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 -69.6313 0) to (34.8136 69.6313 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64545 5.64545 4.047 Created 594 atoms create_atoms CPU = 0.000316143 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64545 5.64545 4.047 Created 594 atoms create_atoms CPU = 0.000195026 secs 594 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 = 10 40 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 = 1170 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 = 10 40 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) = 12.91 | 12.91 | 12.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3902.4522 0 -3902.4522 477.4138 344 0 -3920.0257 0 -3920.0257 -5249.4261 Loop time of 12.9768 on 1 procs for 344 steps with 1170 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 = -3902.45219269 -3920.02574903 -3920.02574903 Force two-norm initial, final = 17.4677 1.12854e-05 Force max component initial, final = 5.33823 2.11745e-06 Final line search alpha, max atom move = 1 2.11745e-06 Iterations, force evaluations = 344 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.928 | 12.928 | 12.928 | 0.0 | 99.62 Neigh | 0.0023952 | 0.0023952 | 0.0023952 | 0.0 | 0.02 Comm | 0.02796 | 0.02796 | 0.02796 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01897 | | | 0.15 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49986 ave 49986 max 49986 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99972 ave 99972 max 99972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99972 Ave neighs/atom = 85.4462 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 : 344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.91 | 12.91 | 12.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 344 0 -3920.0257 0 -3920.0257 -5249.4261 19620.787 1344 0 -3920.1604 0 -3920.1604 -1375.7632 19521.992 Loop time of 39.2132 on 1 procs for 1000 steps with 1170 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 = -3920.02574903 -3920.16035934 -3920.16035934 Force two-norm initial, final = 75.0525 0.00380624 Force max component initial, final = 54.5286 0.00342051 Final line search alpha, max atom move = 0.920868 0.00314984 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.866 | 38.866 | 38.866 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076503 | 0.076503 | 0.076503 | 0.0 | 0.20 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2711 | | | 0.69 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49966 ave 49966 max 49966 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99932 ave 99932 max 99932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99932 Ave neighs/atom = 85.412 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 = 10 40 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) = 11.79 | 11.79 | 11.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3920.1604 0 -3920.1604 -1375.7632 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1170 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: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50002 ave 50002 max 50002 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100004 ave 100004 max 100004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100004 Ave neighs/atom = 85.4735 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) = 11.79 | 11.79 | 11.79 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 -3920.1604 -3920.1604 34.717304 139.26252 4.0377916 -1375.7632 -1375.7632 0.27994572 -4127.5985 0.02891117 2.4441441 638.62256 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1170 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: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50002 ave 50002 max 50002 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100004 ave 100004 max 100004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100004 Ave neighs/atom = 85.4735 Neighbor list builds = 0 Dangerous builds = 0 1170 -3920.16035933842 eV 2.44414413659901 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:52