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 = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -65.3045 0) to (32.6502 65.3045 4.04976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.52542 5.52542 4.04976 Created 521 atoms create_atoms CPU = 0.0002141 secs 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.52542 5.52542 4.04976 Created 521 atoms create_atoms CPU = 0.000102043 secs 521 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 8 31 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1031 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 8 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.039 | 5.039 | 5.039 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3403.5195 0 -3403.5195 1491.5974 72 0 -3413.9033 0 -3413.9033 -3267.2256 Loop time of 0.734666 on 1 procs for 72 steps with 1031 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3403.51946527 -3413.90326413 -3413.90326413 Force two-norm initial, final = 17.8724 0.0280866 Force max component initial, final = 4.78999 0.00636283 Final line search alpha, max atom move = 1.52588e-05 9.7089e-08 Iterations, force evaluations = 72 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71922 | 0.71922 | 0.71922 | 0.0 | 97.90 Neigh | 0.0041049 | 0.0041049 | 0.0041049 | 0.0 | 0.56 Comm | 0.0074649 | 0.0074649 | 0.0074649 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003872 | | | 0.53 Nlocal: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7889 ave 7889 max 7889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178402 ave 178402 max 178402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178402 Ave neighs/atom = 173.038 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.039 | 5.039 | 5.039 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -3413.9033 0 -3413.9033 -3267.2256 17269.878 111 0 -3413.9655 0 -3413.9655 -462.73505 17205.875 Loop time of 0.411515 on 1 procs for 39 steps with 1031 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3413.90326413 -3413.96546373 -3413.96546373 Force two-norm initial, final = 46.8463 0.0709019 Force max component initial, final = 34.6643 0.0519595 Final line search alpha, max atom move = 1.63419e-06 8.49115e-08 Iterations, force evaluations = 39 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39431 | 0.39431 | 0.39431 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041125 | 0.0041125 | 0.0041125 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01309 | | | 3.18 Nlocal: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7889 ave 7889 max 7889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178508 ave 178508 max 178508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178508 Ave neighs/atom = 173.141 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 8 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.177 | 5.177 | 5.177 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3413.9655 0 -3413.9655 -462.73505 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1031 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: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7889 ave 7889 max 7889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178686 ave 178686 max 178686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178686 Ave neighs/atom = 173.313 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) = 5.177 | 5.177 | 5.177 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 -3413.9655 -3413.9655 32.591582 130.60905 4.0420163 -462.73505 -462.73505 -2.0370062 -1390.9973 4.8291052 2.5602597 489.7819 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1031 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: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7889 ave 7889 max 7889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89343 ave 89343 max 89343 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178686 ave 178686 max 178686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178686 Ave neighs/atom = 173.313 Neighbor list builds = 0 Dangerous builds = 0 1031 -3413.9654637292 eV 2.5602597494318 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01