LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -41.7013 0) to (41.6973 41.7013 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.50719 5.50719 4.05 Created 426 atoms create_atoms CPU = 0.00019598 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.50719 5.50719 4.05 Created 426 atoms create_atoms CPU = 8.39233e-05 secs 426 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 24 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 18 atoms, new total = 834 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 24 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 11.64 | 11.64 | 11.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2754.5287 0 -2754.5287 8078.2354 291 0 -2787.0723 0 -2787.0723 -3264.0824 Loop time of 5.04861 on 1 procs for 291 steps with 834 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2754.52866294 -2787.07233027 -2787.07233027 Force two-norm initial, final = 51.0935 1.44536e-05 Force max component initial, final = 12.8592 2.80356e-06 Final line search alpha, max atom move = 1 2.80356e-06 Iterations, force evaluations = 291 575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0175 | 5.0175 | 5.0175 | 0.0 | 99.38 Neigh | 0.0017719 | 0.0017719 | 0.0017719 | 0.0 | 0.04 Comm | 0.017176 | 0.017176 | 0.017176 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01214 | | | 0.24 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4992 ave 4992 max 4992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32870 ave 32870 max 32870 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65740 ave 65740 max 65740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65740 Ave neighs/atom = 78.8249 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.65 | 11.65 | 11.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 291 0 -2787.0723 0 -2787.0723 -3264.0824 14084.543 1291 0 -2787.1354 0 -2787.1354 -545.50829 14032.091 Loop time of 17.4371 on 1 procs for 1000 steps with 834 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2787.07233027 -2787.13544367 -2787.13544367 Force two-norm initial, final = 38.8521 0.0019167 Force max component initial, final = 33.7759 0.00178536 Final line search alpha, max atom move = 0.243158 0.000434125 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.196 | 17.196 | 17.196 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052717 | 0.052717 | 0.052717 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1882 | | | 1.08 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4893 ave 4893 max 4893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33026 ave 33026 max 33026 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66052 ave 66052 max 66052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66052 Ave neighs/atom = 79.199 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 24 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.54 | 10.54 | 10.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2787.1354 0 -2787.1354 -545.50829 Loop time of 9.53674e-07 on 1 procs for 0 steps with 834 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4928 ave 4928 max 4928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33410 ave 33410 max 33410 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66820 ave 66820 max 66820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66820 Ave neighs/atom = 80.1199 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.54 | 10.54 | 10.54 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -2787.1354 -2787.1354 41.697095 83.402681 4.0349354 -545.50829 -545.50829 -0.20385057 -1636.3849 0.063840644 2.5227818 694.85257 Loop time of 1.19209e-06 on 1 procs for 0 steps with 834 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4928 ave 4928 max 4928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33410 ave 33410 max 33410 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66820 ave 66820 max 66820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66820 Ave neighs/atom = 80.1199 Neighbor list builds = 0 Dangerous builds = 0 834 -2787.13544366733 eV 2.52278176402268 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:22