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 -71.6558 0) to (71.6518 71.6558 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72299 5.72299 4.05 Created 1254 atoms create_atoms CPU = 0.000357151 secs 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72299 5.72299 4.05 Created 1254 atoms create_atoms CPU = 0.000226021 secs 1254 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 = 21 41 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 32 atoms, new total = 2476 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 = 21 41 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) = 15.3 | 15.3 | 15.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8258.0063 0 -8258.0063 2919.9231 366 0 -8303.7391 0 -8303.7391 -5526.3042 Loop time of 17.7148 on 1 procs for 366 steps with 2476 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 = -8258.00629845 -8303.73910946 -8303.73910946 Force two-norm initial, final = 48.4526 3.29785e-05 Force max component initial, final = 8.40704 5.12288e-06 Final line search alpha, max atom move = 1 5.12288e-06 Iterations, force evaluations = 366 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.618 | 17.618 | 17.618 | 0.0 | 99.46 Neigh | 0.0075512 | 0.0075512 | 0.0075512 | 0.0 | 0.04 Comm | 0.052034 | 0.052034 | 0.052034 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0369 | | | 0.21 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12041 ave 12041 max 12041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97934 ave 97934 max 97934 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195868 ave 195868 max 195868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195868 Ave neighs/atom = 79.1066 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 : 366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.35 | 15.35 | 15.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 366 0 -8303.7391 0 -8303.7391 -5526.3042 41587.574 1366 0 -8303.97 0 -8303.97 -2491.0386 41417.327 Loop time of 54.394 on 1 procs for 1000 steps with 2476 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 = -8303.73910946 -8303.97004319 -8303.97004337 Force two-norm initial, final = 128.722 0.0153026 Force max component initial, final = 112.385 0.012728 Final line search alpha, max atom move = 0.0218826 0.000278521 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.783 | 53.783 | 53.783 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13003 | 0.13003 | 0.13003 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.481 | | | 0.88 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12033 ave 12033 max 12033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97888 ave 97888 max 97888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195776 ave 195776 max 195776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195776 Ave neighs/atom = 79.0695 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 = 21 41 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) = 15 | 15 | 15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8303.97 0 -8303.97 -2491.0386 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12055 ave 12055 max 12055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196992 ave 196992 max 196992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196992 Ave neighs/atom = 79.5606 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) = 15 | 15 | 15 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 -8303.97 -8303.97 71.651143 143.31169 4.033456 -2491.0386 -2491.0386 0.28974104 -7473.8958 0.49035351 2.5978278 256.12144 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12055 ave 12055 max 12055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196992 ave 196992 max 196992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196992 Ave neighs/atom = 79.5606 Neighbor list builds = 0 Dangerous builds = 0 2476 -8303.97004337202 eV 2.59782782818537 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:12