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 = 4.047 4.047 4.047 Created orthogonal box = (0 -79.7207 0) to (39.8583 79.7207 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.34184 5.34184 4.047 Created 778 atoms create_atoms CPU = 0.000254154 secs 778 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.34184 5.34184 4.047 Created 778 atoms create_atoms CPU = 0.000149012 secs 778 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 45 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 14 atoms, new total = 1542 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 45 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) = 13.7 | 13.7 | 13.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5142.0401 0 -5142.0401 2678.5317 378 0 -5168.2016 0 -5168.2016 -2026.137 Loop time of 18.5636 on 1 procs for 378 steps with 1542 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5142.04012001 -5168.20159046 -5168.20159046 Force two-norm initial, final = 30.8992 8.28521e-06 Force max component initial, final = 6.27938 1.78831e-06 Final line search alpha, max atom move = 1 1.78831e-06 Iterations, force evaluations = 378 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.497 | 18.497 | 18.497 | 0.0 | 99.64 Neigh | 0.0032148 | 0.0032148 | 0.0032148 | 0.0 | 0.02 Comm | 0.03791 | 0.03791 | 0.03791 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02552 | | | 0.14 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8683 ave 8683 max 8683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65916 ave 65916 max 65916 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131832 ave 131832 max 131832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131832 Ave neighs/atom = 85.4942 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 : 378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.7 | 13.7 | 13.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 378 0 -5168.2016 0 -5168.2016 -2026.137 25718.951 1378 0 -5168.2506 0 -5168.2506 21.338262 25651.311 Loop time of 50.778 on 1 procs for 1000 steps with 1542 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5168.20159046 -5168.2506124 -5168.2506124 Force two-norm initial, final = 52.1402 0.00352773 Force max component initial, final = 38.9988 0.0021765 Final line search alpha, max atom move = 0.254799 0.000554569 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.339 | 50.339 | 50.339 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097338 | 0.097338 | 0.097338 | 0.0 | 0.19 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3412 | | | 0.67 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65996 ave 65996 max 65996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131992 ave 131992 max 131992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131992 Ave neighs/atom = 85.5979 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 45 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) = 12.58 | 12.58 | 12.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5168.2506 0 -5168.2506 21.338262 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1542 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 | | 2.146e-06 | | |100.00 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66006 ave 66006 max 66006 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132012 ave 132012 max 132012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132012 Ave neighs/atom = 85.6109 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) = 12.58 | 12.58 | 12.58 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 -5168.2506 -5168.2506 39.814941 159.44139 4.0407541 21.338262 21.338262 0.039863633 63.839189 0.13573378 2.4189873 674.93818 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66006 ave 66006 max 66006 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132012 ave 132012 max 132012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132012 Ave neighs/atom = 85.6109 Neighbor list builds = 0 Dangerous builds = 0 1542 -5168.25061240441 eV 2.41898734957281 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:09