LAMMPS (1 Feb 2014) Processor partition = 2 WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.431 5.431 5.431 Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) 1 by 1 by 1 MPI processor grid Created 512 atoms 512 atoms in group Si 1 atoms in group del Deleted 1 atoms, new total = 511 7 atoms in group vacneigh Displacing atoms ... WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 3.88288 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -593.40319 0 -593.40319 355294.02 36 0 -2213.3331 0 -2213.3331 -3384.3213 Loop time of 0.097352 on 1 procs (1 MPI x 1 OpenMP) for 36 steps with 511 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -593.403188091 -2213.33109355 -2213.33313829 Force two-norm initial, final = 1101.83 0.16935 Force max component initial, final = 334.493 0.0219878 Final line search alpha, max atom move = 0.125 0.00274847 Iterations, force evaluations = 36 76 Pair time (%) = 0.0944731 (97.0428) Neigh time (%) = 0.000951052 (0.97692) Comm time (%) = 0.000858784 (0.882143) Outpt time (%) = 0 (0) Other time (%) = 0.00106907 (1.09815) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1451 ave 1451 max 1451 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: 17378 ave 17378 max 17378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17378 Ave neighs/atom = 34.0078 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 3.19623 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2211.7927 0 -2211.7927 -3151.3689 50 0.0022000674 -2213.3373 0 -2213.3371 -3383.0844 Loop time of 0.0501029 on 1 procs (1 MPI x 1 OpenMP) for 50 steps with 511 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2211.79270227 -2213.33724154 -2213.3372627 Force two-norm initial, final = 7.55364 0.0302044 Force max component initial, final = 1.68935 0.00211847 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 50 50 Pair time (%) = 0.0447426 (89.3013) Neigh time (%) = 0 (0) Comm time (%) = 0.000532866 (1.06354) Outpt time (%) = 8.82149e-06 (0.0176067) Other time (%) = 0.00481868 (9.61755) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1451 ave 1451 max 1451 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: 17376 ave 17376 max 17376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17376 Ave neighs/atom = 34.0039 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... Memory usage per processor = 3.19623 Mbytes Step Temp E_pair E_mol TotEng Press 50 0 -2213.3373 0 -2213.3373 -3383.0996 60 0.00019176881 -2213.3373 0 -2213.3373 -3383.4562 Loop time of 0.011023 on 1 procs (1 MPI x 1 OpenMP) for 10 steps with 511 atoms Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -2213.3372627 -2213.33731839 -2213.33732258 Force two-norm initial, final = 0.0302044 0.00950753 Force max component initial, final = 0.00211847 0.000687161 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 10 10 Pair time (%) = 0.00979805 (88.887) Neigh time (%) = 0 (0) Comm time (%) = 0.000121593 (1.10308) Outpt time (%) = 0 (0) Other time (%) = 0.0011034 (10.0099) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1451 ave 1451 max 1451 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: 17364 ave 17364 max 17364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17364 Ave neighs/atom = 33.9804 Neighbor list builds = 0 Dangerous builds = 0