LAMMPS (9 Sep 2013) units metal atom_style atomic boundary m m m read_data pres_multi.input orthogonal box = (-30 -25 -1) to (30 25 1) 1 by 1 by 1 MPI processor grid 872 atoms neighbor 0.5 bin neigh_modify delay 1 pair_style sedrebo 0.0 0 0 pair_coeff * * ../../potentials/ch.sedrebo C compute atomicEpair all pe/atom pair #group boundaryatoms id <> 1 48 #group central id 109 #fix edge boundaryatoms setforce 0.0 0.0 0.0 #fix center central setforce 0.0 0.0 0.0 #fix relax all setforce NULL NULL 0.0 velocity all create 0. 761341 compute sigma all stress/atom compute p all reduce sum c_sigma[1] c_sigma[2] c_sigma[3] variable p2 equal (c_p[1]+c_p[2]+c_p[3])/(3*vol) timestep 0.0002 thermo 1 thermo_style custom step temp pe etotal ke epair press v_p2 thermo_modify format float %.10f dump RDUMP all custom 20000 output/pres_multi_relaxed.xyz id element x y z fx fy fz dump_modify RDUMP sort id #fix 1 all langevin 300 300 0.1 254305 minimize 1.0e-12 1.0e-6 10000 600000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Memory usage per processor = 13.3168 Mbytes Step Temp PotEng TotEng KinEng E_pair Press p2 0 0.0000000000 -4748.1439688615 -4748.1439688615 0.0000000000 -4748.1439688615 480591.4452201009 -480591.4452201016 1 0.0000000000 -5388.4896623309 -5388.4896623309 0.0000000000 -5388.4896623309 378858.1143554522 -378858.1143554541 2 0.0000000000 -5752.3999407032 -5752.3999407032 0.0000000000 -5752.3999407032 310551.8168749784 -310551.8168749780 3 0.0000000000 -6020.7343645203 -6020.7343645203 0.0000000000 -6020.7343645203 247517.6527030319 -247517.6527030318 4 0.0000000000 -6200.8980276661 -6200.8980276661 0.0000000000 -6200.8980276661 193696.3920571935 -193696.3920571933 5 0.0000000000 -6293.3316338801 -6293.3316338801 0.0000000000 -6293.3316338801 160640.2156981540 -160640.2156981540 6 0.0000000000 -6352.1072594767 -6352.1072594767 0.0000000000 -6352.1072594767 137340.4957261242 -137340.4957261240 7 0.0000000000 -6395.6463361060 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493 0.0000000000 -6522.9110640843 -6522.9110640843 0.0000000000 -6522.9110640843 -1.4646292484 1.4646292484 494 0.0000000000 -6522.9110643061 -6522.9110643061 0.0000000000 -6522.9110643061 -1.4310130721 1.4310130723 495 0.0000000000 -6522.9110646458 -6522.9110646458 0.0000000000 -6522.9110646458 -1.1157414755 1.1157414755 496 0.0000000000 -6522.9110647172 -6522.9110647172 0.0000000000 -6522.9110647172 -1.0474727380 1.0474727380 497 0.0000000000 -6522.9110648426 -6522.9110648426 0.0000000000 -6522.9110648426 -0.8064592612 0.8064592612 498 0.0000000000 -6522.9110648426 -6522.9110648426 0.0000000000 -6522.9110648426 -0.8064592612 0.8064592612 Loop time of 572.539 on 1 procs for 498 steps with 872 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4748.14396886 -6522.91106484 -6522.91106484 Force two-norm initial, final = 8316.22 0.00648072 Force max component initial, final = 5318.31 0.00217732 Final line search alpha, max atom move = 0.000488281 1.06314e-06 Iterations, force evaluations = 498 3107 Pair time (%) = 572.381 (99.9724) Neigh time (%) = 0.0348561 (0.00608798) Comm time (%) = 0.0035708 (0.000623677) Outpt time (%) = 0.0490725 (0.00857103) Other time (%) = 0.0705132 (0.0123159) Nlocal: 872 ave 872 max 872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 146724 ave 146724 max 146724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146724 Ave neighs/atom = 168.261 Neighbor list builds = 14 Dangerous builds = 0 min_style cg #fix 2 all nve #run 1000