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 -73.2983 0) to (36.6471 73.2983 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.46916 4.46916 4.047 Created 658 atoms create_atoms CPU = 0.00022006 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.46916 4.46916 4.047 Created 658 atoms create_atoms CPU = 9.20296e-05 secs 658 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 = 11 42 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 16 atoms, new total = 1300 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 = 11 42 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) = 13.18 | 13.18 | 13.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4344.7148 0 -4344.7148 23.789537 254 0 -4357.7236 0 -4357.7236 -4690.7984 Loop time of 11.555 on 1 procs for 254 steps with 1300 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 = -4344.71482946 -4357.7235939 -4357.7235939 Force two-norm initial, final = 14.7702 2.03054e-05 Force max component initial, final = 4.0735 3.5477e-06 Final line search alpha, max atom move = 1 3.5477e-06 Iterations, force evaluations = 254 503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.516 | 11.516 | 11.516 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023484 | 0.023484 | 0.023484 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01542 | | | 0.13 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7578 ave 7578 max 7578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55524 ave 55524 max 55524 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111048 ave 111048 max 111048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111048 Ave neighs/atom = 85.4215 Neighbor list builds = 0 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 : 254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.19 | 13.19 | 13.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 254 0 -4357.7236 0 -4357.7236 -4690.7984 21741.89 1254 0 -4357.8398 0 -4357.8398 -1393.5485 21648.831 Loop time of 48.1792 on 1 procs for 1000 steps with 1300 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 = -4357.7235939 -4357.83981827 -4357.83981827 Force two-norm initial, final = 71.9054 0.00354602 Force max component initial, final = 58.5402 0.00282515 Final line search alpha, max atom move = 0.390578 0.00110344 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.766 | 47.766 | 47.766 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088421 | 0.088421 | 0.088421 | 0.0 | 0.18 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3247 | | | 0.67 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7606 ave 7606 max 7606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55582 ave 55582 max 55582 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111164 ave 111164 max 111164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111164 Ave neighs/atom = 85.5108 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 = 11 42 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) = 12.06 | 12.06 | 12.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4357.8398 0 -4357.8398 -1393.5485 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7610 ave 7610 max 7610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55628 ave 55628 max 55628 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111256 ave 111256 max 111256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111256 Ave neighs/atom = 85.5815 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) = 12.06 | 12.06 | 12.06 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 -4357.8398 -4357.8398 36.604919 146.59665 4.0343255 -1393.5485 -1393.5485 -0.20884175 -4180.3448 -0.091981899 2.4336703 392.64901 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7610 ave 7610 max 7610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55628 ave 55628 max 55628 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111256 ave 111256 max 111256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111256 Ave neighs/atom = 85.5815 Neighbor list builds = 0 Dangerous builds = 0 1300 -4357.83981827321 eV 2.43367026965367 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:59