read_data ${fname} read_data PE_cl100.txt 1 = max bonds/atom 1 = max angles/atom 1 = max dihedrals/atom orthogonal box = (0 0 0) to (158.5 158.5 100) 2 by 2 by 1 MPI processor grid 100 atoms 99 bonds 98 angles 97 dihedrals 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors # Dreiding potential information neighbor 0.4 bin neigh_modify every 10 one 10000 bond_style harmonic bond_coeff 1 350 1.53 angle_style harmonic angle_coeff 1 60 109.5 dihedral_style multi/harmonic dihedral_coeff 1 1.73 -4.49 0.776 6.99 0.0 pair_style lj/cut 10.5 pair_coeff 1 1 0.112 4.01 10.5 compute csym all centro/atom fcc compute peratom all pe/atom ##################################################### # Equilibration (Langevin dynamics at 5000 K) velocity all create 5000.0 1231 fix 1 all nve/limit 0.05 fix 2 all langevin 5000.0 5000.0 10.0 904297 thermo_style custom step temp thermo 10000 timestep 1 run 1000000 Memory usage per processor = 5.97248 Mbytes Step Temp 0 5000 10000 4503.8382 20000 4389.5108 30000 4132.0874 40000 4647.8371 50000 4588.1974 60000 4314.175 70000 4534.7551 80000 4472.8766 90000 4554.4321 100000 5440.7816 110000 4958.6604 120000 4017.5738 130000 5262.423 140000 4987.201 150000 4380.618 160000 4818.9764 170000 4338.4435 180000 4637.2009 190000 4569.9063 200000 4595.5297 210000 5039.1037 220000 4634.3435 230000 4481.3659 240000 4953.665 250000 4637.5545 260000 4725.0216 270000 4544.9958 280000 4576.1541 290000 4822.2654 300000 4396.1954 310000 4881.1021 320000 4233.4992 330000 5117.2365 340000 4727.9988 350000 4117.5357 360000 5079.5802 370000 4369.2539 380000 5078.8085 390000 4611.6562 400000 5014.8369 410000 4821.8937 420000 4778.899 430000 4859.2391 440000 4257.9356 450000 4287.7259 460000 4603.0963 470000 4354.6297 480000 4582.1749 490000 4704.3166 500000 3776.3677 510000 5195.5562 520000 4702.7434 530000 5108.5502 540000 4593.217 550000 5266.0527 560000 4244.615 570000 5187.1463 580000 4814.5414 590000 4279.7265 600000 4541.4742 610000 4447.3171 620000 4658.509 630000 4958.7662 640000 5040.2986 650000 4703.5878 660000 4863.8087 670000 4796.0145 680000 4323.9449 690000 4272.5369 700000 4999.3579 710000 5420.7455 720000 4511.4818 730000 5228.9514 740000 4721.6772 750000 4465.77 760000 4523.6228 770000 5072.674 780000 5164.5278 790000 5359.3376 800000 4640.7307 810000 5086.2266 820000 4799.7802 830000 4756.6107 840000 4413.7648 850000 4287.219 860000 5239.8463 870000 4656.0709 880000 4877.7817 890000 4835.6795 900000 4733.3578 910000 4521.8452 920000 5139.8496 930000 5197.1944 940000 4424.803 950000 4949.0048 960000 5109.1831 970000 5076.4379 980000 4748.9387 990000 4776.5444 1000000 4627.0716 Loop time of 58.9363 on 4 procs for 1000000 steps with 100 atoms Pair time (%) = 8.47378 (14.3779) Bond time (%) = 9.92449 (16.8393) Neigh time (%) = 4.16819 (7.07235) Comm time (%) = 31.7546 (53.8794) Outpt time (%) = 0.0028891 (0.00490206) Other time (%) = 4.61242 (7.82611) Nlocal: 25 ave 49 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 48.5 ave 81 max 15 min Histogram: 1 0 0 0 0 2 0 0 0 1 Neighs: 324.25 ave 817 max 0 min Histogram: 2 0 0 0 0 1 0 0 0 1 FullNghs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1297 Ave neighs/atom = 12.97 Ave special neighs/atom = 5.88 Neighbor list builds = 100000 Dangerous builds = 100000 unfix 1 unfix 2 write_restart restart.${simname}.dreiding1 write_restart restart.PE_cl100.dreiding1 ##################################################### # Define Settings compute eng all pe/atom compute eatoms all reduce sum c_eng ##################################################### # Minimization #dump 1 all atom 6 dump.comp_*.cfg id type xs ys zs c_csym c_peratom fx fy fz dump 1 all custom 100 DUMP_FILE.lammpstrj id mol type x y z ix iy iz reset_timestep 0 fix 1 all nvt temp 500.0 500.0 100.0 thermo 20 thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms min_style cg minimize 1e-25 1e-25 500000 1000000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Memory usage per processor = 6.81734 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz eatoms 0 1225.5109 158.5 158.5 100 -17.496907 -2.1426571 -32.71034 -17.637723 1225.5109 20 106.78779 158.5 158.5 100 26.365995 28.967786 28.554807 21.575392 106.78779 40 74.379489 158.5 158.5 100 25.903608 27.247642 26.903296 23.559884 74.379489 60 63.380003 158.5 158.5 100 26.124268 26.68456 28.217229 23.471016 63.380003 80 50.666958 158.5 158.5 100 25.666418 25.921971 27.896267 23.181016 50.666958 100 41.867005 158.5 158.5 100 25.461485 25.602324 27.742703 23.039428 41.867005 120 37.745986 158.5 158.5 100 25.261236 25.433549 27.50954 22.84062 37.745986 140 35.314398 158.5 158.5 100 25.004045 25.198744 27.499386 22.314004 35.314398 160 32.370717 158.5 158.5 100 25.032363 25.19718 27.548282 22.351628 32.370717 180 30.205528 158.5 158.5 100 24.923314 24.940887 27.681044 22.148011 30.205528 200 26.815279 158.5 158.5 100 24.690871 24.597828 27.659512 21.815273 26.815279 220 25.561987 158.5 158.5 100 24.847194 24.714146 27.725618 22.101818 25.561987 240 24.976821 158.5 158.5 100 24.837331 24.750924 27.729568 22.031501 24.976821 260 22.340084 158.5 158.5 100 24.788036 24.76783 27.855192 21.741087 22.340084 280 21.952435 158.5 158.5 100 24.819287 24.724366 27.780869 21.952627 21.952435 300 19.576775 158.5 158.5 100 24.664923 24.448875 27.928527 21.617368 19.576775 320 19.108488 158.5 158.5 100 24.761174 24.707741 27.83731 21.738471 19.108488 340 18.684685 158.5 158.5 100 24.692644 24.529207 27.713663 21.835063 18.684685 360 17.511056 158.5 158.5 100 24.686679 24.486329 27.720978 21.852731 17.511056 380 16.987353 158.5 158.5 100 24.38191 24.271783 27.542851 21.331098 16.987353 400 16.480034 158.5 158.5 100 24.612805 24.392195 27.675206 21.771014 16.480034 420 16.214656 158.5 158.5 100 24.640143 24.42503 27.70119 21.794209 16.214656 440 15.55844 158.5 158.5 100 24.558874 24.38503 27.669013 21.622579 15.55844 460 15.255617 158.5 158.5 100 24.645867 24.455076 27.748856 21.73367 15.255617 480 14.603984 158.5 158.5 100 24.350436 24.082252 27.442552 21.526504 14.603984 500 13.080818 158.5 158.5 100 24.608728 24.28214 27.752515 21.791529 13.080818 520 12.419975 158.5 158.5 100 24.682042 24.379986 27.739192 21.926948 12.419975 540 11.675124 158.5 158.5 100 24.638877 24.154326 27.975668 21.786637 11.675124 560 11.28602 158.5 158.5 100 24.697583 24.284451 27.8265 21.981798 11.28602 580 11.033534 158.5 158.5 100 24.783382 24.440922 27.753701 22.155522 11.033534 600 10.791568 158.5 158.5 100 24.683001 24.276065 27.875491 21.897447 10.791568 620 10.221252 158.5 158.5 100 24.565157 24.071177 27.914446 21.709847 10.221252 640 10.101636 158.5 158.5 100 24.641459 24.194912 27.904397 21.825067 10.101636 660 9.8906884 158.5 158.5 100 24.665811 24.223669 27.910308 21.863456 9.8906884 680 9.8170555 158.5 158.5 100 24.634518 24.212192 27.894444 21.79692 9.8170555 700 9.5821637 158.5 158.5 100 24.626654 24.155701 27.914258 21.810004 9.5821637 720 9.2996307 158.5 158.5 100 24.648875 24.185783 27.941936 21.818906 9.2996307 740 9.2254617 158.5 158.5 100 24.616018 24.197075 27.910431 21.740549 9.2254617 760 9.1149521 158.5 158.5 100 24.610802 24.179066 27.904437 21.748903 9.1149521 780 8.3777784 158.5 158.5 100 24.652227 24.109261 28.007543 21.839876 8.3777784 800 7.5170411 158.5 158.5 100 24.63223 24.11341 27.919259 21.864022 7.5170411 820 7.4106543 158.5 158.5 100 24.565913 24.010277 27.933729 21.753732 7.4106543 840 7.2277817 158.5 158.5 100 24.495775 23.941341 27.897813 21.648172 7.2277817 860 6.610103 158.5 158.5 100 24.583038 24.015487 27.975605 21.758022 6.610103 880 6.1367129 158.5 158.5 100 24.604178 24.003566 28.027199 21.781768 6.1367129 900 5.9857684 158.5 158.5 100 24.621561 24.16757 27.914308 21.782804 5.9857684 920 5.9231467 158.5 158.5 100 24.594451 24.086842 27.937342 21.75917 5.9231467 940 5.4748628 158.5 158.5 100 24.532068 24.009318 27.899238 21.68765 5.4748628 960 5.4055802 158.5 158.5 100 24.554477 23.953217 27.946179 21.764036 5.4055802 980 5.2776877 158.5 158.5 100 24.58116 24.056969 27.93278 21.753731 5.2776877 1000 4.6705259 158.5 158.5 100 24.630886 24.071617 27.82185 21.99919 4.6705259 1020 4.5956706 158.5 158.5 100 24.590498 24.111797 27.895158 21.764541 4.5956706 1040 4.4584505 158.5 158.5 100 24.575069 24.022797 27.947379 21.75503 4.4584505 1060 4.3676639 158.5 158.5 100 24.589824 24.10123 27.903911 21.764331 4.3676639 1080 3.9151105 158.5 158.5 100 24.536139 23.994197 27.932154 21.682068 3.9151105 1100 3.8313607 158.5 158.5 100 24.569437 24.055722 27.903259 21.74933 3.8313607 1120 3.7526595 158.5 158.5 100 24.578927 24.055618 27.898434 21.78273 3.7526595 1140 3.6390955 158.5 158.5 100 24.574487 24.060734 27.902441 21.760285 3.6390955 1160 3.5213884 158.5 158.5 100 24.689025 24.319178 27.902756 21.845142 3.5213884 1180 3.3148187 158.5 158.5 100 24.598859 24.083834 27.928499 21.784244 3.3148187 1200 2.8897525 158.5 158.5 100 24.578584 24.065037 27.900891 21.769824 2.8897525 1220 1.8421071 158.5 158.5 100 24.505328 23.888758 27.861563 21.765663 1.8421071 1240 1.7629003 158.5 158.5 100 24.508069 23.91472 27.854232 21.755254 1.7629003 1260 1.4495619 158.5 158.5 100 24.487412 23.945379 27.847503 21.669353 1.4495619 1280 1.3807345 158.5 158.5 100 24.578188 24.001894 27.944354 21.788316 1.3807345 1300 1.0604098 158.5 158.5 100 24.545382 23.991782 27.897591 21.746773 1.0604098 1320 0.30878473 158.5 158.5 100 24.534945 23.988096 27.920009 21.696732 0.30878473 1325 0.30878324 158.5 158.5 100 24.534949 23.988098 27.920016 21.696732 0.30878324 Loop time of 0.580516 on 4 procs for 1325 steps with 100 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 1225.51092504 0.308783239752 0.308783239752 Force two-norm initial, final = 1270.76 1.93891 Force max component initial, final = 253.435 0.436519 Final line search alpha, max atom move = 1.70682e-09 7.45058e-10 Iterations, force evaluations = 1325 7843 Pair time (%) = 0.130818 (22.5348) Bond time (%) = 0.0845919 (14.5718) Neigh time (%) = 0.00355029 (0.611575) Comm time (%) = 0.154984 (26.6977) Outpt time (%) = 0.0070672 (1.2174) Other time (%) = 0.199504 (34.3667) Nlocal: 25 ave 52 max 0 min Histogram: 1 1 0 0 0 0 0 1 0 1 Nghost: 53.5 ave 89 max 20 min Histogram: 1 0 0 1 0 1 0 0 0 1 Neighs: 353.5 ave 748 max 0 min Histogram: 2 0 0 0 0 0 0 0 1 1 FullNghs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1414 Ave neighs/atom = 14.14 Ave special neighs/atom = 5.88 Neighbor list builds = 74 Dangerous builds = 0 print "All done" All done