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