LAMMPS (21 May 2008) # Graphite layer LJ units metal boundary p p p atom_style atomic read_data data.in orthogonal box = (0 0 0) to (86.142 89.5214 100) 1 by 2 by 2 processor grid 2940 atoms mass * 12.0107 pair_style lj/cut 12.0 pair_coeff * * 0.002413 3.4 pair_modify shift yes neighbor 5.0 bin neigh_modify delay 0 every 1 check yes thermo 1 thermo_style custom step temp ke pe etotal dump 1 all custom 1 min.dump tag type xu yu zu minimize 0.0 1.0e-5 100 1000 Memory usage per processor = 3.59101 Mbytes Step Temp KinEng PotEng TotEng 0 0 0 1494603.1 1494603.1 1 0 0 1494595.8 1494595.8 2 0 0 1494594.4 1494594.4 3 0 0 1494593.8 1494593.8 4 0 0 1494593.7 1494593.7 5 0 0 1494593.7 1494593.7 6 0 0 1494593.6 1494593.6 7 0 0 1494593.6 1494593.6 8 0 0 1494593.6 1494593.6 9 0 0 1494593.6 1494593.6 10 0 0 1494593.6 1494593.6 11 0 0 1494593.6 1494593.6 12 0 0 1494593.6 1494593.6 13 0 0 1494593.6 1494593.6 14 0 0 1494593.6 1494593.6 15 0 0 1494593.6 1494593.6 16 0 0 1494593.6 1494593.6 17 0 0 1494593.6 1494593.6 18 0 0 1494593.6 1494593.6 19 0 0 1494593.6 1494593.6 20 0 0 1494593.6 1494593.6 21 0 0 1494593.6 1494593.6 22 0 0 1491081.4 1491081.4 23 0 0 1480421 1480421 24 0 0 1463082.1 1463082.1 25 0 0 1440459.2 1440459.2 26 0 0 1414765.8 1414765.8 27 0 0 1388688.4 1388688.4 28 0 0 1364558.1 1364558.1 29 0 0 1341388.9 1341388.9 30 0 0 1297714.4 1297714.4 31 0 0 1131559 1131559 32 0 0 1018619.6 1018619.6 33 0 0 929754.64 929754.64 34 0 0 849865.82 849865.82 35 0 0 792585.23 792585.23 36 0 0 749985.82 749985.82 37 0 0 716611.76 716611.76 38 0 0 698725.66 698725.66 39 0 0 676353.94 676353.94 40 0 0 651209.29 651209.29 41 0 0 630985.76 630985.76 42 0 0 614362.05 614362.05 43 0 0 593286.65 593286.65 44 0 0 580881.14 580881.14 45 0 0 571763.73 571763.73 46 0 0 559541.22 559541.22 47 0 0 550437.16 550437.16 48 0 0 544304.77 544304.77 49 0 0 534491.14 534491.14 50 0 0 524821.55 524821.55 51 0 0 518060.71 518060.71 52 0 0 512183.42 512183.42 53 0 0 504765.19 504765.19 54 0 0 491560.48 491560.48 55 0 0 486131.16 486131.16 56 0 0 479276.45 479276.45 57 0 0 469695.18 469695.18 58 0 0 455676.3 455676.3 59 0 0 448801.08 448801.08 60 0 0 437224.38 437224.38 61 0 0 426498.29 426498.29 62 0 0 419589.73 419589.73 63 0 0 415397.55 415397.55 64 0 0 412611.39 412611.39 65 0 0 407681.84 407681.84 66 0 0 402246.16 402246.16 67 0 0 398736.7 398736.7 68 0 0 396039.61 396039.61 69 0 0 392568.5 392568.5 70 0 0 388052.2 388052.2 71 0 0 383428.36 383428.36 72 0 0 380500.91 380500.91 73 0 0 378526.67 378526.67 74 0 0 374108.76 374108.76 75 0 0 369324.07 369324.07 76 0 0 367576.68 367576.68 77 0 0 365781.42 365781.42 78 0 0 364272.54 364272.54 79 0 0 360981.04 360981.04 80 0 0 358646.8 358646.8 81 0 0 356372.6 356372.6 82 0 0 355137.26 355137.26 83 0 0 354557.68 354557.68 84 0 0 353994.8 353994.8 85 0 0 352988.39 352988.39 86 0 0 351787.69 351787.69 87 0 0 351283.01 351283.01 88 0 0 350891.57 350891.57 89 0 0 350359.58 350359.58 90 0 0 349844.64 349844.64 91 0 0 349077.09 349077.09 92 0 0 348217.21 348217.21 93 0 0 347538.36 347538.36 94 0 0 347071.15 347071.15 95 0 0 346752.97 346752.97 96 0 0 346512.28 346512.28 97 0 0 346298.37 346298.37 98 0 0 345888.46 345888.46 99 0 0 345663.03 345663.03 100 0 0 345472.03 345472.03 Loop time of 4.42941 on 4 procs for 100 steps with 2940 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 1494603.09966 345663.026971 345472.031329 Force two-norm initial, final = 1068.07 1066.33 Force max component initial, final = 40.608 75.0929 Final line search alpha, max atom move = 0.000155706 0.0116924 Iterations, force evaluations = 100 402 Pair time (%) = 1.74921 (39.4908) Neigh time (%) = 0 (0) Comm time (%) = 1.85301 (41.8343) Outpt time (%) = 0.759055 (17.1367) Other time (%) = 0.0681353 (1.53825) Nlocal: 735 ave 1470 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 2805.5 ave 3541 max 2070 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 123480 ave 246960 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 493920 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 write_restart min.r