diff --git a/examples/USER/misc/grem/lj-temper/.gitignore b/examples/USER/misc/grem/lj-temper/.gitignore new file mode 100644 index 0000000000..b9d170e84f --- /dev/null +++ b/examples/USER/misc/grem/lj-temper/.gitignore @@ -0,0 +1,2 @@ +/run.sh +/screen.* diff --git a/examples/USER/misc/grem/lj-temper/in.gREM-temper b/examples/USER/misc/grem/lj-temper/in.gREM-temper new file mode 100644 index 0000000000..3d614f8b50 --- /dev/null +++ b/examples/USER/misc/grem/lj-temper/in.gREM-temper @@ -0,0 +1,26 @@ +# LJ particles +variable lambda world 400 410 420 430 +variable rep world 1 2 3 4 +#variable walker world 1 2 3 4 + +variable T0 equal 300.0 +variable press equal 0.0 + +units real +atom_style full +pair_style lj/cut 5.0 + +read_data "lj.data" + +thermo 10 +thermo_style custom step temp pe etotal press vol + +timestep 1.0 + +fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 +fix fxgREM all grem ${lambda} -.01 -30000 fxnpt +thermo_modify press fxgREM_press + +grem 10000 1000 ${lambda} fxgREM fxnpt 10294 98392 + +#write_data lj-out.data diff --git a/examples/USER/misc/grem/lj-temper/lj.data b/examples/USER/misc/grem/lj-temper/lj.data new file mode 100644 index 0000000000..19804a122f --- /dev/null +++ b/examples/USER/misc/grem/lj-temper/lj.data @@ -0,0 +1,1022 @@ +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 0.0000000000000000e+00 1.5911015279715386e+00 3.7694942598732193e+00 4.8066424873559050e+00 1 0 0 +108 0 1 0.0000000000000000e+00 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b/examples/USER/misc/grem/lj-temper/log.lammps.0 @@ -0,0 +1,1083 @@ +LAMMPS (9 Nov 2016) +Processor partition = 0 +# LJ particles +variable lambda world 400 410 420 430 +variable rep world 1 2 3 4 +#variable walker world 1 2 3 4 + +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 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139.97658 11967.376 + 9720 303.93987 -3166.0978 -2714.0103 121.40133 11967.901 + 9730 305.72851 -3167.2735 -2712.5255 108.34671 11968.43 + 9740 306.8993 -3169.3603 -2712.8708 86.123309 11968.961 + 9750 306.84562 -3170.5132 -2714.1036 82.339174 11969.495 + 9760 305.28332 -3170.6792 -2716.5934 100.03299 11970.031 + 9770 302.36114 -3169.2944 -2719.5552 143.2519 11970.571 + 9780 298.77116 -3167.6022 -2723.2027 190.48164 11971.113 + 9790 295.51775 -3164.6781 -2725.1178 239.68198 11971.661 + 9800 293.6626 -3163.7117 -2726.9108 242.64278 11972.214 + 9810 294.13618 -3164.1311 -2726.6258 197.81149 11972.773 + 9820 296.9716 -3166.09 -2724.3672 106.4095 11973.336 + 9830 300.80292 -3168.9596 -2721.538 -8.3332441 11973.902 + 9840 303.8119 -3173.9216 -2722.0244 -137.15312 11974.469 + 9850 304.9145 -3173.4283 -2719.8911 -181.35967 11975.034 + 9860 304.36441 -3174.2217 -2721.5027 -214.78996 11975.596 + 9870 303.48349 -3172.2958 -2720.8871 -205.41691 11976.154 + 9880 303.40032 -3172.2024 -2720.9174 -218.04261 11976.708 + 9890 304.60348 -3174.0019 -2720.9273 -261.35352 11977.258 + 9900 306.77745 -3174.5914 -2718.2831 -300.40889 11977.804 + 9910 309.04034 -3176.421 -2716.7469 -353.78891 11978.343 + 9920 310.28193 -3177.9771 -2716.4562 -394.52185 11978.876 + 9930 310.02599 -3177.7633 -2716.6231 -399.98591 11979.401 + 9940 308.42122 -3177.1915 -2718.4383 -383.67139 11979.919 + 9950 305.56721 -3175.4089 -2720.9009 -334.82761 11980.429 + 9960 301.3332 -3173.1126 -2724.9023 -258.88237 11980.932 + 9970 295.6934 -3171.7353 -2731.9138 -173.54723 11981.431 + 9980 289.5911 -3167.0262 -2736.2814 -46.256166 11981.927 + 9990 285.54388 -3165.4944 -2740.7695 24.670732 11982.422 + 10000 285.58052 -3167.0156 -2742.2362 17.213393 11982.918 +Loop time of 3.1044 on 1 procs for 10000 steps with 500 atoms + +Performance: 278.314 ns/day, 0.086 hours/ns, 3221.231 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 | 2.4765 | 2.4765 | 2.4765 | 0.0 | 79.77 +Bond | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.03 +Neigh | 0.047002 | 0.047002 | 0.047002 | 0.0 | 1.51 +Comm | 0.087644 | 0.087644 | 0.087644 | 0.0 | 2.82 +Output | 0.0091796 | 0.0091796 | 0.0091796 | 0.0 | 0.30 +Modify | 0.33669 | 0.33669 | 0.33669 | 0.0 | 10.85 +Other | | 0.1465 | | | 4.72 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1588 ave 1588 max 1588 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 14723 ave 14723 max 14723 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14723 +Ave neighs/atom = 29.446 +Ave special neighs/atom = 0 +Neighbor list builds = 50 +Dangerous builds = 0 + +#write_data lj-out.data +Total wall time: 0:00:03 diff --git a/examples/USER/misc/grem/lj-temper/log.lammps.1 b/examples/USER/misc/grem/lj-temper/log.lammps.1 new file mode 100644 index 0000000000..327c7a1246 --- /dev/null +++ b/examples/USER/misc/grem/lj-temper/log.lammps.1 @@ -0,0 +1,1083 @@ +LAMMPS (9 Nov 2016) +Processor partition = 1 +# LJ particles +variable lambda world 400 410 420 430 +variable rep world 1 2 3 4 +#variable walker world 1 2 3 4 + +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 10000 1000 ${lambda} fxgREM fxnpt 10294 98392 +grem 10000 1000 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 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-3168.6594 -2723.0594 258.37949 11951.73 + 9050 299.07865 -3166.9869 -2722.1301 299.93091 11951.534 + 9060 300.75514 -3169.0833 -2721.7328 275.15223 11951.344 + 9070 303.58169 -3170.6716 -2719.1168 241.45424 11951.16 + 9080 305.29881 -3173.1925 -2719.0836 206.33285 11950.981 + 9090 304.32299 -3170.7926 -2718.1352 252.6714 11950.807 + 9100 300.45413 -3167.9414 -2721.0387 332.61828 11950.637 + 9110 294.91477 -3164.9697 -2726.3063 427.86128 11950.475 + 9120 289.90625 -3161.1868 -2729.9732 520.81591 11950.321 + 9130 287.4756 -3158.5556 -2730.9574 567.83903 11950.178 + 9140 288.17831 -3157.0723 -2728.4289 560.53439 11950.047 + 9150 291.81223 -3161.196 -2727.1475 452.21227 11949.927 + 9160 297.9854 -3166.8382 -2723.6075 296.17442 11949.817 + 9170 305.49259 -3171.1832 -2716.7861 140.98067 11949.713 + 9180 311.76065 -3177.4228 -2713.7024 -20.605866 11949.612 + 9190 314.65161 -3181.0291 -2713.0087 -115.0222 11949.511 + 9200 314.1292 -3180.2621 -2713.0187 -118.93367 11949.407 + 9210 311.60405 -3180.1965 -2716.7091 -99.838603 11949.301 + 9220 308.2546 -3176.5269 -2718.0215 -22.562037 11949.193 + 9230 304.54513 -3175.6302 -2722.6424 36.399758 11949.084 + 9240 300.77191 -3171.7976 -2724.4222 134.83476 11948.976 + 9250 297.44373 -3168.1451 -2725.7201 228.84122 11948.871 + 9260 295.14123 -3167.1849 -2728.1847 282.99638 11948.77 + 9270 293.97746 -3166.7612 -2729.492 317.35762 11948.676 + 9280 293.90443 -3166.4478 -2729.2873 335.29336 11948.587 + 9290 294.81292 -3167.4805 -2728.9686 324.41173 11948.506 + 9300 296.0145 -3167.6647 -2727.3656 316.50912 11948.432 + 9310 296.29934 -3169.0478 -2728.325 302.65673 11948.365 + 9320 295.11401 -3167.2918 -2728.332 337.46046 11948.304 + 9330 293.29202 -3164.8259 -2728.5762 385.16042 11948.25 + 9340 292.09456 -3165.6928 -2731.2243 390.09021 11948.203 + 9350 291.31163 -3163.9538 -2730.6499 418.34161 11948.166 + 9360 290.03909 -3161.2114 -2729.8003 457.34136 11948.137 + 9370 289.13686 -3160.1724 -2730.1032 466.31697 11948.117 + 9380 291.36655 -3161.0715 -2727.6858 421.6508 11948.108 + 9390 297.522 -3166.1711 -2723.6296 298.65869 11948.107 + 9400 304.49552 -3171.1919 -2718.2778 179.74196 11948.113 + 9410 307.78537 -3175.5978 -2717.7904 115.28797 11948.122 + 9420 305.1427 -3173.2037 -2719.3271 193.31205 11948.135 + 9430 297.95534 -3169.3277 -2726.1417 336.00429 11948.151 + 9440 290.14248 -3163.5653 -2732.0003 503.09326 11948.175 + 9450 285.4908 -3159.8934 -2735.2475 605.18211 11948.209 + 9460 286.06408 -3159.6248 -2734.1261 602.13534 11948.256 + 9470 291.62666 -3165.0953 -2731.3227 470.68015 11948.315 + 9480 299.61834 -3172.1392 -2726.4796 285.2639 11948.384 + 9490 306.739 -3176.9941 -2720.7431 125.46134 11948.459 + 9500 310.91883 -3180.3078 -2717.8396 7.9698516 11948.538 + 9510 312.67238 -3180.9966 -2715.9202 -56.468739 11948.616 + 9520 313.95138 -3180.9609 -2713.9821 -102.18373 11948.694 + 9530 315.07564 -3180.4199 -2711.7687 -131.44836 11948.77 + 9540 314.38482 -3180.3173 -2712.6937 -138.5079 11948.844 + 9550 310.98476 -3177.3896 -2714.8233 -78.54627 11948.914 + 9560 305.8372 -3173.8955 -2718.9859 16.124992 11948.984 + 9570 300.26581 -3169.0535 -2722.4309 142.01717 11949.053 + 9580 295.16618 -3166.3859 -2727.3486 248.61521 11949.126 + 9590 291.24693 -3161.913 -2728.7053 365.40774 11949.204 + 9600 289.69977 -3162.7897 -2731.8833 396.46921 11949.29 + 9610 291.53219 -3165.6428 -2732.0107 366.27323 11949.384 + 9620 296.48065 -3171.0815 -2730.089 269.74999 11949.486 + 9630 302.68913 -3173.3301 -2723.1029 190.2297 11949.594 + 9640 307.86073 -3176.9512 -2719.0317 101.50328 11949.706 + 9650 310.98729 -3179.0044 -2716.4344 49.807942 11949.821 + 9660 312.25383 -3180.1453 -2715.6914 28.681013 11949.936 + 9670 311.99123 -3178.7665 -2714.7032 53.962747 11950.053 + 9680 310.20263 -3177.4983 -2716.0954 95.702317 11950.171 + 9690 307.26466 -3174.8997 -2717.8668 164.05967 11950.291 + 9700 304.0194 -3172.4793 -2720.2735 232.17933 11950.415 + 9710 301.27172 -3171.3328 -2723.214 277.68901 11950.544 + 9720 299.85361 -3170.5941 -2724.5846 300.53122 11950.678 + 9730 300.60525 -3171.643 -2724.5154 279.54276 11950.819 + 9740 303.17078 -3173.5722 -2722.6287 231.72539 11950.967 + 9750 305.5349 -3175.0955 -2720.6355 190.95058 11951.119 + 9760 305.83529 -3175.3016 -2720.3948 185.41238 11951.276 + 9770 303.65021 -3173.367 -2721.7103 228.13796 11951.437 + 9780 299.81475 -3170.5341 -2724.5823 297.90934 11951.603 + 9790 295.65959 -3167.741 -2727.9698 370.82491 11951.776 + 9800 292.4245 -3165.3346 -2730.3753 429.62856 11951.956 + 9810 290.18041 -3163.6229 -2732.0015 468.74701 11952.146 + 9820 287.97226 -3162.1962 -2733.8593 497.37598 11952.346 + 9830 285.86198 -3159.9193 -2734.7213 523.09826 11952.557 + 9840 285.77482 -3159.1928 -2734.1244 500.28162 11952.779 + 9850 290.22497 -3163.6226 -2731.935 371.07334 11953.011 + 9860 299.01727 -3170.5756 -2725.8101 173.96576 11953.251 + 9870 307.95276 -3176.9735 -2718.9171 -10.077063 11953.496 + 9880 312.09278 -3181.0519 -2716.8376 -110.6734 11953.74 + 9890 309.83881 -3178.005 -2717.1433 -56.033852 11953.984 + 9900 303.28231 -3174.959 -2723.8495 53.541143 11954.226 + 9910 296.5472 -3168.5039 -2727.4124 212.13427 11954.47 + 9920 292.74067 -3166.2158 -2730.7862 299.94596 11954.719 + 9930 292.27212 -3166.6641 -2731.9314 322.45349 11954.974 + 9940 293.79892 -3167.592 -2730.5884 313.81526 11955.236 + 9950 295.68526 -3168.7709 -2728.9614 293.39957 11955.505 + 9960 296.45398 -3169.4283 -2728.4755 286.13518 11955.781 + 9970 295.28187 -3167.1393 -2727.9299 327.72321 11956.063 + 9980 292.46983 -3166.1984 -2731.1717 368.01395 11956.352 + 9990 289.30448 -3163.4299 -2733.1114 428.95905 11956.65 + 10000 287.2552 -3162.6278 -2735.3575 452.79176 11956.957 +Loop time of 3.10443 on 1 procs for 10000 steps with 500 atoms + +Performance: 278.312 ns/day, 0.086 hours/ns, 3221.203 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 | 2.4965 | 2.4965 | 2.4965 | 0.0 | 80.42 +Bond | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.02 +Neigh | 0.045778 | 0.045778 | 0.045778 | 0.0 | 1.47 +Comm | 0.088198 | 0.088198 | 0.088198 | 0.0 | 2.84 +Output | 0.0088649 | 0.0088649 | 0.0088649 | 0.0 | 0.29 +Modify | 0.34064 | 0.34064 | 0.34064 | 0.0 | 10.97 +Other | | 0.1237 | | | 3.99 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1617 ave 1617 max 1617 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 14758 ave 14758 max 14758 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14758 +Ave neighs/atom = 29.516 +Ave special neighs/atom = 0 +Neighbor list builds = 49 +Dangerous builds = 0 + +#write_data lj-out.data +Total wall time: 0:00:03 diff --git a/examples/USER/misc/grem/lj-temper/log.lammps.2 b/examples/USER/misc/grem/lj-temper/log.lammps.2 new file mode 100644 index 0000000000..e3e1c0b526 --- /dev/null +++ b/examples/USER/misc/grem/lj-temper/log.lammps.2 @@ -0,0 +1,1083 @@ +LAMMPS (9 Nov 2016) +Processor partition = 2 +# LJ particles +variable lambda world 400 410 420 430 +variable rep world 1 2 3 4 +#variable walker world 1 2 3 4 + +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 420 -.01 -30000 fxnpt +thermo_modify press fxgREM_press + +grem 10000 1000 ${lambda} fxgREM fxnpt 10294 98392 +grem 10000 1000 420 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 24.214083 11950.115 + 10 309.93148 -3181.097 -2720.0974 -55.667533 11950.115 + 20 308.46923 -3181.9702 -2723.1456 -30.85997 11950.114 + 30 301.35966 -3176.8833 -2728.6337 128.09553 11950.112 + 40 291.05158 -3169.9188 -2737.0016 342.27782 11950.114 + 50 281.87869 -3162.6269 -2743.3537 541.69214 11950.123 + 60 277.57634 -3158.2059 -2745.3322 648.86807 11950.143 + 70 278.5007 -3159.0273 -2744.7786 632.43378 11950.176 + 80 281.97364 -3161.5034 -2742.089 561.32943 11950.223 + 90 284.61374 -3164.006 -2740.6646 492.43614 11950.281 + 100 284.5914 -3164.1094 -2740.8012 474.97289 11950.351 + 110 282.48537 -3161.3303 -2741.1547 513.55124 11950.43 + 120 279.87211 -3160.5345 -2744.2459 540.66145 11950.52 + 130 278.23648 -3160.7339 -2746.8782 552.75438 11950.622 + 140 278.35466 -3161.4602 -2747.4287 545.82899 11950.735 + 150 280.09383 -3162.3485 -2745.7301 526.21227 11950.859 + 160 281.91123 -3163.9527 -2744.6311 503.4724 11950.995 + 170 281.63083 -3161.8718 -2742.9673 545.71374 11951.142 + 180 278.38191 -3158.2134 -2744.1414 635.58015 11951.3 + 190 273.59957 -3153.2689 -2746.3103 754.50891 11951.471 + 200 269.70149 -3148.5932 -2747.4327 858.70354 11951.659 + 210 268.5542 -3149.5325 -2750.0785 868.52386 11951.864 + 220 270.58377 -3151.9341 -2749.4613 824.46411 11952.087 + 230 275.25881 -3156.0554 -2746.6288 730.72823 11952.328 + 240 281.48176 -3159.8903 -2741.2075 624.16695 11952.584 + 250 287.45228 -3164.453 -2736.8895 516.60051 11952.853 + 260 290.99746 -3167.583 -2734.7464 455.87347 11953.133 + 270 291.12144 -3167.8753 -2734.8542 469.20862 11953.423 + 280 288.22803 -3164.978 -2736.2606 555.19205 11953.723 + 290 283.67805 -3160.9648 -2739.0152 672.83441 11954.035 + 300 279.173 -3158.1715 -2742.9228 772.66265 11954.36 + 310 276.2402 -3155.2423 -2744.356 848.32678 11954.702 + 320 275.7298 -3154.6574 -2744.5302 859.37884 11955.062 + 330 277.7988 -3156.2715 -2743.0668 804.27127 11955.44 + 340 282.23427 -3160.8438 -2741.0417 678.6546 11955.835 + 350 288.29487 -3165.1865 -2736.3697 527.81522 11956.244 + 360 294.93363 -3170.8813 -2732.1899 350.24747 11956.664 + 370 300.91415 -3174.2367 -2726.6497 206.96897 11957.092 + 380 304.79285 -3175.3508 -2721.9945 118.84706 11957.524 + 390 305.11396 -3175.3666 -2721.5327 92.440246 11957.959 + 400 301.07177 -3170.786 -2722.9645 175.14311 11958.397 + 410 293.15441 -3163.2962 -2727.2512 340.12844 11958.838 + 420 283.47113 -3156.1912 -2734.5494 523.85602 11959.287 + 430 275.48291 -3150.8901 -2741.1302 670.23964 11959.746 + 440 272.20173 -3150.4435 -2745.564 710.22963 11960.22 + 450 274.19268 -3153.8216 -2745.9808 648.10075 11960.708 + 460 279.15498 -3157.1917 -2741.9698 551.43229 11961.21 + 470 283.77194 -3160.4303 -2738.3411 459.2757 11961.724 + 480 285.72468 -3161.0015 -2736.0077 427.63008 11962.248 + 490 284.66097 -3159.6947 -2736.2831 452.18995 11962.781 + 500 282.6535 -3157.6789 -2737.2532 499.89449 11963.324 + 510 282.36154 -3157.0811 -2737.0898 517.34123 11963.877 + 520 285.23939 -3160.1817 -2735.9097 462.78872 11964.441 + 530 290.29666 -3162.9426 -2731.1483 389.70139 11965.015 + 540 294.62604 -3165.81 -2727.5761 320.77909 11965.597 + 550 295.97036 -3167.4794 -2727.246 290.92205 11966.187 + 560 294.39852 -3164.195 -2726.2995 342.90288 11966.783 + 570 291.37741 -3160.8721 -2727.4703 407.44122 11967.386 + 580 289.35147 -3160.1386 -2729.7502 432.03724 11967.998 + 590 289.94647 -3159.1414 -2727.868 436.621 11968.619 + 600 291.53037 -3159.8031 -2726.1737 418.78931 11969.25 + 610 290.71088 -3158.3931 -2725.9827 452.67516 11969.89 + 620 285.8929 -3153.0568 -2727.8128 572.08649 11970.539 + 630 278.59477 -3147.7036 -2733.315 714.63915 11971.201 + 640 272.36005 -3143.0195 -2737.9046 834.7565 11971.877 + 650 270.05966 -3141.6849 -2739.9917 871.38428 11972.571 + 660 272.32623 -3144.04 -2738.9754 815.1718 11973.284 + 670 277.58484 -3147.9773 -2735.0909 707.23905 11974.013 + 680 283.54055 -3152.693 -2730.9479 582.574 11974.758 + 690 288.26314 -3154.8996 -2726.13 500.01362 11975.515 + 700 290.85915 -3157.87 -2725.239 433.86528 11976.283 + 710 291.78727 -3158.1364 -2724.125 418.12721 11977.06 + 720 291.86769 -3158.4211 -2724.2901 413.57089 11977.846 + 730 291.16591 -3157.5904 -2724.5032 429.5853 11978.64 + 740 289.41307 -3158.4697 -2727.9897 435.4035 11979.444 + 750 286.70211 -3156.6526 -2730.205 476.21161 11980.258 + 760 283.45088 -3155.0906 -2733.4789 512.50343 11981.081 + 770 280.35756 -3152.199 -2735.1884 552.43825 11981.916 + 780 278.47648 -3150.219 -2736.0064 560.44466 11982.762 + 790 278.70803 -3149.955 -2735.398 519.50091 11983.62 + 800 281.37349 -3151.2496 -2732.7279 430.06482 11984.489 + 810 286.25032 -3153.9394 -2728.1638 301.30967 11985.368 + 820 292.3076 -3158.8239 -2724.0385 139.60839 11986.252 + 830 297.88584 -3163.4735 -2720.3909 -6.0741245 11987.14 + 840 301.03218 -3165.7613 -2717.9987 -88.810764 11988.029 + 850 300.60778 -3164.1803 -2717.049 -76.965244 11988.916 + 860 296.78437 -3161.7538 -2720.3096 -4.6170162 11989.801 + 870 290.85115 -3158.0106 -2725.3915 119.58378 11990.687 + 880 284.53566 -3151.8834 -2728.6582 288.33618 11991.575 + 890 279.17382 -3148.7138 -2733.4639 424.21743 11992.47 + 900 275.54485 -3147.636 -2737.784 523.46606 11993.373 + 910 273.36388 -3145.9377 -2739.3296 612.87687 11994.288 + 920 271.63624 -3145.6322 -2741.5939 675.7542 11995.216 + 930 269.68627 -3142.9221 -2741.7842 755.74698 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455.99733 11995.951 + 8880 300.57922 -3145.8216 -2698.7328 471.58455 11996.563 + 8890 300.97561 -3146.9019 -2699.2235 461.92901 11997.185 + 8900 303.234 -3147.5393 -2696.5017 435.51668 11997.818 + 8910 305.45041 -3149.0673 -2694.7329 395.98699 11998.461 + 8920 306.04983 -3148.7232 -2693.4972 389.97298 11999.112 + 8930 304.62819 -3146.2023 -2693.091 425.58591 11999.773 + 8940 302.14963 -3145.3902 -2695.9655 452.37994 12000.443 + 8950 300.01843 -3143.9172 -2697.6625 483.69397 12001.123 + 8960 299.03498 -3143.4403 -2698.6485 494.15438 12001.814 + 8970 299.07168 -3144.5203 -2699.6738 480.37666 12002.516 + 8980 299.39126 -3144.7613 -2699.4395 475.21272 12003.229 + 8990 299.64887 -3144.5589 -2698.8539 478.20332 12003.952 + 9000 299.1247 -3145.0872 -2700.1619 481.30893 12004.686 + 9010 297.52992 -3144.1507 -2701.5974 508.47791 12005.432 + 9020 296.3998 -3143.4329 -2702.5606 524.7926 12006.188 + 9030 296.99702 -3141.1184 -2699.3578 538.62581 12006.956 + 9040 298.21166 -3142.0274 -2698.4601 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12022.357 + 9220 301.62271 -3141.1848 -2692.5439 140.12412 12023.268 + 9230 306.99434 -3144.0273 -2687.3965 37.961883 12024.183 + 9240 311.61752 -3149.0687 -2685.5612 -76.274111 12025.099 + 9250 313.43257 -3150.555 -2684.3478 -118.18147 12026.015 + 9260 311.55517 -3150.3177 -2686.903 -99.404297 12026.93 + 9270 306.60156 -3146.5932 -2690.5466 -10.883228 12027.843 + 9280 300.57601 -3144.0381 -2696.9541 72.056174 12028.757 + 9290 295.8642 -3138.5256 -2698.4501 169.34519 12029.673 + 9300 293.66941 -3137.4029 -2700.5919 188.10382 12030.593 + 9310 293.49967 -3139.117 -2702.5585 153.75725 12031.518 + 9320 293.69056 -3137.9412 -2701.0988 148.09245 12032.448 + 9330 293.90253 -3137.8313 -2700.6736 133.46964 12033.381 + 9340 295.55413 -3140.5115 -2700.8971 80.424788 12034.318 + 9350 298.68339 -3142.3292 -2698.0603 29.690032 12035.257 + 9360 301.37461 -3144.737 -2696.4651 -17.749624 12036.198 + 9370 302.11423 -3145.5474 -2696.1754 -26.22186 12037.139 + 9380 301.22889 -3147.5036 -2699.4484 -30.014142 12038.08 + 9390 299.99488 -3145.5195 -2699.2999 13.818683 12039.022 + 9400 299.04298 -3143.3531 -2698.5494 55.136442 12039.965 + 9410 297.98386 -3142.6861 -2699.4577 78.090551 12040.91 + 9420 295.83367 -3139.2257 -2699.1955 138.8359 12041.857 + 9430 292.39662 -3136.6383 -2701.7205 199.63323 12042.808 + 9440 288.83721 -3133.3022 -2703.6787 267.2368 12043.764 + 9450 286.89738 -3129.996 -2703.2579 316.87316 12044.726 + 9460 287.22457 -3131.5491 -2704.3243 290.21832 12045.696 + 9470 288.77109 -3131.2552 -2701.7301 269.38956 12046.673 + 9480 290.27453 -3132.5046 -2700.7433 228.8982 12047.657 + 9490 291.18239 -3134.3579 -2701.2461 184.28481 12048.646 + 9500 291.70684 -3136.048 -2702.1562 142.38189 12049.64 + 9510 292.20957 -3136.0158 -2701.3762 117.17887 12050.638 + 9520 292.66958 -3137.3949 -2702.0711 75.151217 12051.639 + 9530 292.79371 -3138.3892 -2702.8807 39.715376 12052.643 + 9540 292.98817 -3138.9099 -2703.1122 8.8096998 12053.649 + 9550 294.55278 -3139.9299 -2701.805 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294.7021 -3133.9038 -2695.5568 -172.62063 12086.829 + 9900 295.54828 -3133.5923 -2693.9866 -207.05005 12087.729 + 9910 296.30831 -3133.3455 -2692.6093 -243.13198 12088.626 + 9920 297.53071 -3132.1316 -2689.5772 -273.26772 12089.518 + 9930 299.31067 -3135.8024 -2690.6005 -361.28573 12090.405 + 9940 301.32155 -3139.1195 -2690.9266 -445.8427 12091.284 + 9950 303.26507 -3141.2059 -2690.1221 -512.12322 12092.156 + 9960 304.62985 -3142.462 -2689.3482 -557.80048 12093.017 + 9970 304.71733 -3143.8127 -2690.5688 -585.32327 12093.867 + 9980 302.79215 -3141.6801 -2691.2997 -549.31453 12094.705 + 9990 298.76705 -3137.9719 -2693.5785 -471.44792 12095.532 + 10000 293.75232 -3132.9975 -2696.0631 -368.66716 12096.35 +Loop time of 3.10443 on 1 procs for 10000 steps with 500 atoms + +Performance: 278.312 ns/day, 0.086 hours/ns, 3221.203 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 | 2.4894 | 2.4894 | 2.4894 | 0.0 | 80.19 +Bond | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.02 +Neigh | 0.050449 | 0.050449 | 0.050449 | 0.0 | 1.63 +Comm | 0.088304 | 0.088304 | 0.088304 | 0.0 | 2.84 +Output | 0.008996 | 0.008996 | 0.008996 | 0.0 | 0.29 +Modify | 0.34342 | 0.34342 | 0.34342 | 0.0 | 11.06 +Other | | 0.1231 | | | 3.97 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1606 ave 1606 max 1606 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 14592 ave 14592 max 14592 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14592 +Ave neighs/atom = 29.184 +Ave special neighs/atom = 0 +Neighbor list builds = 54 +Dangerous builds = 0 + +#write_data lj-out.data +Total wall time: 0:00:03 diff --git a/examples/USER/misc/grem/lj-temper/log.lammps.3 b/examples/USER/misc/grem/lj-temper/log.lammps.3 new file mode 100644 index 0000000000..042130d52a --- /dev/null +++ b/examples/USER/misc/grem/lj-temper/log.lammps.3 @@ -0,0 +1,1083 @@ +LAMMPS (9 Nov 2016) +Processor partition = 3 +# LJ particles +variable lambda world 400 410 420 430 +variable rep world 1 2 3 4 +#variable walker world 1 2 3 4 + +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 430 -.01 -30000 fxnpt +thermo_modify press fxgREM_press + +grem 10000 1000 ${lambda} fxgREM fxnpt 10294 98392 +grem 10000 1000 430 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 82.192012 11950.115 + 10 309.09239 -3180.765 -2721.0135 14.123149 11950.115 + 20 306.22627 -3180.4397 -2724.9513 72.972842 11950.116 + 30 297.5645 -3174.0196 -2731.415 274.86848 11950.119 + 40 285.72479 -3164.9229 -2739.929 543.83056 11950.129 + 50 275.01704 -3156.2084 -2747.1414 789.54221 11950.149 + 60 269.25794 -3151.3294 -2750.8286 927.05094 11950.186 + 70 269.20437 -3150.0957 -2749.6746 948.58284 11950.242 + 80 272.47054 -3153.231 -2747.9517 873.10809 11950.318 + 90 275.67098 -3156.0426 -2746.0029 794.18206 11950.412 + 100 276.48025 -3156.5429 -2745.2994 762.47574 11950.524 + 110 274.94766 -3154.7661 -2745.8023 782.79082 11950.651 + 120 272.42404 -3153.5077 -2748.2976 812.89769 11950.795 + 130 270.41852 -3152.1378 -2749.9107 844.59704 11950.956 + 140 269.90856 -3152.617 -2751.1485 844.71173 11951.135 + 150 271.0881 -3154.3124 -2751.0894 817.54382 11951.332 + 160 273.1008 -3155.622 -2749.4053 791.14157 11951.545 + 170 274.04857 -3155.6809 -2748.0544 793.75569 11951.776 + 180 272.42778 -3153.1488 -2747.9331 853.71127 11952.023 + 190 268.49694 -3148.2364 -2748.8676 964.00144 11952.289 + 200 264.18449 -3143.6767 -2750.7223 1072.9302 11952.575 + 210 261.56633 -3140.9963 -2751.9362 1139.237 11952.883 + 220 261.81391 -3142.9728 -2753.5445 1119.0684 11953.215 + 230 264.77735 -3144.8796 -2751.0434 1065.7559 11953.571 + 240 269.76901 -3148.9329 -2747.6719 964.96713 11953.949 + 250 275.56217 -3153.7539 -2743.8761 848.08668 11954.347 + 260 280.47241 -3158.3887 -2741.2073 748.08729 11954.763 + 270 282.8591 -3160.3418 -2739.6103 711.16615 11955.195 + 280 282.28694 -3159.5238 -2739.6433 744.19728 11955.642 + 290 279.35172 -3157.4688 -2741.9543 822.22771 11956.105 + 300 275.2133 -3154.0523 -2744.6934 929.21018 11956.585 + 310 271.23061 -3150.1043 -2746.6694 1035.2735 11957.085 + 320 268.68744 -3145.9939 -2746.3417 1117.7436 11957.606 + 330 268.32768 -3145.9956 -2746.8785 1117.1887 11958.151 + 340 270.4172 -3149.0055 -2746.7804 1042.2337 11958.719 + 350 274.76838 -3152.5049 -2743.8077 923.5507 11959.31 + 360 280.77939 -3157.195 -2739.5569 763.40549 11959.919 + 370 287.37988 -3162.4842 -2735.0284 584.86782 11960.545 + 380 293.29727 -3166.4323 -2730.1749 430.22316 11961.184 + 390 297.19019 -3168.7504 -2726.7025 324.02683 11961.831 + 400 297.87359 -3169.0211 -2725.9567 288.19178 11962.486 + 410 294.70501 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601.1822 11976.629 + 590 282.00195 -3150.5294 -2731.0729 659.63138 11977.548 + 600 281.07995 -3150.2529 -2732.1677 665.6444 11978.482 + 610 282.37973 -3149.5165 -2729.498 656.17415 11979.429 + 620 283.70097 -3149.5842 -2727.6005 642.71272 11980.391 + 630 282.38557 -3148.3225 -2728.2953 676.45404 11981.367 + 640 277.75976 -3143.8874 -2730.7408 781.72009 11982.357 + 650 271.64673 -3138.6601 -2734.6062 908.96181 11983.363 + 660 267.14415 -3134.3307 -2736.974 1005.5708 11984.389 + 670 266.23184 -3132.6128 -2736.6131 1029.5903 11985.436 + 680 268.81829 -3136.5835 -2736.7367 948.57921 11986.505 + 690 273.2952 -3141.0057 -2734.4998 840.65282 11987.594 + 700 277.66587 -3144.4184 -2731.4115 744.75021 11988.701 + 710 280.69993 -3145.5689 -2728.049 690.0324 11989.823 + 720 282.18531 -3146.0014 -2726.2721 662.7098 11990.961 + 730 282.76029 -3147.9335 -2727.349 631.52125 11992.113 + 740 283.11936 -3147.3262 -2726.2076 632.33233 11993.278 + 750 283.31852 -3147.7716 -2726.3568 623.26899 11994.457 + 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-3126.0242 -2663.3959 800.51939 12033.212 + 8720 310.90095 -3126.3456 -2663.904 795.36369 12033.401 + 8730 312.02007 -3127.5315 -2663.4253 771.6531 12033.606 + 8740 314.07026 -3128.4108 -2661.2551 746.95141 12033.828 + 8750 314.77539 -3127.69 -2659.4854 758.43681 12034.067 + 8760 311.88008 -3124.3552 -2660.4572 839.22394 12034.321 + 8770 305.84611 -3119.8256 -2664.9027 967.69532 12034.594 + 8780 299.38588 -3115.0916 -2669.7777 1100.9725 12034.887 + 8790 295.38097 -3112.7208 -2673.364 1174.0352 12035.203 + 8800 295.56303 -3112.6411 -2673.0135 1165.6438 12035.545 + 8810 299.75651 -3115.2403 -2669.3752 1073.1189 12035.911 + 8820 306.32047 -3119.9945 -2664.366 924.99129 12036.3 + 8830 312.83335 -3125.6273 -2660.3114 765.60421 12036.709 + 8840 317.44957 -3130.007 -2657.8248 641.44931 12037.134 + 8850 319.65762 -3131.2774 -2655.8109 583.10443 12037.574 + 8860 319.63566 -3132.3465 -2656.9126 558.6352 12038.026 + 8870 317.90518 -3128.2376 -2655.3777 618.55018 12038.49 + 8880 315.26054 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-3123.897 -2662.4453 789.82952 12049.613 + 9060 314.42228 -3126.2547 -2658.5754 716.17966 12050.406 + 9070 315.58894 -3126.8551 -2657.4405 698.55756 12051.216 + 9080 313.89464 -3124.3798 -2657.4853 751.85691 12052.041 + 9090 310.9028 -3120.2151 -2657.7708 846.37373 12052.882 + 9100 307.66193 -3116.2503 -2658.6265 948.73344 12053.741 + 9110 303.85399 -3114.7297 -2662.7699 1035.0972 12054.621 + 9120 298.44583 -3112.3296 -2668.4141 1146.7876 12055.524 + 9130 291.4417 -3106.9463 -2673.4489 1301.6904 12056.451 + 9140 284.62907 -3103.6937 -2680.3295 1420.1 12057.406 + 9150 280.80748 -3101.2527 -2683.5729 1485.6252 12058.392 + 9160 281.12604 -3102.2467 -2684.0931 1457.0018 12059.41 + 9170 284.08997 -3104.0361 -2681.4738 1378.7957 12060.459 + 9180 287.52471 -3106.0614 -2678.3902 1281.5282 12061.538 + 9190 290.74191 -3106.7258 -2674.2692 1193.9882 12062.645 + 9200 294.02124 -3107.5664 -2670.2321 1102.0607 12063.778 + 9210 296.96946 -3109.721 -2668.0014 1000.5223 12064.935 + 9220 298.62847 -3109.2657 -2665.0785 941.57982 12066.113 + 9230 298.51564 -3108.9674 -2664.948 901.56761 12067.313 + 9240 296.71443 -3108.6342 -2667.294 881.41259 12068.532 + 9250 294.4428 -3106.4829 -2668.5215 885.8072 12069.77 + 9260 293.76326 -3104.8128 -2667.8623 867.31103 12071.028 + 9270 296.05954 -3109.3329 -2668.9668 751.12528 12072.305 + 9280 301.24238 -3114.311 -2666.2358 602.43699 12073.598 + 9290 308.3735 -3119.6613 -2660.9791 435.89206 12074.904 + 9300 315.57347 -3123.7485 -2654.3569 291.84247 12076.22 + 9310 320.76698 -3127.9355 -2650.8189 179.11297 12077.543 + 9320 322.70952 -3131.2348 -2651.2288 119.35996 12078.871 + 9330 321.70512 -3129.6827 -2651.1707 149.00302 12080.202 + 9340 319.21967 -3128.1317 -2653.3166 194.47703 12081.537 + 9350 317.12754 -3126.9018 -2655.1986 229.67289 12082.876 + 9360 316.38766 -3126.3618 -2655.7592 240.61069 12084.221 + 9370 316.37127 -3123.9067 -2653.3284 262.10995 12085.571 + 9380 315.97175 -3122.07 -2652.0859 278.74028 12086.928 + 9390 314.69135 -3121.1084 -2653.0288 293.55795 12088.291 + 9400 312.74066 -3120.795 -2655.617 306.13509 12089.661 + 9410 310.60404 -3119.8125 -2657.8125 326.08953 12091.038 + 9420 308.44208 -3116.4453 -2657.6611 371.78704 12092.423 + 9430 305.95688 -3114.9251 -2659.8375 400.39594 12093.816 + 9440 303.29147 -3114.0507 -2662.9276 424.05927 12095.218 + 9450 301.5182 -3112.9717 -2664.4863 440.82856 12096.63 + 9460 301.7596 -3113.3688 -2664.5243 422.27292 12098.052 + 9470 303.35797 -3113.6707 -2662.4487 390.8908 12099.484 + 9480 304.68446 -3112.8313 -2659.6363 373.94695 12100.924 + 9490 304.7541 -3111.9094 -2658.6108 369.98457 12102.373 + 9500 303.31775 -3111.6259 -2660.4638 373.22148 12103.831 + 9510 300.60041 -3111.1082 -2663.9879 389.74984 12105.298 + 9520 297.76253 -3108.5209 -2665.6217 425.93662 12106.773 + 9530 296.65505 -3107.7142 -2666.4623 420.52081 12108.258 + 9540 298.20519 -3108.8965 -2665.3389 360.8735 12109.753 + 9550 302.26125 -3112.735 -2663.1442 244.08195 12111.256 + 9560 307.69442 -3117.9341 -2660.262 99.994737 12112.764 + 9570 312.74317 -3122.8228 -2657.641 -27.816835 12114.276 + 9580 315.20355 -3124.0649 -2655.2236 -75.911865 12115.788 + 9590 313.68902 -3121.8645 -2655.2759 -33.727977 12117.298 + 9600 308.9453 -3115.7746 -2656.2419 93.512119 12118.809 + 9610 302.73028 -3109.4395 -2659.1512 240.60465 12120.322 + 9620 296.76357 -3104.0972 -2662.6839 368.20401 12121.841 + 9630 292.42974 -3101.1115 -2666.1444 440.77538 12123.368 + 9640 290.73046 -3101.0212 -2668.5816 438.18529 12124.906 + 9650 292.40677 -3103.2297 -2668.2968 360.59489 12126.453 + 9660 297.26387 -3105.0823 -2662.9249 243.81353 12128.008 + 9670 303.71405 -3110.8304 -2659.0788 65.909357 12129.57 + 9680 309.06407 -3114.5155 -2654.8061 -72.966884 12131.133 + 9690 310.93007 -3114.8835 -2652.3986 -132.28866 12132.695 + 9700 309.29983 -3113.643 -2653.583 -130.8982 12134.256 + 9710 306.71141 -3110.3234 -2654.1134 -90.684412 12135.814 + 9720 306.09123 -3109.5013 -2654.2138 -92.011293 12137.371 + 9730 308.05692 -3110.485 -2652.2737 -133.56728 12138.926 + 9740 310.42199 -3112.8368 -2651.1077 -188.72557 12140.479 + 9750 310.62905 -3114.3881 -2652.351 -208.02299 12142.028 + 9760 307.92682 -3112.8258 -2654.8079 -158.09373 12143.574 + 9770 303.21338 -3109.5276 -2658.5207 -64.565218 12145.116 + 9780 298.12337 -3104.7518 -2661.3159 52.422686 12146.658 + 9790 293.80036 -3103.8767 -2666.8709 118.3851 12148.202 + 9800 291.10151 -3102.4602 -2669.4688 170.11502 12149.749 + 9810 290.45043 -3100.3135 -2668.2905 203.79294 12151.3 + 9820 291.74467 -3100.8977 -2666.9496 183.65751 12152.855 + 9830 293.93811 -3102.4635 -2665.2529 139.13167 12154.416 + 9840 295.26212 -3102.6721 -2663.4921 112.91465 12155.979 + 9850 294.6282 -3099.4774 -2661.2403 137.13102 12157.546 + 9860 292.76194 -3098.4543 -2662.9931 142.19331 12159.117 + 9870 291.66905 -3097.2571 -2663.4215 133.59257 12160.691 + 9880 293.12101 -3098.089 -2662.0938 72.729095 12162.268 + 9890 296.8513 -3103.3679 -2661.8241 -58.820333 12163.847 + 9900 300.4474 -3105.6417 -2658.7489 -150.43916 12165.426 + 9910 301.45509 -3105.8448 -2657.4532 -185.0669 12167.002 + 9920 299.50819 -3103.1627 -2657.667 -151.60129 12168.575 + 9930 296.78904 -3099.9968 -2658.5456 -101.65231 12170.145 + 9940 296.32442 -3099.55 -2658.7899 -104.33901 12171.713 + 9950 299.24472 -3103.9114 -2658.8076 -197.39828 12173.279 + 9960 304.41543 -3108.4892 -2655.6943 -322.99741 12174.842 + 9970 310.2243 -3112.6516 -2651.2165 -456.5508 12176.398 + 9980 315.32365 -3116.6383 -2647.6183 -581.88834 12177.944 + 9990 318.62429 -3116.9494 -2643.0199 -645.86627 12179.479 + 10000 319.22187 -3118.2624 -2643.444 -686.57936 12180.999 +Loop time of 3.10372 on 1 procs for 10000 steps with 500 atoms + +Performance: 278.376 ns/day, 0.086 hours/ns, 3221.944 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 | 2.5227 | 2.5227 | 2.5227 | 0.0 | 81.28 +Bond | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.03 +Neigh | 0.051863 | 0.051863 | 0.051863 | 0.0 | 1.67 +Comm | 0.088002 | 0.088002 | 0.088002 | 0.0 | 2.84 +Output | 0.0090964 | 0.0090964 | 0.0090964 | 0.0 | 0.29 +Modify | 0.34642 | 0.34642 | 0.34642 | 0.0 | 11.16 +Other | | 0.08477 | | | 2.73 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1579 ave 1579 max 1579 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 14607 ave 14607 max 14607 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14607 +Ave neighs/atom = 29.214 +Ave special neighs/atom = 0 +Neighbor list builds = 55 +Dangerous builds = 0 + +#write_data lj-out.data +Total wall time: 0:00:03 diff --git a/src/.gitignore b/src/.gitignore index 0db6a21a75..e2ea9eae22 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -875,6 +875,8 @@ /tad.h /temper.cpp /temper.h +/temper_grem.cpp +/temper_grem.h /thr_data.cpp /thr_data.h /verlet_split.cpp diff --git a/src/USER-MISC/fix_grem.h b/src/USER-MISC/fix_grem.h index c080d07efe..77fa24e12b 100644 --- a/src/USER-MISC/fix_grem.h +++ b/src/USER-MISC/fix_grem.h @@ -34,15 +34,15 @@ class FixGrem : public Fix { void min_setup(int); void post_force(int); void *extract(const char *, int &); - double scale_grem; + double scale_grem,lambda,eta,h0; + int pressflag; private: - double lambda,eta,h0,tbath,pressref; + double tbath,pressref; protected: char *id_temp,*id_press,*id_ke,*id_pe,*id_nh; class Compute *temperature,*pressure,*ke,*pe; - int pressflag; }; } diff --git a/src/USER-MISC/temper_grem.cpp b/src/USER-MISC/temper_grem.cpp new file mode 100644 index 0000000000..4f589d9a05 --- /dev/null +++ b/src/USER-MISC/temper_grem.cpp @@ -0,0 +1,378 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Mark Sears (SNL) + + Modified for gREM by David Stelter (BU) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "temper_grem.h" +#include "fix_grem.h" +#include "universe.h" +#include "domain.h" +#include "atom.h" +#include "update.h" +#include "integrate.h" +#include "modify.h" +#include "compute.h" +#include "force.h" +#include "output.h" +#include "thermo.h" +#include "fix.h" +#include "random_park.h" +#include "finish.h" +#include "timer.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +//#define TEMPER_DEBUG 1 + +/* ---------------------------------------------------------------------- */ + +TemperGrem::TemperGrem(LAMMPS *lmp) : Pointers(lmp) {} + +/* ---------------------------------------------------------------------- */ + +TemperGrem::~TemperGrem() +{ + MPI_Comm_free(&roots); + if (ranswap) delete ranswap; + delete ranboltz; + delete [] set_lambda; + delete [] lambda2world; + delete [] world2lambda; + delete [] world2root; + delete [] id_nh; +} + +/* ---------------------------------------------------------------------- + perform tempering with inter-world swaps +------------------------------------------------------------------------- */ + +void TemperGrem::command(int narg, char **arg) +{ + if (universe->nworlds == 1) + error->all(FLERR,"Must have more than one processor partition to temper"); + if (domain->box_exist == 0) + error->all(FLERR,"Temper/gREM command before simulation box is defined"); + if (narg != 7 && narg != 8) + error->universe_all(FLERR,"Illegal temper command"); + + int nsteps = force->inumeric(FLERR,arg[0]); + nevery = force->inumeric(FLERR,arg[1]); + double lambda = force->numeric(FLERR,arg[2]); + + // Get and check if gREM fix exists + for (whichfix = 0; whichfix < modify->nfix; whichfix++) + if (strcmp(arg[3],modify->fix[whichfix]->id) == 0) break; + if (whichfix == modify->nfix) + error->universe_all(FLERR,"Tempering fix ID is not defined"); + fix_grem = (FixGrem*)(modify->fix[whichfix]); + + // Check input values lambdas should be equal, assign other gREM values + if (lambda != fix_grem->lambda) + error->universe_all(FLERR,"Lambda from tempering and fix in the same world" + " must be the same"); + double eta = fix_grem->eta; + double h0 = fix_grem->h0; + double pressref = 0; + + // Get and check for nh fix + int n = strlen(arg[4])+1; + id_nh = new char[n]; + strcpy(id_nh,arg[4]); + int ifix = modify->find_fix(id_nh); + if (ifix < 0) + error->all(FLERR,"Fix id for nvt or npt fix does not exist"); + Fix *nh = modify->fix[ifix]; + + // get result from nvt vs npt check from fix_grem + int pressflag = fix_grem->pressflag; + // fix_grem does all the checking... + if (pressflag) { + double *p_start = (double *) nh->extract("p_start",ifix); + pressref = p_start[0]; + } + + seed_swap = force->inumeric(FLERR,arg[5]); + seed_boltz = force->inumeric(FLERR,arg[6]); + + my_set_lambda = universe->iworld; + if (narg == 8) my_set_lambda = force->inumeric(FLERR,arg[7]); + + // swap frequency must evenly divide total # of timesteps + + if (nevery <= 0) + error->universe_all(FLERR,"Invalid frequency in temper command"); + nswaps = nsteps/nevery; + if (nswaps*nevery != nsteps) + error->universe_all(FLERR,"Non integer # of swaps in temper command"); + + // Must be used with fix_grem + + if (strcmp(modify->fix[whichfix]->style,"grem") != 0) + error->universe_all(FLERR,"Tempering temperature fix is not supported"); + + // setup for long tempering run + + update->whichflag = 1; + update->nsteps = nsteps; + update->beginstep = update->firststep = update->ntimestep; + update->endstep = update->laststep = update->firststep + nsteps; + if (update->laststep < 0) + error->all(FLERR,"Too many timesteps"); + + lmp->init(); + + // local storage + + me_universe = universe->me; + MPI_Comm_rank(world,&me); + nworlds = universe->nworlds; + iworld = universe->iworld; + boltz = force->boltz; + + // pe_compute = ptr to thermo_pe compute + // notify compute it will be called at first swap + + int id = modify->find_compute("thermo_pe"); + if (id < 0) error->all(FLERR,"Tempering could not find thermo_pe compute"); + Compute *pe_compute = modify->compute[id]; + pe_compute->addstep(update->ntimestep + nevery); + + // create MPI communicator for root proc from each world + + int color; + if (me == 0) color = 0; + else color = 1; + MPI_Comm_split(universe->uworld,color,0,&roots); + + // RNGs for swaps and Boltzmann test + // warm up Boltzmann RNG + + if (seed_swap) ranswap = new RanPark(lmp,seed_swap); + else ranswap = NULL; + ranboltz = new RanPark(lmp,seed_boltz + me_universe); + for (int i = 0; i < 100; i++) ranboltz->uniform(); + + // world2root[i] = global proc that is root proc of world i + + world2root = new int[nworlds]; + if (me == 0) + MPI_Allgather(&me_universe,1,MPI_INT,world2root,1,MPI_INT,roots); + MPI_Bcast(world2root,nworlds,MPI_INT,0,world); + + // create static list of set lambdas + // allgather tempering arg "lambda" across root procs + // bcast from each root to other procs in world + + set_lambda = new double[nworlds]; + if (me == 0) MPI_Allgather(&lambda,1,MPI_DOUBLE,set_lambda,1,MPI_DOUBLE,roots); + MPI_Bcast(set_lambda,nworlds,MPI_DOUBLE,0,world); + + // create world2lambda only on root procs from my_set_lambda + // create lambda2world on root procs from world2lambda, + // then bcast to all procs within world + + world2lambda = new int[nworlds]; + lambda2world = new int[nworlds]; + if (me == 0) { + MPI_Allgather(&my_set_lambda,1,MPI_INT,world2lambda,1,MPI_INT,roots); + for (int i = 0; i < nworlds; i++) lambda2world[world2lambda[i]] = i; + } + MPI_Bcast(lambda2world,nworlds,MPI_INT,0,world); + + // if restarting tempering, reset lambda target of Fix to current my_set_lambda + + if (narg == 8) { + double new_lambda = set_lambda[my_set_lambda]; + fix_grem->lambda = new_lambda; + } + + // setup tempering runs + + int i,which,partner,swap,partner_set_lambda,partner_world; + double pe,weight,weight_partner,weight_cross, weight_cross_partner; + double volume,enth,new_lambda,boltz_factor; + + if (me_universe == 0 && universe->uscreen) + fprintf(universe->uscreen,"Setting up tempering ...\n"); + + update->integrate->setup(); + + if (me_universe == 0) { + if (universe->uscreen) { + fprintf(universe->uscreen,"Step"); + for (int i = 0; i < nworlds; i++) + fprintf(universe->uscreen," T%d",i); + fprintf(universe->uscreen,"\n"); + } + if (universe->ulogfile) { + fprintf(universe->ulogfile,"Step"); + for (int i = 0; i < nworlds; i++) + fprintf(universe->ulogfile," T%d",i); + fprintf(universe->ulogfile,"\n"); + } + print_status(); + } + + timer->init(); + timer->barrier_start(); + + for (int iswap = 0; iswap < nswaps; iswap++) { + + // run for nevery timesteps + + update->integrate->run(nevery); + + // compute PE + // notify compute it will be called at next swap + + pe = pe_compute->compute_scalar(); + pe_compute->addstep(update->ntimestep + nevery); + + + // which = which of 2 kinds of swaps to do (0,1) + + if (!ranswap) which = iswap % 2; + else if (ranswap->uniform() < 0.5) which = 0; + else which = 1; + + // partner_set_lambda = which set lambda I am partnering with for this swap + + if (which == 0) { + if (my_set_lambda % 2 == 0) partner_set_lambda = my_set_lambda + 1; + else partner_set_lambda = my_set_lambda - 1; + } else { + if (my_set_lambda % 2 == 1) partner_set_lambda = my_set_lambda + 1; + else partner_set_lambda = my_set_lambda - 1; + } + + // partner = proc ID to swap with + // if partner = -1, then I am not a proc that swaps + + partner = -1; + if (me == 0 && partner_set_lambda >= 0 && partner_set_lambda < nworlds) { + partner_world = lambda2world[partner_set_lambda]; + partner = world2root[partner_world]; + } + + // compute weights + volume = domain->xprd * domain->yprd * domain->zprd; + enth = pe + (pressref * volume); + weight = log(set_lambda[my_set_lambda] + (eta*(enth + h0))); + weight_cross = log(set_lambda[partner_set_lambda] + (eta*(enth + h0))); + + // swap with a partner, only root procs in each world participate + // hi proc sends PE to low proc + // lo proc make Boltzmann decision on whether to swap + // lo proc communicates decision back to hi proc + + swap = 0; + if (partner != -1) { + if (me_universe > partner) { + MPI_Send(&weight,1,MPI_DOUBLE,partner,0,universe->uworld); + MPI_Send(&weight_cross,1,MPI_DOUBLE,partner,0,universe->uworld); + } + else { + MPI_Recv(&weight_partner,1,MPI_DOUBLE,partner,0,universe->uworld,MPI_STATUS_IGNORE); + MPI_Recv(&weight_cross_partner,1,MPI_DOUBLE,partner,0,universe->uworld,MPI_STATUS_IGNORE); + } + + if (me_universe < partner) { + boltz_factor = (weight - weight_partner + weight_cross - weight_cross_partner) * + (1 / (boltz * eta)); + if (boltz_factor >= 0.0) swap = 1; + else if (ranboltz->uniform() < exp(boltz_factor)) swap = 1; + } + + if (me_universe < partner) + MPI_Send(&swap,1,MPI_INT,partner,0,universe->uworld); + else + MPI_Recv(&swap,1,MPI_INT,partner,0,universe->uworld,MPI_STATUS_IGNORE); + +#ifdef TEMPER_DEBUG + if (me_universe < partner) + printf("SWAP %d & %d: yes = %d,Ts = %d %d, PEs = %g %g, Bz = %g %g\n", + me_universe,partner,swap,my_set_lambda,partner_set_lambda, + weight,weight_partner,boltz_factor,exp(boltz_factor)); +#endif + + } + + // bcast swap result to other procs in my world + + MPI_Bcast(&swap,1,MPI_INT,0,world); + + // if my world swapped, all procs in world reset temp target of Fix + + if (swap) { + new_lambda = set_lambda[partner_set_lambda]; + fix_grem->lambda = new_lambda; + } + + // update my_set_lambda and lambda2world on every proc + // root procs update their value if swap took place + // allgather across root procs + // bcast within my world + + if (swap) my_set_lambda = partner_set_lambda; + if (me == 0) { + MPI_Allgather(&my_set_lambda,1,MPI_INT,world2lambda,1,MPI_INT,roots); + for (i = 0; i < nworlds; i++) lambda2world[world2lambda[i]] = i; + } + MPI_Bcast(lambda2world,nworlds,MPI_INT,0,world); + + // print out current swap status + + if (me_universe == 0) print_status(); + } + + timer->barrier_stop(); + + update->integrate->cleanup(); + + Finish finish(lmp); + finish.end(1); + + update->whichflag = 0; + update->firststep = update->laststep = 0; + update->beginstep = update->endstep = 0; +} + +/* ---------------------------------------------------------------------- + proc 0 prints current tempering status +------------------------------------------------------------------------- */ + +void TemperGrem::print_status() +{ + if (universe->uscreen) { + fprintf(universe->uscreen,BIGINT_FORMAT,update->ntimestep); + for (int i = 0; i < nworlds; i++) + fprintf(universe->uscreen," %d",world2lambda[i]); + fprintf(universe->uscreen,"\n"); + } + if (universe->ulogfile) { + fprintf(universe->ulogfile,BIGINT_FORMAT,update->ntimestep); + for (int i = 0; i < nworlds; i++) + fprintf(universe->ulogfile," %d",world2lambda[i]); + fprintf(universe->ulogfile,"\n"); + fflush(universe->ulogfile); + } +} diff --git a/src/USER-MISC/temper_grem.h b/src/USER-MISC/temper_grem.h new file mode 100644 index 0000000000..70fac2a7a9 --- /dev/null +++ b/src/USER-MISC/temper_grem.h @@ -0,0 +1,111 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMMAND_CLASS + +CommandStyle(grem,TemperGrem) + +#else + +#ifndef LMP_TEMPER_GREM_H +#define LMP_TEMPER_GREM_H + +#include "pointers.h" + +namespace LAMMPS_NS { + +class TemperGrem : protected Pointers { + public: + TemperGrem(class LAMMPS *); + ~TemperGrem(); + void command(int, char **); + + private: + int me,me_universe; // my proc ID in world and universe + int iworld,nworlds; // world info + double boltz; // copy from output->boltz + MPI_Comm roots; // MPI comm with 1 root proc from each world + class RanPark *ranswap,*ranboltz; // RNGs for swapping and Boltz factor + int nevery; // # of timesteps between swaps + int nswaps; // # of tempering swaps to perform + int seed_swap; // 0 = toggle swaps, n = RNG for swap direction + int seed_boltz; // seed for Boltz factor comparison + int whichfix; // index of temperature fix to use + int fixstyle; // what kind of temperature fix is used + + int my_set_lambda; // which set lambda I am simulating + double *set_lambda; // static list of replica set lambdas + int *lambda2world; // lambda2world[i] = world simulating set lambda i + int *world2lambda; // world2lambda[i] = lambda simulated by world i + int *world2root; // world2root[i] = root proc of world i + + void print_status(); + + class FixGrem * fix_grem; + + protected: + char *id_nh; + int pressflag; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Must have more than one processor partition to temper + +Cannot use the temper command with only one processor partition. Use +the -partition command-line option. + +E: Temper command before simulation box is defined + +The temper command cannot be used before a read_data, read_restart, or +create_box command. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Tempering fix ID is not defined + +The fix ID specified by the temper command does not exist. + +E: Invalid frequency in temper command + +Nevery must be > 0. + +E: Non integer # of swaps in temper command + +Swap frequency in temper command must evenly divide the total # of +timesteps. + +E: Tempering temperature fix is not valid + +The fix specified by the temper command is not one that controls +temperature (nvt or langevin). + +E: Too many timesteps + +The cummulative timesteps must fit in a 64-bit integer. + +E: Tempering could not find thermo_pe compute + +This compute is created by the thermo command. It must have been +explicitly deleted by a uncompute command. + +*/