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 = 4.0502 4.0502 4.0502 Created orthogonal box = (0 -73.3563 0) to (36.6761 73.3563 4.0502) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4727 4.4727 4.0502 Created 658 atoms create_atoms CPU = 0.000307083 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4727 4.4727 4.0502 Created 658 atoms create_atoms CPU = 0.000146866 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 9 35 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 9 35 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.102 | 5.102 | 5.102 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4641.981 0 -4641.981 -1009.8308 93 0 -4648.7686 0 -4648.7686 -1843.5241 Loop time of 0.876353 on 1 procs for 93 steps with 1300 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4641.98098929 -4648.76864783 -4648.76864783 Force two-norm initial, final = 8.09128 0.0196929 Force max component initial, final = 2.07902 0.00292445 Final line search alpha, max atom move = 3.05176e-05 8.92471e-08 Iterations, force evaluations = 93 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85424 | 0.85424 | 0.85424 | 0.0 | 97.48 Neigh | 0.0053761 | 0.0053761 | 0.0053761 | 0.0 | 0.61 Comm | 0.010912 | 0.010912 | 0.010912 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005829 | | | 0.67 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 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: 182184 ave 182184 max 182184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182184 Ave neighs/atom = 140.142 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.102 | 5.102 | 5.102 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -4648.7686 0 -4648.7686 -1843.5241 21793.506 98 0 -4648.7905 0 -4648.7905 -781.90348 21762.6 Loop time of 0.222697 on 1 procs for 5 steps with 1300 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4648.76864783 -4648.79054639 -4648.79054639 Force two-norm initial, final = 22.6497 0.0536273 Force max component initial, final = 17.4297 0.0356145 Final line search alpha, max atom move = 2.19479e-06 7.81665e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21295 | 0.21295 | 0.21295 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022621 | 0.0022621 | 0.0022621 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007483 | | | 3.36 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9271 ave 9271 max 9271 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: 182252 ave 182252 max 182252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182252 Ave neighs/atom = 140.194 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 9 35 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.24 | 5.24 | 5.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4648.7905 0 -4648.7905 -781.90348 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: 9271 ave 9271 max 9271 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: 182280 ave 182280 max 182280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182280 Ave neighs/atom = 140.215 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) = 5.24 | 5.24 | 5.24 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 -4648.7905 -4648.7905 36.64142 146.71257 4.0482857 -781.90348 -781.90348 -2.2218297 -2346.1093 2.6207265 2.6010836 238.5742 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: 9271 ave 9271 max 9271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91140 ave 91140 max 91140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182280 ave 182280 max 182280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182280 Ave neighs/atom = 140.215 Neighbor list builds = 0 Dangerous builds = 0 1300 -4648.79054639417 eV 2.60108358822482 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01