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 -59.8017 0) to (59.7976 59.8017 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.48602 5.48602 4.05 Created 873 atoms create_atoms CPU = 0.00036788 secs 873 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.48602 5.48602 4.05 Created 873 atoms create_atoms CPU = 0.000239849 secs 873 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 15 29 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 1721 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 15 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 5.573 | 5.573 | 5.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5748.7926 0 -5748.7926 -2043.472 218 0 -5766.8462 0 -5766.8462 -6101.0485 Loop time of 2.21349 on 1 procs for 218 steps with 1721 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5748.79259804 -5766.84615981 -5766.84615981 Force two-norm initial, final = 14.145 1.37632e-05 Force max component initial, final = 3.32589 3.13315e-06 Final line search alpha, max atom move = 1 3.13315e-06 Iterations, force evaluations = 218 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1679 | 2.1679 | 2.1679 | 0.0 | 97.94 Neigh | 0.0046551 | 0.0046551 | 0.0046551 | 0.0 | 0.21 Comm | 0.025052 | 0.025052 | 0.025052 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01584 | | | 0.72 Nlocal: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10759 ave 10759 max 10759 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: 239322 ave 239322 max 239322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239322 Ave neighs/atom = 139.06 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 : 218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.573 | 5.573 | 5.573 Mbytes Step Temp E_pair E_mol TotEng Press Volume 218 0 -5766.8462 0 -5766.8462 -6101.0485 28965.597 1218 0 -5767.2277 0 -5767.2277 -703.69859 28764.813 Loop time of 11.2051 on 1 procs for 1000 steps with 1721 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5766.84615981 -5767.22772863 -5767.22772886 Force two-norm initial, final = 154.936 0.0456326 Force max component initial, final = 111.026 0.0308809 Final line search alpha, max atom move = 0.0406809 0.00125626 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.681 | 10.681 | 10.681 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11362 | 0.11362 | 0.11362 | 0.0 | 1.01 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4105 | | | 3.66 Nlocal: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10764 ave 10764 max 10764 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: 239444 ave 239444 max 239444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239444 Ave neighs/atom = 139.131 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 15 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 5.711 | 5.711 | 5.711 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5767.2277 0 -5767.2277 -703.69859 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1721 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: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10769 ave 10769 max 10769 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: 239494 ave 239494 max 239494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239494 Ave neighs/atom = 139.16 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) = 5.711 | 5.711 | 5.711 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 -5767.2277 -5767.2277 59.604435 119.60331 4.0349652 -703.69859 -703.69859 1.7144854 -2113.8227 1.012454 2.5776765 1195.8816 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1721 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: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10769 ave 10769 max 10769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119747 ave 119747 max 119747 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239494 ave 239494 max 239494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239494 Ave neighs/atom = 139.16 Neighbor list builds = 0 Dangerous builds = 0 1721 -5767.22772904174 eV 2.57767649646524 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13