -2745.0843 221.04273 11970.413 - 1650 286.80659 -3166.5872 -2739.9841 111.18269 11970.621 - 1660 294.7532 -3169.5926 -2731.1695 -20.981741 11970.832 - 1670 301.96613 -3173.1319 -2723.9802 -146.83188 11971.043 - 1680 304.93014 -3173.9437 -2720.3832 -192.44684 11971.251 - 1690 302.18639 -3170.6123 -2721.1329 -125.54022 11971.455 - 1700 295.20298 -3166.0112 -2726.9191 7.3991923 11971.657 - 1710 287.35682 -3159.9421 -2732.5207 141.32935 11971.859 - 1720 282.46111 -3158.2508 -2738.1113 228.80562 11972.063 - 1730 281.54152 -3158.7262 -2739.9545 252.74063 11972.273 - 1740 283.4366 -3157.8147 -2736.2242 260.74675 11972.488 - 1750 286.24401 -3158.5687 -2732.8024 237.11242 11972.708 - 1760 288.87022 -3160.3788 -2730.7063 200.98313 11972.934 - 1770 290.74741 -3160.3616 -2727.8969 191.36933 11973.163 - 1780 291.51633 -3160.1183 -2726.5099 193.10294 11973.397 - 1790 291.87887 -3161.1746 -2727.0269 180.9888 11973.635 - 1800 293.126 -3161.3807 -2725.378 165.60527 11973.877 - 1810 295.74927 -3163.9614 -2724.0567 106.94883 11974.122 - 1820 299.19731 -3167.3607 -2722.3274 28.021726 11974.37 - 1830 302.65491 -3170.632 -2720.4558 -49.625883 11974.618 - 1840 305.20943 -3172.4987 -2718.5228 -99.928846 11974.865 - 1850 306.08831 -3171.5159 -2716.2327 -98.75798 11975.11 - 1860 305.07664 -3169.5157 -2715.7373 -64.605171 11975.354 - 1870 302.43919 -3166.1476 -2716.2922 3.8834278 11975.596 - 1880 298.52049 -3165.5959 -2721.5693 52.971712 11975.838 - 1890 294.48111 -3165.4852 -2727.4668 93.814765 11976.082 - 1900 292.11241 -3163.2201 -2728.725 134.51081 11976.328 - 1910 292.94196 -3164.1736 -2728.4446 100.13717 11976.577 - 1920 296.86993 -3166.9568 -2725.3853 7.5984128 11976.828 - 1930 302.07271 -3169.8107 -2720.5004 -103.41081 11977.079 - 1940 306.02591 -3172.7369 -2717.5466 -205.00711 11977.328 - 1950 306.94241 -3172.4166 -2715.863 -238.87709 11977.573 - 1960 304.69868 -3171.3994 -2718.1832 -228.58312 11977.814 - 1970 300.62656 -3166.6433 -2719.4841 -152.72698 11978.049 - 1980 296.71963 -3164.1046 -2722.7567 -96.894027 11978.282 - 1990 294.55675 -3163.5381 -2725.4073 -72.66868 11978.513 - 2000 293.86172 -3162.3881 -2725.2911 -51.29064 11978.742 - 2010 293.56969 -3162.8319 -2726.1692 -80.777964 11978.969 - 2020 293.48987 -3162.6254 -2726.0814 -80.333988 11979.196 - 2030 294.02748 -3163.6096 -2726.266 -100.54017 11979.42 - 2040 295.89767 -3164.4076 -2724.2823 -131.62486 11979.643 - 2050 299.39902 -3167.1875 -2721.8542 -197.78346 11979.862 - 2060 304.32805 -3169.715 -2717.0501 -269.03798 11980.078 - 2070 309.62259 -3171.6865 -2711.1464 -329.93483 11980.289 - 2080 313.32984 -3172.2249 -2706.1705 -353.62345 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12002.553 - 4950 294.63927 -3166.7958 -2728.5422 -230.80232 12002.239 - 4960 298.66352 -3171.5701 -2727.3308 -334.59643 12001.92 - 4970 301.12321 -3171.2457 -2723.3478 -368.09662 12001.594 - 4980 300.70746 -3172.3288 -2725.0492 -393.01029 12001.259 - 4990 298.88151 -3170.5167 -2725.9531 -375.09192 12000.917 - 5000 298.2112 -3172.2171 -2728.6505 -408.05702 12000.567 -Loop time of 1.61522 on 1 procs for 5000 steps with 500 atoms - -Performance: 267.455 ns/day, 0.090 hours/ns, 3095.550 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 | 1.3038 | 1.3038 | 1.3038 | 0.0 | 80.72 -Bond | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.02 -Neigh | 0.023943 | 0.023943 | 0.023943 | 0.0 | 1.48 -Comm | 0.046373 | 0.046373 | 0.046373 | 0.0 | 2.87 -Output | 0.0046856 | 0.0046856 | 0.0046856 | 0.0 | 0.29 -Modify | 0.17719 | 0.17719 | 0.17719 | 0.0 | 10.97 -Other | | 0.05886 | | | 3.64 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1623 ave 1623 max 1623 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 14680 ave 14680 max 14680 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14680 -Ave neighs/atom = 29.36 -Ave special neighs/atom = 0 -Neighbor list builds = 24 -Dangerous builds = 0 - -#write_data lj-out.data -Total wall time: 0:00:01 diff --git a/examples/USER/misc/grem/lj-temper/log.lammps.1 b/examples/USER/misc/grem/lj-temper/log.lammps.1 deleted file mode 100644 index 63a400895f..0000000000 --- a/examples/USER/misc/grem/lj-temper/log.lammps.1 +++ /dev/null @@ -1,583 +0,0 @@ -LAMMPS (9 Nov 2016) -Processor partition = 1 -# LJ particles -variable lambda world 400 405 410 415 -variable rep world 0 1 2 3 -#variable walker world 1 0 2 3 - -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 fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 -fix fxnpt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0 -fix fxnpt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0 -fix fxnpt all npt temp 300 300 1000.0 iso 0 ${press} 10000.0 -fix fxnpt all npt temp 300 300 1000.0 iso 0 0 10000.0 -fix fxgREM all grem ${lambda} -.01 -30000 fxnpt -fix fxgREM all grem 405 -.01 -30000 fxnpt -thermo_modify press fxgREM_press - -grem 5000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} -grem 5000 100 405 fxgREM fxnpt 10294 98392 -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 -62.752811 11950.115 - 10 311.60015 -3181.9139 -2718.4323 -166.02863 11950.114 - 20 313.01128 -3185.1111 -2719.5305 -202.7877 11950.109 - 30 308.99767 -3181.8671 -2722.2564 -111.05689 11950.101 - 40 301.56512 -3178.0135 -2729.4582 19.232605 11950.091 - 50 295.06596 -3173.2153 -2734.327 145.17688 11950.081 - 60 293.04619 -3169.8773 -2733.9933 205.39099 11950.074 - 70 295.22193 -3172.4059 -2733.2856 152.54896 11950.071 - 80 298.54613 -3174.0088 -2729.944 92.61457 11950.072 - 90 299.90877 -3175.1999 -2729.1084 51.916088 11950.074 - 100 298.5497 -3173.8838 -2729.8137 65.029852 11950.078 - 110 295.76941 -3172.5274 -2732.5928 95.989449 11950.084 - 120 293.40144 -3172.3694 -2735.957 115.82557 11950.091 - 130 292.6957 -3172.5506 -2737.188 121.97748 11950.101 - 140 293.97165 -3173.5479 -2736.2874 106.55407 11950.114 - 150 296.00672 -3175.1917 -2734.9042 83.669789 11950.129 - 160 296.27696 -3175.1121 -2734.4225 101.24246 11950.145 - 170 293.12943 -3170.8722 -2734.8644 197.37334 11950.165 - 180 287.76458 -3165.6552 -2737.6272 324.25863 11950.188 - 190 283.07046 -3161.286 -2740.2401 433.27631 11950.218 - 200 281.38125 -3161.1864 -2742.6531 462.38883 11950.257 - 210 283.38454 -3162.8001 -2741.2871 431.99315 11950.306 - 220 288.55857 -3167.0858 -2737.8768 337.74737 11950.364 - 230 295.70638 -3170.998 -2731.1572 229.38644 11950.429 - 240 302.47231 -3176.361 -2726.4564 113.35999 11950.499 - 250 306.11353 -3178.9477 -2723.6271 64.12825 11950.572 - 260 305.48635 -3178.3804 -2723.9926 97.730271 11950.646 - 270 301.39844 -3175.2004 -2726.893 199.16744 11950.723 - 280 295.85703 -3170.777 -2730.7121 329.36322 11950.803 - 290 291.09338 -3168.9804 -2736.0011 416.89905 11950.891 - 300 288.85328 -3166.3989 -2736.7515 477.76439 11950.987 - 310 289.67389 -3166.9396 -2736.0716 459.80548 11951.094 - 320 293.31485 -3170.3122 -2734.0286 368.76598 11951.21 - 330 299.05214 -3174.8427 -2730.0253 232.27246 11951.333 - 340 305.768 -3179.5118 -2724.705 75.761311 11951.462 - 350 312.29251 -3183.1321 -2718.6207 -69.224817 11951.592 - 360 317.18462 -3184.4613 -2712.6733 -166.66622 11951.722 - 370 318.47958 -3185.1924 -2711.4782 -211.98602 11951.847 - 380 314.78385 -3181.6214 -2713.4043 -149.35828 11951.969 - 390 306.29833 -3175.1987 -2719.6031 0.67673937 11952.087 - 400 295.49668 -3167.9987 -2728.4697 185.82267 11952.205 - 410 286.99617 -3162.4272 -2735.5422 299.00075 11952.328 - 420 285.53897 -3163.1769 -2738.4593 300.1696 11952.456 - 430 290.81959 -3167.6664 -2735.0944 192.65868 11952.59 - 440 298.70443 -3173.9887 -2729.6884 39.11937 11952.729 - 450 304.35464 -3176.4865 -2723.7821 -49.112071 11952.869 - 460 305.30591 -3177.0945 -2722.9751 -67.205653 11953.007 - 470 302.62711 -3174.5417 -2724.4068 -10.669513 11953.145 - 480 300.09827 -3172.4813 -2726.1079 45.243684 11953.283 - 490 300.92915 -3173.8008 -2726.1915 35.226287 11953.421 - 500 305.7471 -3177.3314 -2722.5557 -36.227782 11953.561 - 510 311.25466 -3178.8147 -2715.8469 -65.785867 11953.7 - 520 313.78785 -3181.7049 -2714.9693 -113.09397 11953.838 - 530 312.08352 -3179.8797 -2715.6791 -70.791362 11953.973 - 540 307.64403 -3176.2039 -2718.6068 16.077015 11954.107 - 550 303.70062 -3174.1812 -2722.4495 79.299069 11954.242 - 560 302.8189 -3172.6611 -2722.241 111.62152 11954.378 - 570 303.75753 -3171.4536 -2719.6373 129.92121 11954.517 - 580 302.34894 -3170.0969 -2720.3758 175.12568 11954.659 - 590 296.29472 -3167.1748 -2726.4588 280.68096 11954.804 - 600 287.31527 -3160.0371 -2732.6774 456.49528 11954.955 - 610 279.47813 -3154.0141 -2738.3115 633.99508 11955.117 - 620 275.74839 -3152.4438 -2742.289 688.88698 11955.291 - 630 277.78538 -3154.7833 -2741.5986 639.15328 11955.48 - 640 284.2723 -3157.6132 -2734.7797 537.42455 11955.683 - 650 291.97201 -3164.3201 -2730.0339 380.44578 11955.897 - 660 297.61225 -3169.3176 -2726.6419 263.61137 11956.118 - 670 299.88977 -3172.3469 -2726.2836 203.53571 11956.346 - 680 299.75621 -3173.5469 -2727.6823 191.44564 11956.578 - 690 298.27589 -3171.8306 -2728.1678 228.10092 11956.814 - 700 295.61235 -3168.8882 -2729.1872 289.43289 11957.055 - 710 292.07312 -3168.2223 -2733.7857 330.58705 11957.302 - 720 288.34528 -3166.1067 -2737.215 382.91449 11957.556 - 730 285.27824 -3164.3218 -2739.992 415.82668 11957.819 - 740 283.72517 -3162.6798 -2740.6601 421.05555 11958.09 - 750 284.48429 -3162.3976 -2739.2487 379.65827 11958.37 - 760 287.63082 -3164.3168 -2736.4877 284.72353 11958.657 - 770 292.49011 -3168.8791 -2733.8222 142.88268 11958.951 - 780 297.86186 -3171.1731 -2728.1261 24.483844 11959.248 - 790 302.63099 -3175.9357 -2725.795 -106.67462 11959.546 - 800 305.69233 -3177.9166 -2723.2224 -177.99374 11959.841 - 810 306.22296 -3178.1218 -2722.6384 -189.1735 11960.133 - 820 303.73754 -3177.3878 -2725.6012 -144.15904 11960.422 - 830 298.51262 -3172.7579 -2728.743 -13.463527 11960.707 - 840 291.5943 -3168.6492 -2734.9248 141.44286 11960.993 - 850 284.63332 -3163.9906 -2740.6201 312.37684 11961.281 - 860 279.12973 -3160.2184 -2745.0341 463.83439 11961.576 - 870 275.31781 -3156.981 -2747.4666 590.88218 11961.881 - 880 272.34608 -3154.3294 -2749.2353 693.12196 11962.199 - 890 270.15277 -3152.222 -2750.3903 766.81524 11962.531 - 900 269.406 -3151.9144 -2751.1933 788.99261 11962.879 - 910 270.48012 -3150.3788 -2748.0601 787.98872 11963.244 - 920 273.73424 -3153.6582 -2746.4992 696.02598 11963.625 - 930 279.09027 -3158.2788 -2743.1531 557.34473 11964.021 - 940 285.46779 -3162.1627 -2737.551 411.07879 11964.428 - 950 291.27077 -3164.9822 -2731.739 282.89483 11964.845 - 960 295.2304 -3165.9784 -2726.8456 199.13715 11965.268 - 970 296.95895 -3166.9848 -2725.2809 146.05767 11965.695 - 980 297.00272 -3168.1173 -2726.3482 116.41945 11966.125 - 990 296.5386 -3168.3642 -2727.2855 105.65767 11966.558 - 1000 297.09199 -3169.3242 -2727.4224 81.791127 11966.993 - 1010 298.68184 -3171.2781 -2727.0115 39.166174 11967.43 - 1020 300.08917 -3171.653 -2725.2931 15.090971 11967.868 - 1030 300.33784 -3171.3466 -2724.6168 9.7505515 11968.307 - 1040 299.38328 -3170.1903 -2724.8803 25.614546 11968.746 - 1050 297.91431 -3168.0174 -2724.8925 57.932375 11969.186 - 1060 296.4955 -3167.3218 -2726.3072 73.110805 11969.627 - 1070 295.63949 -3167.2859 -2727.5446 73.506374 11970.07 - 1080 295.78286 -3167.8151 -2727.8605 55.076954 11970.514 - 1090 296.27355 -3168.0637 -2727.3793 32.549063 11970.96 - 1100 296.5803 -3168.5718 -2727.431 5.0013879 11971.406 - 1110 297.23685 -3168.0152 -2725.8979 -14.154765 11971.853 - 1120 298.31871 -3168.8035 -2725.0771 -48.382807 11972.3 - 1130 298.97687 -3170.2121 -2725.5066 -82.286142 11972.745 - 1140 298.9826 -3170.8985 -2726.1845 -98.571517 11973.189 - 1150 298.72138 -3169.8162 -2725.4908 -88.217982 11973.632 - 1160 298.14123 -3167.9839 -2724.5214 -61.807701 11974.072 - 1170 296.68767 -3166.0641 -2724.7637 -21.161634 11974.511 - 1180 293.79575 -3162.0788 -2725.0799 58.929948 11974.95 - 1190 289.65155 -3158.7947 -2727.96 143.69319 11975.39 - 1200 285.70631 -3156.7026 -2731.7361 212.37363 11975.834 - 1210 284.27212 -3155.1846 -2732.3514 248.80063 11976.282 - 1220 286.83816 -3156.2099 -2729.5598 215.85422 11976.735 - 1230 292.6411 -3160.423 -2725.1415 114.65406 11977.193 - 1240 298.77306 -3163.9421 -2719.5398 17.553846 11977.653 - 1250 302.14706 -3167.3605 -2717.9397 -49.850517 11978.114 - 1260 301.11845 -3167.0265 -2719.1356 -30.765917 11978.574 - 1270 296.4054 -3163.0529 -2722.1724 69.237404 11979.034 - 1280 289.89357 -3158.6051 -2727.4104 195.3507 11979.496 - 1290 283.74853 -3155.8636 -2733.8092 300.15333 11979.961 - 1300 279.39464 -3153.3304 -2737.7521 383.66621 11980.433 - 1310 277.21027 -3151.5291 -2739.1999 433.04756 11980.914 - 1320 277.25222 -3150.494 -2738.1023 441.98865 11981.403 - 1330 280.19529 -3153.2003 -2736.431 370.29178 11981.902 - 1340 286.51035 -3159.7113 -2733.5489 216.09055 11982.409 - 1350 295.00108 -3163.6664 -2724.8746 64.292118 11982.921 - 1360 302.82665 -3170.5695 -2720.1378 -115.04154 11983.434 - 1370 307.30449 -3171.9534 -2714.8612 -198.15092 11983.945 - 1380 307.44182 -3171.995 -2714.6986 -216.88575 11984.452 - 1390 303.64168 -3167.4302 -2715.7862 -136.35799 11984.955 - 1400 297.29657 -3163.0494 -2720.8433 -27.246024 11985.455 - 1410 291.87496 -3158.0072 -2723.8653 81.067935 11985.955 - 1420 291.05353 -3158.4319 -2725.5119 82.784616 11986.457 - 1430 294.81161 -3160.2309 -2721.7209 22.248664 11986.96 - 1440 299.68252 -3163.1946 -2717.4395 -64.515423 11987.464 - 1450 302.43796 -3164.1436 -2714.2901 -106.37207 11987.967 - 1460 301.55829 -3163.1933 -2714.6482 -84.624702 11988.468 - 1470 297.25177 -3159.5731 -2717.4336 7.8386106 11988.967 - 1480 291.32774 -3157.7107 -2724.3828 100.81128 11989.467 - 1490 286.45802 -3154.2271 -2728.1425 200.9557 11989.969 - 1500 284.80651 -3153.1316 -2729.5035 238.77804 11990.475 - 1510 287.30428 -3155.6024 -2728.259 192.17642 11990.986 - 1520 293.1297 -3159.3491 -2723.3409 96.075686 11991.501 - 1530 300.02073 -3163.7066 -2717.4485 -19.0959 11992.018 - 1540 305.52986 -3165.7708 -2711.3183 -96.744263 11992.536 - 1550 308.39818 -3168.0808 -2709.3619 -151.18744 11993.051 - 1560 308.92699 -3168.3475 -2708.842 -159.21404 11993.564 - 1570 308.37008 -3168.116 -2709.4389 -150.57608 11994.073 - 1580 307.79984 -3167.2182 -2709.3893 -133.64961 11994.579 - 1590 306.99453 -3167.3359 -2710.7048 -124.27988 11995.083 - 1600 304.51959 -3167.5971 -2714.6472 -100.78678 11995.585 - 1610 300.19763 -3164.5693 -2718.0481 -54.579988 11996.084 - 1620 296.20634 -3160.8524 -2720.2679 24.763098 11996.582 - 1630 294.05981 -3157.8618 -2720.4701 79.401205 11997.081 - 1640 293.8233 -3157.6122 -2720.5724 83.74695 11997.582 - 1650 294.94635 -3158.804 -2720.0937 53.402468 11998.085 - 1660 297.0831 -3159.6297 -2717.7411 10.960664 11998.588 - 1670 300.19843 -3159.6643 -2713.1419 -38.059103 11999.093 - 1680 304.3026 -3163.1261 -2710.499 -137.4816 11999.596 - 1690 308.43052 -3166.4702 -2707.7032 -235.20723 12000.097 - 1700 310.51257 -3167.2425 -2705.3786 -282.15476 12000.593 - 1710 308.79714 -3164.3379 -2705.0255 -216.76468 12001.084 - 1720 304.11892 -3160.2757 -2707.9218 -127.79726 12001.571 - 1730 298.9448 -3155.2136 -2710.5558 -12.226385 12002.055 - 1740 294.92318 -3152.8077 -2714.1319 72.082251 12002.539 - 1750 292.31645 -3149.8187 -2715.0202 154.11753 12003.024 - 1760 290.65937 -3148.1563 -2715.8225 213.14134 12003.514 - 1770 289.39919 -3148.2179 -2717.7585 248.53381 12004.007 - 1780 288.4062 -3146.8868 -2717.9045 293.87111 12004.506 - 1790 288.19571 -3145.4476 -2716.7783 329.96059 12005.012 - 1800 289.12503 -3146.3842 -2716.3326 325.75808 12005.524 - 1810 291.27312 -3147.3825 -2714.1358 303.51303 12006.044 - 1820 294.81545 -3149.228 -2710.7124 251.3807 12006.57 - 1830 299.52097 -3154.9084 -2709.3936 140.42379 12007.101 - 1840 304.04204 -3157.5621 -2705.3226 59.186802 12007.636 - 1850 306.9776 -3159.1007 -2702.4948 0.61942876 12008.172 - 1860 308.23513 -3158.0157 -2699.5394 -15.706726 12008.709 - 1870 308.61105 -3156.9684 -2697.9329 -23.168979 12009.245 - 1880 308.5487 -3156.6665 -2697.7237 -31.376568 12009.781 - 1890 308.04531 -3157.3756 -2699.1815 -43.938253 12010.316 - 1900 307.13672 -3157.4059 -2700.5633 -41.216095 12010.851 - 1910 305.53754 -3156.8258 -2702.3619 -21.210945 12011.385 - 1920 303.49957 -3155.4132 -2703.9806 13.994331 12011.919 - 1930 302.53625 -3155.022 -2705.0222 29.174276 12012.454 - 1940 303.57467 -3154.9858 -2703.4414 21.576877 12012.989 - 1950 305.7845 -3156.2979 -2701.4666 -14.617646 12013.524 - 1960 307.73125 -3157.2976 -2699.5707 -48.153875 12014.06 - 1970 308.62642 -3159.0037 -2699.9452 -80.916555 12014.594 - 1980 308.49311 -3158.5444 -2699.6843 -80.007731 12015.127 - 1990 307.32669 -3158.9428 -2701.8177 -74.168015 12015.659 - 2000 303.93147 -3155.2838 -2703.2088 1.5919498 12016.189 - 2010 297.95934 -3149.6906 -2706.4987 123.02447 12016.719 - 2020 291.40394 -3145.6676 -2712.2263 230.58055 12017.253 - 2030 287.24305 -3140.1744 -2712.9222 324.7185 12017.791 - 2040 288.01152 -3139.5905 -2711.1951 311.18488 12018.336 - 2050 293.22912 -3143.4398 -2707.2837 197.89997 12018.887 - 2060 299.976 -3144.9398 -2698.7483 87.658349 12019.443 - 2070 305.21739 -3148.933 -2694.9453 -41.230559 12020.001 - 2080 308.02408 -3151.7408 -2693.5784 -134.78775 12020.558 - 2090 309.29366 -3152.4181 -2692.3673 -184.32666 12021.113 - 2100 309.28617 -3152.2037 -2692.1639 -202.35336 12021.664 - 2110 308.20412 -3150.6165 -2692.1862 -215.37633 12022.211 - 2120 307.3425 -3148.9199 -2691.7712 -192.32011 12022.754 - 2130 307.92478 -3148.9912 -2690.9764 -194.42306 12023.292 - 2140 310.30814 -3151.0769 -2689.5171 -226.91123 12023.827 - 2150 313.01621 -3155.2247 -2689.6368 -278.68674 12024.357 - 2160 313.75481 -3155.8071 -2689.1206 -270.9868 12024.881 - 2170 311.86272 -3153.8223 -2689.9501 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12005.679 - 4530 306.90568 -3161.5466 -2705.0477 -232.09965 12004.754 - 4540 307.78381 -3163.2145 -2705.4094 -250.7861 12003.824 - 4550 307.31962 -3163.8431 -2706.7285 -234.22595 12002.888 - 4560 306.01852 -3163.2445 -2708.0651 -187.63343 12001.947 - 4570 305.21352 -3163.3756 -2709.3936 -144.85424 12001.002 - 4580 304.9509 -3163.2173 -2709.6259 -99.301888 12000.054 - 4590 304.61976 -3162.3535 -2709.2547 -45.538955 11999.103 - 4600 304.19897 -3159.9789 -2707.506 22.986448 11998.152 - 4610 304.15782 -3161.9392 -2709.5274 36.65651 11997.2 - 4620 304.61313 -3163.1777 -2710.0887 49.751742 11996.249 - 4630 305.12009 -3162.3511 -2708.508 82.41742 11995.299 - 4640 305.2733 -3162.4675 -2708.3966 104.1394 11994.35 - 4650 305.50784 -3161.9778 -2707.558 127.61754 11993.403 - 4660 306.30804 -3162.9239 -2707.3139 127.8487 11992.459 - 4670 307.27748 -3162.932 -2705.88 135.40475 11991.518 - 4680 307.67849 -3163.8679 -2706.2195 135.17096 11990.578 - 4690 307.56524 -3164.4542 -2706.9742 142.19999 11989.642 - 4700 306.84049 -3163.5779 -2707.1759 168.34718 11988.709 - 4710 305.14196 -3162.9612 -2709.0857 195.63505 11987.778 - 4720 302.7104 -3161.0544 -2710.7956 238.59421 11986.852 - 4730 300.25707 -3158.3431 -2711.7335 287.3777 11985.93 - 4740 297.74024 -3157.5586 -2714.6926 311.36239 11985.015 - 4750 295.10492 -3158.5311 -2719.5849 315.41899 11984.105 - 4760 292.75357 -3157.9801 -2722.5314 332.9268 11983.202 - 4770 292.39481 -3158.382 -2723.4669 320.43728 11982.305 - 4780 296.34539 -3160.2556 -2719.4643 253.79476 11981.416 - 4790 304.33686 -3164.08 -2711.402 134.14463 11980.531 - 4800 312.70131 -3170.3997 -2705.2802 -9.0843501 11979.649 - 4810 318.1799 -3172.4028 -2699.1343 -100.91501 11978.766 - 4820 319.88952 -3172.8569 -2697.0455 -108.66051 11977.881 - 4830 319.15295 -3171.0564 -2696.3406 -66.588424 11976.994 - 4840 317.52938 -3170.7819 -2698.481 -33.256168 11976.105 - 4850 316.03843 -3170.3324 -2700.2492 -2.644319 11975.215 - 4860 314.76932 -3169.5011 -2701.3056 24.437258 11974.325 - 4870 312.54535 -3168.5722 -2703.6846 52.845772 11973.435 - 4880 308.60594 -3168.7544 -2709.7265 74.669546 11972.546 - 4890 304.4867 -3167.2374 -2714.3365 109.49764 11971.659 - 4900 302.72355 -3165.4185 -2715.1401 122.6343 11970.774 - 4910 303.59309 -3166.5256 -2714.9539 110.35084 11969.891 - 4920 305.00076 -3166.9467 -2713.2812 78.169127 11969.01 - 4930 305.18742 -3169.9572 -2716.014 37.623686 11968.131 - 4940 303.22659 -3169.1443 -2718.1177 69.195103 11967.252 - 4950 299.93904 -3166.3766 -2720.24 143.90294 11966.375 - 4960 297.68232 -3166.4065 -2723.6266 187.24803 11965.5 - 4970 297.98969 -3167.1224 -2723.8853 208.41191 11964.63 - 4980 299.73467 -3168.0225 -2722.1898 218.98569 11963.763 - 4990 300.69832 -3168.6548 -2721.3888 239.04157 11962.901 - 5000 299.82834 -3167.2511 -2721.2792 294.16302 11962.043 -Loop time of 1.61547 on 1 procs for 5000 steps with 500 atoms - -Performance: 267.414 ns/day, 0.090 hours/ns, 3095.071 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.3128 | 1.3128 | 1.3128 | 0.0 | 81.27 -Bond | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.03 -Neigh | 0.02354 | 0.02354 | 0.02354 | 0.0 | 1.46 -Comm | 0.046038 | 0.046038 | 0.046038 | 0.0 | 2.85 -Output | 0.0047991 | 0.0047991 | 0.0047991 | 0.0 | 0.30 -Modify | 0.17922 | 0.17922 | 0.17922 | 0.0 | 11.09 -Other | | 0.04857 | | | 3.01 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1603 ave 1603 max 1603 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 14679 ave 14679 max 14679 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14679 -Ave neighs/atom = 29.358 -Ave special neighs/atom = 0 -Neighbor list builds = 24 -Dangerous builds = 0 - -#write_data lj-out.data -Total wall time: 0:00:01 diff --git a/examples/USER/misc/grem/lj-temper/log.lammps.2 b/examples/USER/misc/grem/lj-temper/log.lammps.2 deleted file mode 100644 index 5c1441a1c6..0000000000 --- a/examples/USER/misc/grem/lj-temper/log.lammps.2 +++ /dev/null @@ -1,583 +0,0 @@ -LAMMPS (9 Nov 2016) -Processor partition = 2 -# LJ particles -variable lambda world 400 405 410 415 -variable rep world 0 1 2 3 -#variable walker world 1 0 2 3 - -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 fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 -fix fxnpt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0 -fix fxnpt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0 -fix fxnpt all npt temp 300 300 1000.0 iso 0 ${press} 10000.0 -fix fxnpt all npt temp 300 300 1000.0 iso 0 0 10000.0 -fix fxgREM all grem ${lambda} -.01 -30000 fxnpt -fix fxgREM all grem 410 -.01 -30000 fxnpt -thermo_modify press fxgREM_press - -grem 5000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} -grem 5000 100 410 fxgREM fxnpt 10294 98392 -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 -33.763847 11950.115 - 10 310.97848 -3181.6232 -2719.0663 -128.71274 11950.114 - 20 311.30708 -3183.9629 -2720.9172 -143.3426 11950.111 - 30 306.14136 -3180.0716 -2724.7096 -28.204379 11950.105 - 40 297.66477 -3175.4315 -2732.6777 127.61053 11950.099 - 50 290.22432 -3169.5474 -2737.8608 280.80151 11950.095 - 60 287.43268 -3166.011 -2738.4767 354.38425 11950.097 - 70 289.22705 -3167.7991 -2737.5958 314.7585 11950.107 - 80 292.67967 -3169.962 -2734.6232 247.29486 11950.123 - 90 294.53149 -3171.3933 -2733.3 198.87069 11950.145 - 100 293.62042 -3170.4881 -2733.75 202.49123 11950.171 - 110 291.03961 -3168.6701 -2735.7707 236.27128 11950.201 - 120 288.52969 -3168.7415 -2739.5754 254.18267 11950.236 - 130 287.45341 -3168.6405 -2741.0753 265.85231 11950.277 - 140 288.33115 -3168.9867 -2740.116 259.12445 11950.324 - 150 290.38134 -3170.8133 -2738.8931 231.20019 11950.375 - 160 291.37384 -3171.7632 -2738.3667 228.6077 11950.432 - 170 289.27665 -3168.8347 -2738.5577 299.91035 11950.494 - 180 284.51106 -3163.6315 -2740.4428 421.67204 11950.562 - 190 279.55125 -3158.9507 -2743.1394 537.795 11950.64 - 200 276.90949 -3157.6057 -2745.7238 590.69088 11950.728 - 210 277.74964 -3158.569 -2745.4374 578.99477 11950.829 - 220 281.84194 -3161.9477 -2742.7292 504.25009 11950.942 - 230 288.23723 -3166.2846 -2737.5535 395.07151 11951.066 - 240 295.14381 -3170.4512 -2731.4471 286.20852 11951.198 - 250 299.93948 -3174.582 -2728.4448 204.02172 11951.336 - 260 300.95598 -3175.3974 -2727.7482 202.94146 11951.479 - 270 298.2498 -3173.4641 -2729.8401 275.36278 11951.626 - 280 293.32436 -3168.6578 -2732.36 404.85476 11951.779 - 290 288.21316 -3166.3523 -2737.6571 505.53843 11951.94 - 300 284.79965 -3162.8722 -2739.2543 593.44324 11952.112 - 310 284.13853 -3162.6394 -2740.0049 604.95747 11952.297 - 320 286.33057 -3164.8038 -2738.9088 546.65108 11952.494 - 330 290.95622 -3168.0168 -2735.2415 438.82033 11952.703 - 340 297.20072 -3173.0222 -2730.9587 284.45396 11952.921 - 350 303.93112 -3177.5794 -2725.5049 124.36784 11953.145 - 360 309.88514 -3181.067 -2720.1363 -14.642107 11953.371 - 370 313.49545 -3182.6424 -2716.3416 -100.20607 11953.598 - 380 313.04208 -3181.3651 -2715.7387 -101.76403 11953.823 - 390 307.70817 -3175.7357 -2718.0431 5.080894 11954.046 - 400 298.42294 -3169.1714 -2725.2899 169.67183 11954.27 - 410 288.09243 -3161.1081 -2732.5924 396.63263 11954.497 - 420 280.05211 -3156.4079 -2739.8516 535.47265 11954.732 - 430 277.31756 -3156.0927 -2743.6038 568.83124 11954.979 - 440 279.76398 -3159.8054 -2743.6777 501.17959 11955.237 - 450 284.38813 -3162.9935 -2739.9877 414.88106 11955.506 - 460 287.74884 -3164.0744 -2736.0698 365.48227 11955.784 - 470 287.97788 -3164.452 -2736.1067 358.38828 11956.07 - 480 285.87088 -3161.5523 -2736.3411 414.87743 11956.363 - 490 284.25793 -3160.3268 -2737.5147 452.50875 11956.665 - 500 285.44387 -3162.1868 -2737.6107 429.14204 11956.977 - 510 290.52036 -3166.4896 -2734.3626 313.3303 11957.297 - 520 297.63066 -3170.1113 -2727.4082 208.72377 11957.624 - 530 303.16132 -3173.9362 -2723.0067 113.99059 11957.956 - 540 304.89291 -3173.2483 -2719.7433 102.63142 11958.29 - 550 303.22093 -3172.6677 -2721.6496 122.14881 11958.626 - 560 300.42033 -3169.9782 -2723.1257 175.43507 11958.966 - 570 299.36239 -3169.4369 -2724.158 192.14718 11959.309 - 580 300.21815 -3168.2689 -2721.7172 205.05816 11959.656 - 590 299.75056 -3165.9065 -2720.0503 249.16236 11960.007 - 600 295.23835 -3164.2535 -2725.1089 326.74257 11960.364 - 610 287.29061 -3158.1434 -2730.8204 452.40354 11960.728 - 620 280.22654 -3152.9055 -2736.0898 581.14668 11961.101 - 630 277.71625 -3151.933 -2738.8511 611.226 11961.486 - 640 281.13795 -3153.264 -2735.0926 553.08706 11961.884 - 650 288.87274 -3159.7514 -2730.0751 393.42554 11962.293 - 660 297.73677 -3165.6843 -2722.8234 229.78771 11962.711 - 670 304.50388 -3171.2447 -2718.3183 93.286758 11963.134 - 680 307.65987 -3174.6179 -2716.9972 19.724389 11963.559 - 690 307.92911 -3174.5894 -2716.5682 16.194056 11963.985 - 700 306.6337 -3173.7659 -2717.6715 40.430297 11964.411 - 710 304.53682 -3171.9259 -2718.9505 52.958373 11964.838 - 720 302.29698 -3170.6527 -2721.0089 83.955607 11965.266 - 730 300.13009 -3171.0079 -2724.5871 88.302239 11965.696 - 740 298.3463 -3169.5077 -2725.7402 100.80361 11966.128 - 750 297.3236 -3170.4768 -2728.2305 68.771047 11966.562 - 760 297.90152 -3169.2019 -2726.096 38.856611 11966.998 - 770 300.65882 -3170.2682 -2723.061 -42.189441 11967.435 - 780 305.61368 -3173.559 -2718.9818 -167.42288 11967.871 - 790 311.66613 -3177.5624 -2713.9826 -306.46687 11968.303 - 800 317.17072 -3180.9471 -2709.1797 -425.13124 11968.729 - 810 320.2172 -3182.4619 -2706.163 -488.93235 11969.147 - 820 319.66522 -3182.943 -2707.4652 -492.70047 11969.554 - 830 315.37907 -3180.4597 -2711.3572 -413.73799 11969.951 - 840 308.49068 -3175.0941 -2716.2376 -263.98773 11970.34 - 850 300.89389 -3171.2457 -2723.6888 -109.86029 11970.724 - 860 294.20788 -3166.0258 -2728.4138 60.370859 11971.105 - 870 289.39125 -3163.079 -2732.6315 192.32125 11971.488 - 880 285.96445 -3160.1199 -2734.7694 307.89003 11971.875 - 890 283.08373 -3158.3046 -2737.239 395.33049 11972.268 - 900 280.91369 -3156.2929 -2738.4551 462.78941 11972.67 - 910 280.34431 -3156.112 -2739.1211 476.49883 11973.081 - 920 282.15921 -3156.3002 -2736.6098 444.94863 11973.503 - 930 286.76859 -3159.7525 -2733.206 335.62184 11973.933 - 940 293.64404 -3163.8906 -2727.1173 188.16766 11974.371 - 950 300.97129 -3166.8775 -2719.2055 45.578889 11974.814 - 960 306.71487 -3169.2198 -2713.0046 -73.338556 11975.257 - 970 310.03593 -3172.0833 -2710.9283 -168.52195 11975.698 - 980 311.33778 -3174.417 -2711.3257 -230.49999 11976.137 - 990 311.69412 -3174.4233 -2710.8019 -251.38499 11976.57 - 1000 312.28359 -3175.6314 -2711.1332 -281.87051 11976.999 - 1010 313.32465 -3176.3486 -2710.3019 -306.88335 11977.421 - 1020 313.93594 -3175.7331 -2708.7771 -311.33857 11977.837 - 1030 313.28754 -3175.4783 -2709.4868 -306.55098 11978.247 - 1040 311.56044 -3174.5173 -2711.0947 -282.69988 11978.65 - 1050 309.94852 -3172.8471 -2711.8222 -249.96941 11979.047 - 1060 308.99417 -3173.712 -2714.1066 -250.60936 11979.44 - 1070 308.50636 -3173.5676 -2714.6878 -246.76956 11979.827 - 1080 308.59071 -3172.6129 -2713.6076 -242.62652 11980.209 - 1090 308.96362 -3172.3751 -2712.8152 -251.90845 11980.586 - 1100 308.91243 -3172.6486 -2713.1648 -267.35487 11980.957 - 1110 308.69773 -3171.2391 -2712.0746 -264.01575 11981.324 - 1120 308.36185 -3171.3274 -2712.6625 -274.48218 11981.685 - 1130 307.71006 -3171.9992 -2714.3038 -287.0411 11982.04 - 1140 307.40161 -3172.1061 -2714.8695 -295.27454 11982.389 - 1150 308.18477 -3170.4263 -2712.0248 -289.97031 11982.733 - 1160 309.05139 -3169.7227 -2710.0322 -292.46297 11983.07 - 1170 308.23586 -3169.1051 -2710.6277 -277.18026 11983.402 - 1180 305.18711 -3167.2923 -2713.3496 -225.53096 11983.728 - 1190 301.16975 -3163.7975 -2715.8304 -144.90346 11984.049 - 1200 298.68368 -3162.7461 -2718.4768 -103.25977 11984.367 - 1210 299.63256 -3161.8366 -2716.1558 -94.241758 11984.683 - 1220 304.05594 -3166.2151 -2713.9549 -174.93541 11984.997 - 1230 309.56035 -3169.064 -2708.6165 -248.50931 11985.308 - 1240 312.9787 -3170.4196 -2704.8875 -285.37842 11985.613 - 1250 312.357 -3169.0057 -2704.3984 -252.10832 11985.912 - 1260 307.87336 -3165.5946 -2707.6563 -158.39652 11986.207 - 1270 301.19032 -3161.4082 -2713.4104 -33.200594 11986.498 - 1280 294.28127 -3158.2635 -2720.5424 82.844386 11986.788 - 1290 289.27186 -3154.6501 -2724.3801 185.15521 11987.08 - 1300 286.8747 -3152.7377 -2726.0334 238.68878 11987.377 - 1310 286.54506 -3154.144 -2727.93 225.33046 11987.678 - 1320 288.62399 -3156.1946 -2726.8883 169.03667 11987.983 - 1330 294.62516 -3160.2783 -2722.0457 44.226965 11988.293 - 1340 304.45365 -3166.5957 -2713.744 -145.76125 11988.603 - 1350 314.76219 -3172.697 -2704.5121 -339.97415 11988.911 - 1360 321.22242 -3175.6244 -2697.8304 -464.04708 11989.211 - 1370 322.30869 -3177.0126 -2697.6029 -516.27822 11989.502 - 1380 319.26554 -3174.2595 -2699.3762 -476.02117 11989.783 - 1390 314.551 -3170.811 -2702.9402 -404.2344 11990.054 - 1400 311.0798 -3169.232 -2706.5244 -357.03427 11990.316 - 1410 310.8523 -3168.7199 -2706.3506 -347.08983 11990.57 - 1420 313.11527 -3168.7863 -2703.0511 -364.76841 11990.818 - 1430 314.9999 -3171.364 -2702.8255 -405.51567 11991.057 - 1440 314.25558 -3172.3547 -2704.9234 -400.6197 11991.289 - 1450 310.29191 -3170.8524 -2709.3167 -333.13938 11991.512 - 1460 304.19055 -3164.2737 -2711.8133 -185.66372 11991.728 - 1470 298.17649 -3159.4656 -2715.9507 -57.336615 11991.941 - 1480 294.56442 -3158.197 -2720.0547 5.5637051 11992.152 - 1490 295.26961 -3158.5623 -2719.3711 4.2464623 11992.364 - 1500 300.68941 -3162.1298 -2714.8771 -80.906136 11992.575 - 1510 308.50386 -3167.3903 -2708.5142 -209.3938 11992.785 - 1520 314.97972 -3171.1187 -2702.6102 -310.50563 11992.991 - 1530 317.96258 -3173.6154 -2700.6702 -367.42618 11993.19 - 1540 318.25274 -3173.8259 -2700.4491 -372.55746 11993.382 - 1550 317.89429 -3173.223 -2700.3793 -359.59086 11993.565 - 1560 317.88687 -3172.5867 -2699.754 -346.81212 11993.742 - 1570 317.42363 -3170.866 -2698.7224 -317.67179 11993.911 - 1580 315.69713 -3168.1868 -2698.6112 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-232.10677 12096.176 - 4460 298.28516 -3131.2669 -2687.5903 -186.61043 12096.4 - 4470 296.95844 -3131.8586 -2690.1554 -172.78163 12096.62 - 4480 296.41038 -3132.2046 -2691.3166 -171.14183 12096.836 - 4490 296.72664 -3132.2345 -2690.8761 -180.78238 12097.049 - 4500 298.46824 -3133.9188 -2689.9699 -225.98782 12097.258 - 4510 301.27763 -3136.0917 -2687.9641 -288.49594 12097.462 - 4520 303.8495 -3137.702 -2685.7489 -344.25621 12097.661 - 4530 305.35188 -3136.8551 -2682.6673 -363.01026 12097.852 - 4540 305.66834 -3136.759 -2682.1005 -379.87254 12098.035 - 4550 305.66907 -3138.2822 -2683.6226 -415.05984 12098.211 - 4560 307.0143 -3139.8295 -2683.169 -464.79736 12098.378 - 4570 310.36924 -3142.3902 -2680.7395 -543.90903 12098.535 - 4580 314.5999 -3145.834 -2677.8905 -639.77322 12098.68 - 4590 317.96497 -3149.1998 -2676.251 -723.88612 12098.812 - 4600 319.36618 -3149.8765 -2674.8435 -756.27811 12098.929 - 4610 318.75106 -3148.0922 -2673.9742 -738.13317 12099.029 - 4620 316.30568 -3146.604 -2676.1233 -701.87895 12099.114 - 4630 312.20759 -3146.4577 -2682.0726 -663.06808 12099.184 - 4640 307.17047 -3143.6801 -2686.7873 -589.7951 12099.239 - 4650 302.96866 -3140.7005 -2690.0576 -526.86559 12099.283 - 4660 301.61901 -3141.0363 -2692.4009 -530.58166 12099.314 - 4670 303.80709 -3142.0108 -2690.1208 -574.18511 12099.335 - 4680 307.56577 -3145.6704 -2688.1896 -658.14064 12099.342 - 4690 309.87188 -3148.4442 -2687.5332 -714.05667 12099.336 - 4700 309.61756 -3147.3196 -2686.7869 -696.8596 12099.315 - 4710 307.75995 -3144.4155 -2686.6459 -638.1485 12099.279 - 4720 305.37398 -3143.639 -2689.4183 -593.1022 12099.229 - 4730 302.92073 -3141.3687 -2690.7971 -531.82555 12099.167 - 4740 301.23679 -3139.1131 -2691.0462 -483.0381 12099.093 - 4750 301.23998 -3138.0401 -2689.9685 -468.72592 12099.009 - 4760 302.85568 -3136.9153 -2686.4404 -474.45849 12098.915 - 4770 305.18186 -3138.6548 -2684.7199 -522.6055 12098.811 - 4780 307.00146 -3140.3072 -2683.6658 -568.98579 12098.695 - 4790 307.8172 -3141.2603 -2683.4056 -599.79597 12098.568 - 4800 307.94704 -3142.395 -2684.3471 -624.17815 12098.427 - 4810 307.16923 -3142.2184 -2685.3275 -593.18514 12098.274 - 4820 305.05762 -3139.6269 -2685.8768 -547.01268 12098.107 - 4830 302.07485 -3135.8789 -2686.5654 -477.41834 12097.929 - 4840 299.68541 -3134.9292 -2689.1698 -440.80353 12097.741 - 4850 298.34987 -3134.3501 -2690.5773 -417.98447 12097.543 - 4860 296.99298 -3132.8363 -2691.0818 -385.01494 12097.336 - 4870 293.92598 -3130.2116 -2693.0189 -323.71387 12097.121 - 4880 288.65311 -3128.2193 -2698.8696 -249.45926 12096.899 - 4890 282.97027 -3125.007 -2704.1102 -161.93597 12096.671 - 4900 280.21575 -3122.8614 -2706.0617 -118.56654 12096.44 - 4910 282.56422 -3125.0097 -2704.7168 -201.6575 12096.206 - 4920 288.92237 -3130.1005 -2700.3504 -336.8392 12095.967 - 4930 296.84644 -3133.9252 -2692.3886 -479.5295 12095.721 - 4940 304.37797 -3138.1365 -2685.3974 -623.46829 12095.465 - 4950 310.19395 -3143.7828 -2682.3928 -761.19482 12095.195 - 4960 313.84791 -3146.9973 -2680.1723 -842.62578 12094.909 - 4970 315.40211 -3148.7432 -2679.6065 -876.34092 12094.605 - 4980 314.70747 -3146.5488 -2678.4453 -833.90687 12094.282 - 4990 311.68379 -3145.3534 -2681.7473 -772.68638 12093.941 - 5000 307.19734 -3141.9533 -2685.0206 -672.07843 12093.584 -Loop time of 1.61533 on 1 procs for 5000 steps with 500 atoms - -Performance: 267.437 ns/day, 0.090 hours/ns, 3095.335 timesteps/s -98.8% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.3187 | 1.3187 | 1.3187 | 0.0 | 81.64 -Bond | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.03 -Neigh | 0.024624 | 0.024624 | 0.024624 | 0.0 | 1.52 -Comm | 0.046152 | 0.046152 | 0.046152 | 0.0 | 2.86 -Output | 0.0049086 | 0.0049086 | 0.0049086 | 0.0 | 0.30 -Modify | 0.18126 | 0.18126 | 0.18126 | 0.0 | 11.22 -Other | | 0.03922 | | | 2.43 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1592 ave 1592 max 1592 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 14649 ave 14649 max 14649 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14649 -Ave neighs/atom = 29.298 -Ave special neighs/atom = 0 -Neighbor list builds = 25 -Dangerous builds = 0 - -#write_data lj-out.data -Total wall time: 0:00:01 diff --git a/examples/USER/misc/grem/lj-temper/log.lammps.3 b/examples/USER/misc/grem/lj-temper/log.lammps.3 deleted file mode 100644 index 4243f2b845..0000000000 --- a/examples/USER/misc/grem/lj-temper/log.lammps.3 +++ /dev/null @@ -1,583 +0,0 @@ -LAMMPS (9 Nov 2016) -Processor partition = 3 -# LJ particles -variable lambda world 400 405 410 415 -variable rep world 0 1 2 3 -#variable walker world 1 0 2 3 - -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 fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 -fix fxnpt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0 -fix fxnpt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0 -fix fxnpt all npt temp 300 300 1000.0 iso 0 ${press} 10000.0 -fix fxnpt all npt temp 300 300 1000.0 iso 0 0 10000.0 -fix fxgREM all grem ${lambda} -.01 -30000 fxnpt -fix fxgREM all grem 415 -.01 -30000 fxnpt -thermo_modify press fxgREM_press - -grem 5000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} -grem 5000 100 415 fxgREM fxnpt 10294 98392 -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 -4.774882 11950.115 - 10 310.42538 -3181.3514 -2719.6172 -91.942314 11950.114 - 20 309.80294 -3183.0051 -2722.1967 -87.04339 11950.112 - 30 303.61133 -3178.1052 -2726.5063 54.866225 11950.109 - 40 294.17815 -3172.6906 -2735.1229 235.75267 11950.106 - 50 285.84897 -3166.1057 -2740.927 412.01178 11950.109 - 60 282.29209 -3162.2075 -2742.3194 501.28668 11950.12 - 70 283.66502 -3163.2049 -2741.2746 476.2816 11950.142 - 80 287.15997 -3165.3518 -2738.2231 408.48095 11950.173 - 90 289.43663 -3167.7912 -2737.2761 344.35726 11950.214 - 100 288.97379 -3167.1837 -2737.3571 339.74092 11950.261 - 110 286.6153 -3164.936 -2738.6175 375.55131 11950.316 - 120 284.02526 -3164.0952 -2741.6292 403.58998 11950.379 - 130 282.64822 -3164.529 -2744.1112 411.38816 11950.45 - 140 283.13645 -3165.5285 -2744.3845 399.29969 11950.53 - 150 285.08253 -3166.4008 -2742.3621 380.32662 11950.618 - 160 286.57814 -3167.7333 -2741.47 366.26809 11950.715 - 170 285.45411 -3165.1856 -2740.5943 423.26034 11950.819 - 180 281.40382 -3160.5077 -2741.9408 532.49105 11950.932 - 190 276.42232 -3156.3351 -2745.1779 644.16581 11951.057 - 200 273.03664 -3153.7179 -2747.5966 719.41296 11951.195 - 210 272.82732 -3153.929 -2748.119 727.12173 11951.348 - 220 275.86662 -3156.7606 -2746.4299 668.29432 11951.516 - 230 281.41831 -3161.6797 -2743.0913 558.50177 11951.698 - 240 288.10803 -3164.7922 -2736.2533 458.97682 11951.892 - 250 293.68293 -3170.2498 -2733.4187 349.89575 11952.096 - 260 296.10021 -3171.8291 -2731.4025 322.26555 11952.307 - 270 294.84145 -3170.9952 -2732.4408 365.56512 11952.525 - 280 290.82723 -3166.9759 -2734.3925 476.75569 11952.752 - 290 285.83338 -3163.0334 -2737.8779 597.17144 11952.988 - 300 281.66584 -3160.0847 -2741.1281 691.48976 11953.237 - 310 279.7237 -3158.0982 -2742.0303 741.21174 11953.5 - 320 280.49154 -3158.7354 -2741.5255 719.6988 11953.779 - 330 283.85418 -3162.4389 -2740.2273 623.26994 11954.072 - 340 289.32052 -3166.8815 -2736.5392 485.39569 11954.379 - 350 295.86789 -3171.7118 -2731.6307 323.20608 11954.696 - 360 302.36739 -3175.7156 -2725.967 168.45301 11955.02 - 370 307.4778 -3177.6596 -2720.3096 56.160258 11955.348 - 380 309.53671 -3178.6956 -2718.2832 -4.4423191 11955.677 - 390 307.27275 -3176.3265 -2719.2816 29.596646 11956.006 - 400 300.50786 -3168.9716 -2721.9889 175.62798 11956.336 - 410 290.88882 -3162.5367 -2729.8616 314.26996 11956.669 - 420 282.53303 -3156.7386 -2736.4922 461.72318 11957.009 - 430 278.95838 -3156.5366 -2741.6071 497.0298 11957.358 - 440 281.2665 -3159.0153 -2740.6527 440.17102 11957.718 - 450 287.21209 -3164.1801 -2736.9739 314.68224 11958.087 - 460 292.95444 -3167.75 -2732.0025 209.38402 11958.463 - 470 295.53326 -3168.5697 -2728.9864 169.55948 11958.843 - 480 294.34992 -3167.5316 -2729.7085 192.21165 11959.227 - 490 291.67669 -3164.9197 -2731.0727 252.80185 11959.615 - 500 290.74894 -3164.0589 -2731.5919 280.74907 11960.008 - 510 292.94578 -3166.7598 -2731.0252 268.31859 11960.407 - 520 296.98311 -3168.4313 -2726.6914 221.95814 11960.812 - 530 300.36212 -3170.8031 -2724.0372 173.36701 11961.221 - 540 300.89593 -3171.763 -2724.2031 164.42998 11961.635 - 550 298.62616 -3168.9731 -2724.7893 221.70379 11962.052 - 560 295.08944 -3165.2614 -2726.3382 298.12567 11962.473 - 570 292.93277 -3164.0002 -2728.285 332.29624 11962.902 - 580 293.68713 -3163.2824 -2726.445 335.47817 11963.337 - 590 295.29221 -3163.1791 -2723.9543 329.25936 11963.779 - 600 294.02903 -3161.6453 -2724.2994 371.04581 11964.229 - 610 288.41485 -3157.2121 -2728.2169 488.64352 11964.687 - 620 280.44446 -3151.8587 -2734.7188 637.30457 11965.155 - 630 273.99375 -3147.612 -2740.067 753.7486 11965.636 - 640 272.029 -3147.015 -2742.3924 778.10952 11966.133 - 650 275.09404 -3149.1493 -2739.9677 716.75798 11966.647 - 660 281.31569 -3152.5188 -2734.083 606.41372 11967.175 - 670 288.06637 -3158.5032 -2730.0263 461.43436 11967.717 - 680 293.07365 -3161.1086 -2725.1838 373.31623 11968.269 - 690 295.47652 -3165.2389 -2725.74 297.64802 11968.828 - 700 296.0127 -3166.2983 -2726.0018 278.45383 11969.394 - 710 295.53892 -3164.388 -2724.7962 305.13688 11969.967 - 720 294.03058 -3163.3056 -2725.9574 332.61905 11970.545 - 730 291.49555 -3162.132 -2728.5544 369.06489 11971.131 - 740 288.21882 -3161.735 -2733.0314 398.61652 11971.725 - 750 284.82364 -3159.278 -2735.6245 443.86575 11972.327 - 760 282.1843 -3157.2394 -2737.5117 466.55151 11972.939 - 770 281.38281 -3155.0848 -2736.5492 462.76553 11973.56 - 780 283.03841 -3156.0272 -2735.029 392.99173 11974.192 - 790 287.02809 -3159.1885 -2732.256 271.30618 11974.831 - 800 292.60651 -3162.8432 -2727.6132 129.80077 11975.476 - 810 298.39269 -3165.9847 -2722.1482 -2.1318029 11976.125 - 820 302.76542 -3170.0696 -2719.729 -119.96844 11976.773 - 830 304.2979 -3170.7714 -2718.1513 -158.66099 11977.419 - 840 302.5518 -3168.9537 -2718.9308 -119.89379 11978.062 - 850 297.90743 -3166.2139 -2723.0992 -25.642435 11978.702 - 860 291.56329 -3161.8467 -2728.1684 118.65773 11979.343 - 870 285.06267 -3156.188 -2732.1789 290.77807 11979.986 - 880 279.82877 -3154.3442 -2738.1201 415.37387 11980.635 - 890 276.32348 -3152.0495 -2741.0393 528.08975 11981.293 - 900 273.90048 -3151.1968 -2743.7906 608.76789 11981.962 - 910 271.70491 -3146.8242 -2742.6837 714.62487 11982.645 - 920 270.006 -3145.0477 -2743.4342 772.45683 11983.342 - 930 269.49013 -3145.3089 -2744.4628 778.75812 11984.056 - 940 270.63544 -3144.4068 -2741.8571 763.03219 11984.786 - 950 273.90228 -3146.8791 -2739.4702 674.19915 11985.532 - 960 279.11167 -3151.1496 -2735.9921 535.5555 11986.293 - 970 285.31318 -3152.8434 -2728.4617 411.96319 11987.065 - 980 290.71202 -3156.9705 -2724.5584 270.10884 11987.845 - 990 294.1994 -3159.3119 -2721.7126 170.74839 11988.632 - 1000 296.30827 -3159.9886 -2719.2525 111.31704 11989.423 - 1010 298.11182 -3162.4125 -2718.9938 43.393028 11990.216 - 1020 300.13855 -3164.2064 -2717.773 -12.748409 11991.01 - 1030 301.77549 -3165.4535 -2716.5853 -52.918946 11991.804 - 1040 301.81739 -3165.6705 -2716.7401 -62.734441 11992.597 - 1050 299.96075 -3164.1131 -2717.9442 -32.522236 11993.389 - 1060 297.33517 -3161.9967 -2719.7331 13.026899 11994.181 - 1070 295.37901 -3159.4479 -2720.094 57.477095 11994.973 - 1080 294.57279 -3158.7897 -2720.635 69.024694 11995.766 - 1090 294.53126 -3158.161 -2720.0681 70.729253 11996.561 - 1100 294.78167 -3158.6622 -2720.1968 53.113183 11997.358 - 1110 295.44514 -3159.5942 -2720.1419 23.659159 11998.157 - 1120 296.34769 -3158.989 -2718.1943 7.0749888 11998.956 - 1130 296.96741 -3159.8834 -2718.1669 -24.307782 11999.755 - 1140 297.14866 -3159.5393 -2717.5531 -35.952313 12000.554 - 1150 296.65307 -3157.6517 -2716.4027 -20.640781 12001.353 - 1160 295.43466 -3158.1316 -2718.6949 -21.813343 12002.151 - 1170 294.22226 -3155.8539 -2718.2205 8.7843352 12002.949 - 1180 293.95599 -3154.263 -2717.0258 24.066202 12003.748 - 1190 294.40427 -3153.1938 -2715.2898 28.028004 12004.547 - 1200 294.25803 -3152.2185 -2714.532 38.297821 12005.347 - 1210 292.38984 -3151.57 -2716.6623 64.721473 12006.148 - 1220 288.47062 -3148.773 -2719.6948 137.24289 12006.95 - 1230 283.54702 -3144.4636 -2722.7088 237.31274 12007.756 - 1240 280.07136 -3142.259 -2725.6741 297.40368 12008.567 - 1250 280.92022 -3142.93 -2725.0825 280.5534 12009.384 - 1260 286.77246 -3147.102 -2720.5497 174.66887 12010.207 - 1270 295.0101 -3152.7359 -2713.9308 28.332318 12011.035 - 1280 301.81626 -3156.142 -2707.2132 -76.90314 12011.863 - 1290 304.42777 -3158.7324 -2705.9192 -127.23047 12012.689 - 1300 302.4701 -3155.765 -2705.8636 -62.914832 12013.514 - 1310 296.78287 -3149.9635 -2708.5214 76.864349 12014.338 - 1320 289.04581 -3144.9167 -2714.9829 231.79858 12015.163 - 1330 281.97584 -3141.2835 -2721.8658 363.34052 12015.994 - 1340 277.91467 -3138.1316 -2724.7545 455.34458 12016.832 - 1350 277.05155 -3136.7757 -2724.6825 486.45017 12017.68 - 1360 278.57334 -3137.8083 -2723.4515 455.80734 12018.539 - 1370 281.91855 -3141.4719 -2722.1394 366.21195 12019.407 - 1380 286.94454 -3144.116 -2717.3078 261.81972 12020.284 - 1390 292.90045 -3149.9319 -2714.2646 106.76152 12021.166 - 1400 298.0863 -3153.7339 -2710.3531 -23.274603 12022.051 - 1410 301.25715 -3155.6774 -2707.5802 -113.98826 12022.935 - 1420 302.60595 -3155.9003 -2705.7969 -164.18791 12023.818 - 1430 302.97635 -3153.9692 -2703.3148 -172.76922 12024.697 - 1440 302.46895 -3154.5582 -2704.6586 -191.89553 12025.573 - 1450 301.27018 -3153.8588 -2705.7423 -183.60736 12026.445 - 1460 300.40382 -3153.2741 -2706.4462 -174.48003 12027.314 - 1470 300.50322 -3152.6057 -2705.6299 -170.18499 12028.179 - 1480 300.88234 -3152.6674 -2705.1277 -174.50707 12029.04 - 1490 300.33513 -3150.4814 -2703.7557 -143.3439 12029.898 - 1500 298.65844 -3148.9271 -2704.6953 -105.14814 12030.753 - 1510 296.86771 -3148.7377 -2707.1695 -76.730644 12031.607 - 1520 295.81326 -3148.8204 -2708.8206 -54.771618 12032.458 - 1530 295.26955 -3148.3591 -2709.168 -30.014617 12033.309 - 1540 294.79905 -3146.5074 -2708.0161 8.0533536 12034.159 - 1550 294.70934 -3145.8563 -2707.4985 27.691466 12035.01 - 1560 295.01506 -3145.3636 -2706.5511 39.22412 12035.861 - 1570 295.24618 -3146.3972 -2707.2409 30.522284 12036.714 - 1580 295.42602 -3147.1291 -2707.7053 21.680613 12037.567 - 1590 295.94615 -3147.8477 -2707.6502 6.3093885 12038.421 - 1600 297.11662 -3146.0177 -2704.0792 9.1978336 12039.275 - 1610 299.07301 -3147.653 -2702.8045 -36.744778 12040.13 - 1620 301.57339 -3150.8679 -2702.3004 -106.81483 12040.983 - 1630 303.83003 -3151.0122 -2699.088 -141.41442 12041.835 - 1640 305.19294 -3151.2987 -2697.3473 -168.37488 12042.685 - 1650 305.13221 -3150.6888 -2696.8277 -171.83059 12043.531 - 1660 303.2366 -3149.0107 -2697.9692 -146.28445 12044.373 - 1670 300.01071 -3147.8188 -2701.5756 -113.46518 12045.213 - 1680 297.24095 -3147.8818 -2705.7585 -101.88507 12046.05 - 1690 297.09697 -3147.2275 -2705.3183 -110.04612 12046.886 - 1700 299.4738 -3148.539 -2703.0944 -165.87494 12047.719 - 1710 301.66808 -3151.1649 -2702.4565 -235.11033 12048.549 - 1720 301.00131 -3151.1879 -2703.4713 -248.34988 12049.375 - 1730 297.40769 -3148.4279 -2706.0565 -201.3861 12050.195 - 1740 292.92738 -3145.8189 -2710.1117 -145.07176 12051.012 - 1750 289.74862 -3143.2409 -2712.2617 -97.712916 12051.825 - 1760 288.71864 -3142.0976 -2712.6505 -83.568135 12052.637 - 1770 289.50124 -3141.4803 -2710.8692 -90.213948 12053.447 - 1780 291.10444 -3143.0371 -2710.0413 -125.44031 12054.255 - 1790 292.21149 -3143.4467 -2708.8043 -138.65616 12055.061 - 1800 291.94379 -3141.5447 -2707.3005 -107.8037 12055.864 - 1810 290.40299 -3139.6373 -2707.6848 -59.275993 12056.664 - 1820 288.11651 -3138.2464 -2709.6949 -7.0578052 12057.464 - 1830 285.95431 -3136.4191 -2711.0837 47.475703 12058.264 - 1840 284.76756 -3135.5685 -2711.9983 74.963176 12059.065 - 1850 285.23262 -3135.9144 -2711.6525 63.313422 12059.868 - 1860 287.59513 -3136.7174 -2708.9414 16.900195 12060.673 - 1870 291.88365 -3139.837 -2705.6822 -81.947776 12061.477 - 1880 297.09674 -3142.4444 -2700.5355 -189.32901 12062.281 - 1890 301.6694 -3143.9302 -2695.2199 -277.9193 12063.08 - 1900 304.34357 -3145.6128 -2692.9248 -345.64008 12063.874 - 1910 304.49742 -3145.7353 -2692.8185 -364.44614 12064.66 - 1920 301.94365 -3143.366 -2694.2477 -321.77257 12065.439 - 1930 297.30708 -3140.5428 -2698.3211 -248.97865 12066.212 - 1940 292.3767 -3138.0382 -2703.1501 -175.58596 12066.979 - 1950 289.06842 -3135.4015 -2705.4341 -118.06956 12067.743 - 1960 288.54857 -3134.7919 -2705.5978 -113.35377 12068.504 - 1970 291.28654 -3136.4127 -2703.1461 -167.89284 12069.263 - 1980 296.77748 -3139.504 -2698.07 -263.87897 12070.018 - 1990 302.64215 -3144.3138 -2694.1565 -379.61612 12070.768 - 2000 305.92355 -3146.9865 -2691.9484 -442.37589 12071.511 - 2010 305.08383 -3144.9573 -2691.1682 -408.69411 12072.244 - 2020 301.30199 -3141.9778 -2693.814 -334.89532 12072.968 - 2030 297.71718 -3140.201 -2697.3693 -278.09509 12073.686 - 2040 296.3067 -3138.9519 -2698.2182 -250.5732 12074.398 - 2050 296.03805 -3137.3533 -2697.0191 -233.75655 12075.104 - 2060 294.89454 -3138.5396 -2699.9064 -243.39432 12075.806 - 2070 292.60624 -3137.316 -2702.0864 -217.54138 12076.502 - 2080 290.62022 -3136.5751 -2704.2996 -197.46574 12077.195 - 2090 289.84652 -3136.4546 -2705.3299 -193.82908 12077.883 - 2100 290.15123 -3134.0923 -2702.5144 -176.22548 12078.567 - 2110 291.20453 -3135.6908 -2702.5461 -211.70367 12079.247 - 2120 293.03103 -3136.8014 -2700.94 -252.07955 12079.923 - 2130 295.67424 -3138.7661 -2698.9731 -311.74782 12080.594 - 2140 298.82173 -3139.9155 -2695.4408 -368.35307 12081.258 - 2150 301.7621 -3142.6231 -2693.7748 -439.72132 12081.914 - 2160 303.68323 -3143.2778 -2691.572 -476.17297 12082.562 - 2170 303.51517 -3143.3383 -2691.8825 -480.44269 12083.199 - 2180 299.6028 -3140.2876 -2694.6511 -409.15659 12083.826 - 2190 290.86301 -3133.4724 -2700.8357 -250.62673 12084.444 - 2200 279.55596 -3126.1163 -2710.2979 -67.998936 12085.057 - 2210 271.64506 -3120.9667 -2716.9152 45.89101 12085.669 - 2220 272.72983 -3121.2877 -2715.6227 3.4479616 12086.282 - 2230 282.49476 -3126.8497 -2706.6602 -186.6063 12086.895 - 2240 295.84778 -3135.7978 -2695.7466 -448.35625 12087.504 - 2250 307.28595 -3144.0166 -2686.952 -674.72993 12088.103 - 2260 313.55793 -3146.5107 -2680.117 -771.38374 12088.689 - 2270 314.10145 -3145.7651 -2678.563 -757.24012 12089.258 - 2280 310.34308 -3144.0053 -2682.3935 -670.68242 12089.811 - 2290 303.66293 -3138.6839 -2687.0083 -503.71099 12090.351 - 2300 295.28158 -3133.4496 -2694.2406 -320.10236 12090.879 - 2310 287.39767 -3127.5323 -2700.0501 -141.33557 12091.401 - 2320 282.18015 -3124.2117 -2704.4901 -27.594372 12091.92 - 2330 280.29887 -3122.1247 -2705.2013 25.619316 12092.439 - 2340 281.74067 -3121.5251 -2702.4572 17.955746 12092.958 - 2350 285.61442 -3123.3435 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289.64743 -3123.2256 -2692.397 -232.8352 12107.508 - 2700 288.13648 -3122.7301 -2694.1489 -201.86254 12107.773 - 2710 289.54933 -3123.8265 -2693.1439 -223.66002 12108.033 - 2720 292.8969 -3127.6425 -2691.9805 -302.9934 12108.289 - 2730 296.3685 -3131.2832 -2690.4576 -391.34603 12108.539 - 2740 299.02763 -3131.3062 -2686.5253 -441.16215 12108.78 - 2750 301.13123 -3132.2426 -2684.3327 -498.9631 12109.012 - 2760 302.41017 -3133.2394 -2683.4272 -548.57358 12109.233 - 2770 302.12672 -3132.9723 -2683.5817 -566.37497 12109.443 - 2780 300.29595 -3132.3738 -2685.7063 -559.77918 12109.64 - 2790 297.45149 -3131.1728 -2688.7363 -529.10072 12109.826 - 2800 293.9791 -3129.2515 -2691.9798 -477.63274 12110 - 2810 290.44199 -3126.4968 -2694.4863 -412.51717 12110.164 - 2820 288.49956 -3126.7385 -2697.6173 -394.16057 12110.319 - 2830 290.36645 -3127.5043 -2695.6062 -418.6363 12110.466 - 2840 296.66358 -3130.96 -2689.6954 -517.2641 12110.604 - 2850 305.22723 -3137.8985 -2683.8961 -676.79937 12110.731 - 2860 312.09561 -3141.768 -2677.5494 -787.36177 12110.843 - 2870 314.36288 -3144.5339 -2676.943 -841.64297 12110.939 - 2880 312.2235 -3143.0507 -2678.6419 -802.00108 12111.017 - 2890 307.66379 -3138.8917 -2681.2651 -704.99552 12111.077 - 2900 303.04484 -3134.3033 -2683.5471 -599.53241 12111.123 - 2910 299.98224 -3132.4219 -2686.2211 -540.35736 12111.156 - 2920 299.80934 -3133.8227 -2687.8791 -551.28082 12111.176 - 2930 302.7027 -3136.3958 -2686.1484 -610.61865 12111.186 - 2940 306.40795 -3137.3205 -2681.5619 -664.80227 12111.182 - 2950 308.58448 -3139.2443 -2680.2483 -718.77132 12111.164 - 2960 309.3908 -3140.5639 -2680.3686 -751.01799 12111.13 - 2970 310.08167 -3140.7513 -2679.5283 -762.36653 12111.08 - 2980 310.49265 -3142.0559 -2680.2216 -774.7443 12111.014 - 2990 309.28099 -3141.7888 -2681.7568 -747.36238 12110.932 - 3000 305.60962 -3137.8961 -2683.3249 -652.66014 12110.833 - 3010 300.0649 -3133.3042 -2686.9804 -532.03187 12110.721 - 3020 294.46705 -3129.9918 -2691.9943 -430.34667 12110.597 - 3030 291.39405 -3129.0355 -2695.6089 -385.67591 12110.464 - 3040 292.00027 -3128.3829 -2694.0547 -384.04091 12110.322 - 3050 294.14221 -3129.3712 -2691.8569 -417.77887 12110.172 - 3060 294.70259 -3130.1301 -2691.7824 -436.08944 12110.014 - 3070 292.98525 -3128.5757 -2692.7823 -408.09587 12109.845 - 3080 290.65531 -3126.1826 -2693.8549 -365.05417 12109.669 - 3090 289.88035 -3124.3924 -2693.2173 -343.32861 12109.484 - 3100 291.63884 -3125.7531 -2691.9624 -377.20381 12109.292 - 3110 294.66531 -3127.6376 -2689.3452 -424.05612 12109.092 - 3120 296.57124 -3128.9725 -2687.8452 -449.25048 12108.883 - 3130 295.96766 -3129.1428 -2688.9133 -432.25495 12108.664 - 3140 293.56706 -3126.5619 -2689.9031 -364.12263 12108.437 - 3150 291.53672 -3126.0903 -2692.4515 -319.0526 12108.201 - 3160 290.59498 -3124.6994 -2692.4614 -272.38083 12107.959 - 3170 289.94421 -3124.1735 -2692.9035 -241.29597 12107.71 - 3180 289.52603 -3125.0023 -2694.3543 -233.95254 12107.457 - 3190 290.23612 -3124.8043 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-3130.3648 -2690.7728 406.07691 12045.401 - 4210 292.21914 -3128.2479 -2693.5941 494.60829 12044.589 - 4220 291.30651 -3125.5093 -2692.2129 556.83123 12043.788 - 4230 292.74868 -3127.6346 -2692.1931 530.90806 12042.998 - 4240 296.08528 -3131.1321 -2690.7277 458.53726 12042.219 - 4250 300.96581 -3134.9625 -2687.2987 361.01769 12041.45 - 4260 306.18307 -3138.9102 -2683.486 257.53958 12040.688 - 4270 310.22577 -3142.5357 -2681.0984 170.74776 12039.932 - 4280 312.70781 -3143.4507 -2678.3215 131.17739 12039.18 - 4290 315.4232 -3142.434 -2673.2659 114.29472 12038.43 - 4300 320.286 -3143.2454 -2666.8443 63.893017 12037.683 - 4310 326.975 -3148.1224 -2661.7718 -67.002632 12036.936 - 4320 331.99482 -3153.2778 -2659.4607 -144.4139 12036.188 - 4330 331.76521 -3153.0428 -2659.5671 -104.59152 12035.437 - 4340 325.91367 -3150.0515 -2665.2796 22.617259 12034.684 - 4350 317.76868 -3144.0094 -2671.3525 205.60956 12033.931 - 4360 311.42872 -3139.4963 -2676.2697 350.39184 12033.183 - 4370 308.68486 -3138.1627 -2679.0173 415.25766 12032.442 - 4380 309.18203 -3138.8385 -2678.9536 413.41627 12031.71 - 4390 311.95907 -3140.7217 -2676.7063 364.86183 12030.986 - 4400 315.84013 -3144.04 -2674.2518 282.23113 12030.27 - 4410 318.72789 -3145.946 -2671.8624 252.16767 12029.56 - 4420 318.64362 -3145.8356 -2671.8774 249.11498 12028.855 - 4430 314.72265 -3143.5993 -2675.4733 313.43873 12028.156 - 4440 307.96745 -3140.621 -2682.5428 417.43445 12027.463 - 4450 301.10468 -3136.5116 -2688.6412 535.13216 12026.779 - 4460 296.70824 -3133.5352 -2692.2042 612.15682 12026.107 - 4470 295.4916 -3133.1279 -2693.6066 621.89548 12025.447 - 4480 296.3343 -3133.556 -2692.7812 595.07867 12024.8 - 4490 297.54923 -3134.2576 -2691.6757 553.46317 12024.166 - 4500 298.94066 -3133.5106 -2688.859 521.96804 12023.544 - 4510 300.88771 -3135.4036 -2687.8559 457.65741 12022.932 - 4520 303.32495 -3137.7869 -2686.6141 390.50155 12022.33 - 4530 305.49204 -3139.3187 -2684.9225 343.34251 12021.736 - 4540 306.73285 -3139.9184 -2683.6765 324.83667 12021.15 - 4550 306.63092 -3140.597 -2684.5068 327.66447 12020.57 - 4560 305.21784 -3140.5898 -2686.6014 358.10942 12019.998 - 4570 302.95691 -3139.8325 -2689.2071 407.8002 12019.433 - 4580 301.34134 -3137.5736 -2689.3512 468.7482 12018.876 - 4590 301.99563 -3140.118 -2690.9224 454.55756 12018.329 - 4600 304.90371 -3143.5146 -2689.9934 407.28635 12017.792 - 4610 308.66875 -3145.1679 -2686.0465 368.0592 12017.264 - 4620 311.86742 -3147.597 -2683.7179 324.06449 12016.743 - 4630 312.99991 -3148.6642 -2683.1005 313.16179 12016.229 - 4640 310.9728 -3146.781 -2684.2325 362.43743 12015.722 - 4650 306.1531 -3142.2111 -2686.8316 463.26539 12015.222 - 4660 300.75125 -3138.7966 -2691.4519 551.45561 12014.732 - 4670 297.11189 -3136.2664 -2694.335 607.41585 12014.254 - 4680 295.9116 -3135.3779 -2695.2318 615.29774 12013.789 - 4690 296.59516 -3134.6742 -2693.5114 599.3367 12013.336 - 4700 298.40058 -3134.6515 -2690.8032 563.78609 12012.896 - 4710 301.55041 -3137.7118 -2689.1784 485.21448 12012.468 - 4720 306.4176 -3142.2859 -2686.5129 381.23398 12012.051 - 4730 312.34566 -3145.9298 -2681.3393 287.3279 12011.641 - 4740 317.5462 -3149.1829 -2676.857 215.22781 12011.238 - 4750 320.25857 -3153.7922 -2677.4318 160.28009 12010.839 - 4760 319.98967 -3154.2688 -2678.3084 186.03745 12010.443 - 4770 317.03254 -3152.0078 -2680.4459 269.32779 12010.052 - 4780 312.52819 -3149.0169 -2684.1549 372.14197 12009.666 - 4790 308.2429 -3145.662 -2687.174 468.76497 12009.288 - 4800 305.60969 -3143.507 -2688.9357 525.46483 12008.92 - 4810 305.42282 -3144.8379 -2690.5446 478.27286 12008.563 - 4820 307.86201 -3146.0426 -2688.1212 424.66716 12008.215 - 4830 311.5553 -3148.1311 -2684.7162 341.93864 12007.877 - 4840 314.44552 -3151.1107 -2683.3968 255.30391 12007.545 - 4850 315.02192 -3151.9413 -2683.37 216.01496 12007.22 - 4860 313.65398 -3152.7266 -2686.1901 198.93066 12006.898 - 4870 312.09938 -3149.9624 -2685.7382 227.52096 12006.581 - 4880 312.01208 -3148.625 -2684.5307 232.30893 12006.269 - 4890 313.92609 -3148.9614 -2682.0202 205.45171 12005.962 - 4900 317.01945 -3151.5779 -2680.0355 147.96507 12005.659 - 4910 319.1105 -3153.2881 -2678.6355 144.38569 12005.359 - 4920 318.72129 -3153.335 -2679.2613 159.51768 12005.062 - 4930 315.44354 -3150.3681 -2681.1697 240.06516 12004.769 - 4940 309.55912 -3146.6943 -2686.2486 354.26348 12004.481 - 4950 302.16322 -3143.2351 -2693.7902 475.29996 12004.201 - 4960 295.55493 -3139.0282 -2699.4126 586.22239 12003.931 - 4970 292.50844 -3137.5384 -2702.4543 620.20273 12003.673 - 4980 294.37852 -3140.1443 -2702.2785 550.93838 12003.427 - 4990 299.93164 -3143.0568 -2696.9312 435.98858 12003.194 - 5000 306.2746 -3148.5255 -2692.9652 283.91016 12002.969 -Loop time of 1.61538 on 1 procs for 5000 steps with 500 atoms - -Performance: 267.430 ns/day, 0.090 hours/ns, 3095.256 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.3043 | 1.3043 | 1.3043 | 0.0 | 80.74 -Bond | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.03 -Neigh | 0.025252 | 0.025252 | 0.025252 | 0.0 | 1.56 -Comm | 0.046347 | 0.046347 | 0.046347 | 0.0 | 2.87 -Output | 0.004765 | 0.004765 | 0.004765 | 0.0 | 0.29 -Modify | 0.17845 | 0.17845 | 0.17845 | 0.0 | 11.05 -Other | | 0.05587 | | | 3.46 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1626 ave 1626 max 1626 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 14730 ave 14730 max 14730 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 14730 -Ave neighs/atom = 29.46 -Ave special neighs/atom = 0 -Neighbor list builds = 26 -Dangerous builds = 0 - -#write_data lj-out.data -Total wall time: 0:00:01