LAMMPS (5 Mar 2012) ########################################################## # structure ########################################################## units metal newton on dimension 3 boundary p p p atom_style atomic read_data coo orthogonal box = (-43.219 -43.219 -43.219) to (0 0 0) 2 by 2 by 3 MPI processor grid 13918 atoms pair_style airebo 3.0 0 0 pair_coeff * * CH.airebo C neigh_modify every 1 delay 0 check yes compute _rg all gyration #--------------------------------------- min_style cg min_modify line quadratic timestep 0.0005 dump 1 all xyz 10000 out.xyz dump_modify 1 append yes # geometry optimization minimize 1.0e-16 1.0e-8 15000 30000 Memory usage per processor = 5.75162 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -100254.57 0 -100254.57 69803.909 573 0 -100787.23 0 -100787.23 7922.6404 Loop time of 162.266 on 12 procs for 573 steps with 13918 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -100254.570499 -100787.233259 -100787.233259 Force two-norm initial, final = 578.753 4.74628 Force max component initial, final = 152.668 1.82271 Final line search alpha, max atom move = 4.08764e-10 7.45058e-10 Iterations, force evaluations = 573 4158 Pair time (%) = 132.091 (81.4042) Neigh time (%) = 0 (0) Comm time (%) = 27.8086 (17.1377) Outpt time (%) = 0 (0) Other time (%) = 2.3661 (1.45816) Nlocal: 1159.83 ave 1328 max 1036 min Histogram: 1 2 1 3 1 0 2 1 0 1 Nghost: 6000.5 ave 6128 max 5828 min Histogram: 1 0 1 2 0 1 3 1 2 1 Neighs: 0 ave 0 max 0 min Histogram: 12 0 0 0 0 0 0 0 0 0 FullNghs: 422322 ave 482815 max 375472 min Histogram: 1 1 2 2 2 0 2 1 0 1 Total # of neighbors = 5067868 Ave neighs/atom = 364.123 Neighbor list builds = 0 Dangerous builds = 0 variable e equal etotal print "@ $e" @ -100787.2333 undump 1 #---------------------------------------