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) 4 by 4 by 2 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 = 4.56471 Mbytes Step Temp 0 5000 10000 4606.2027 20000 4617.5568 30000 5392.1534 40000 4327.3458 50000 4568.3712 60000 4528.3284 70000 3899.6021 80000 4906.2113 90000 4993.7622 100000 4364.756 110000 4845.9921 120000 5049.1347 130000 4487.6751 140000 4961.0167 150000 5042.3143 160000 4417.7509 170000 4254.3064 180000 4729.8006 190000 4671.8271 200000 5062.9158 210000 4156.815 220000 4753.3727 230000 5136.9851 240000 5092.9968 250000 4967.2263 260000 5104.5769 270000 4928.2429 280000 4577.7429 290000 4741.944 300000 4802.8817 310000 4960.5683 320000 5096.0032 330000 3898.3627 340000 4247.9272 350000 4365.939 360000 4300.3852 370000 4006.5725 380000 4725.4763 390000 4738.6016 400000 5146.9237 410000 4174.2214 420000 4420.914 430000 5275.1987 440000 5243.2696 450000 4617.4009 460000 4171.6298 470000 4724.0892 480000 4826.6779 490000 4705.227 500000 4854.4021 510000 5249.586 520000 4246.5935 530000 4766.7258 540000 4969.3198 550000 4474.1629 560000 4384.9798 570000 4636.1913 580000 4642.393 590000 4744.1669 600000 4594.7841 610000 5377.4699 620000 4828.8881 630000 4960.2434 640000 4710.4659 650000 5467.7073 660000 4571.0573 670000 5001.0553 680000 4660.4545 690000 4566.6456 700000 4660.6903 710000 4371.675 720000 4601.7226 730000 4530.1538 740000 4810.5012 750000 4830.509 760000 4661.6725 770000 4461.0719 780000 5084.4186 790000 4442.5981 800000 4670.0157 810000 4597.3795 820000 4393.0304 830000 4299.3896 840000 5297.9195 850000 4660.2092 860000 4234.4822 870000 4826.4433 880000 4579.526 890000 4524.0875 900000 4612.1095 910000 4781.0059 920000 4744.1516 930000 4485.5611 940000 4984.9687 950000 5072.5718 960000 4282.3127 970000 5066.8318 980000 5037.059 990000 4595.4317 1000000 5207.5245 Loop time of 84.4672 on 32 procs for 1000000 steps with 100 atoms Pair time (%) = 1.31051 (1.5515) Bond time (%) = 1.73244 (2.05102) Neigh time (%) = 0.977989 (1.15783) Comm time (%) = 28.2272 (33.4179) Outpt time (%) = 0.0167103 (0.0197831) Other time (%) = 52.2024 (61.802) Nlocal: 3.125 ave 31 max 0 min Histogram: 26 0 1 1 1 1 1 0 0 1 Nghost: 12.75 ave 73 max 0 min Histogram: 24 0 0 1 1 2 1 0 0 3 Neighs: 27.4375 ave 223 max 0 min Histogram: 26 0 0 0 0 4 0 1 0 1 FullNghs: 0 ave 0 max 0 min Histogram: 32 0 0 0 0 0 0 0 0 0 Total # of neighbors = 878 Ave neighs/atom = 8.78 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 = 6.62701 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz eatoms 0 1042.9647 158.5 158.5 100 7.4097036 21.114582 8.4468926 -7.3323633 1042.9647 20 79.945571 158.5 158.5 100 27.356044 32.503671 27.48176 22.082701 79.945571 40 42.688137 158.5 158.5 100 27.341703 33.218237 26.72016 22.086713 42.688137 60 34.984707 158.5 158.5 100 27.996815 33.550547 27.692346 22.747552 34.984707 80 26.071408 158.5 158.5 100 27.900276 32.813572 28.382431 22.504825 26.071408 100 23.352395 158.5 158.5 100 27.471993 32.707966 27.689721 22.018293 23.352395 120 21.347145 158.5 158.5 100 27.755669 32.597838 28.166424 22.502744 21.347145 140 20.401739 158.5 158.5 100 27.930845 32.75977 28.187375 22.845391 20.401739 160 18.025251 158.5 158.5 100 28.186371 33.032781 28.384866 23.141466 18.025251 180 16.838695 158.5 158.5 100 27.818164 32.684014 28.033616 22.736863 16.838695 200 16.264983 158.5 158.5 100 27.883014 32.699859 28.183776 22.765406 16.264983 220 15.843958 158.5 158.5 100 27.921889 32.749702 28.153584 22.862381 15.843958 240 14.52907 158.5 158.5 100 27.707444 32.539252 28.102261 22.480819 14.52907 260 13.521375 158.5 158.5 100 28.214192 32.882252 28.874236 22.886087 13.521375 280 12.737606 158.5 158.5 100 28.107685 32.730374 28.809835 22.782846 12.737606 300 12.054652 158.5 158.5 100 27.965543 32.621752 28.538178 22.736699 12.054652 320 11.686919 158.5 158.5 100 27.817279 32.532124 28.380444 22.539268 11.686919 340 11.453771 158.5 158.5 100 28.024485 32.761188 28.57247 22.739797 11.453771 360 10.66494 158.5 158.5 100 28.022471 32.759618 28.560549 22.747247 10.66494 380 10.317172 158.5 158.5 100 28.02038 32.730323 28.610607 22.720209 10.317172 400 9.665049 158.5 158.5 100 27.991204 32.731015 28.519775 22.722824 9.665049 420 9.538735 158.5 158.5 100 28.069105 32.754935 28.676961 22.77542 9.538735 440 9.4788614 158.5 158.5 100 28.047479 32.728026 28.682879 22.731531 9.4788614 460 9.16057 158.5 158.5 100 28.076956 32.783464 28.705153 22.742252 9.16057 470 9.1504936 158.5 158.5 100 28.044574 32.748347 28.650225 22.735151 9.1504936 Loop time of 0.313688 on 32 procs for 470 steps with 100 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 1042.96467689 9.15049357194 9.15049357194 Force two-norm initial, final = 1208.32 0.725729 Force max component initial, final = 219.075 0.186501 Final line search alpha, max atom move = 1.59797e-08 2.98023e-09 Iterations, force evaluations = 470 2435 Pair time (%) = 0.00440441 (1.40407) Bond time (%) = 0.00495885 (1.58082) Neigh time (%) = 0.000451386 (0.143896) Comm time (%) = 0.0317973 (10.1366) Outpt time (%) = 0.00894185 (2.85055) Other time (%) = 0.263134 (83.8841) Nlocal: 3.125 ave 30 max 0 min Histogram: 26 0 0 2 1 1 1 0 0 1 Nghost: 12.5625 ave 72 max 0 min Histogram: 24 0 0 1 1 1 2 0 0 3 Neighs: 26.8438 ave 255 max 0 min Histogram: 26 0 1 0 3 0 0 1 0 1 FullNghs: 0 ave 0 max 0 min Histogram: 32 0 0 0 0 0 0 0 0 0 Total # of neighbors = 859 Ave neighs/atom = 8.59 Ave special neighs/atom = 5.88 Neighbor list builds = 40 Dangerous builds = 0 print "All done" All done