LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -38.3729 0) to (46.9926 38.3729 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98087 5.58098 5.97409 Created 1324 atoms create_atoms CPU = 0.000643969 secs 1324 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98087 5.58098 5.97409 Created 1324 atoms create_atoms CPU = 0.000509024 secs 1324 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 22 3 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 2602 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.017 | 6.017 | 6.017 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10294.915 0 -10294.915 -1212.2519 696 0 -10509.845 0 -10509.845 -65816.162 Loop time of 10.5941 on 1 procs for 696 steps with 2602 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 = -10294.9145344 -10509.8350807 -10509.8452146 Force two-norm initial, final = 41.5316 0.303041 Force max component initial, final = 5.4698 0.0326674 Final line search alpha, max atom move = 0.560943 0.0183245 Iterations, force evaluations = 696 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.294 | 10.294 | 10.294 | 0.0 | 97.17 Neigh | 0.15581 | 0.15581 | 0.15581 | 0.0 | 1.47 Comm | 0.069258 | 0.069258 | 0.069258 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07466 | | | 0.70 Nlocal: 2602 ave 2602 max 2602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8087 ave 8087 max 8087 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: 355446 ave 355446 max 355446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355446 Ave neighs/atom = 136.605 Neighbor list builds = 15 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 : 696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.02 | 6.02 | 6.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 696 0 -10509.845 0 -10509.845 -65816.162 32318.183 745 0 -10551.481 0 -10551.481 -26035.817 31494.503 Loop time of 0.375013 on 1 procs for 49 steps with 2602 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10509.8452146 -10551.4703545 -10551.4807112 Force two-norm initial, final = 1896.55 22.3641 Force max component initial, final = 1894.4 17.6935 Final line search alpha, max atom move = 7.07465e-05 0.00125175 Iterations, force evaluations = 49 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34282 | 0.34282 | 0.34282 | 0.0 | 91.42 Neigh | 0.018999 | 0.018999 | 0.018999 | 0.0 | 5.07 Comm | 0.0025251 | 0.0025251 | 0.0025251 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01067 | | | 2.85 Nlocal: 2602 ave 2602 max 2602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8089 ave 8089 max 8089 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: 363802 ave 363802 max 363802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363802 Ave neighs/atom = 139.816 Neighbor list builds = 2 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.157 | 6.157 | 6.157 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10551.481 0 -10551.481 -26035.817 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2602 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 | | 1.907e-06 | | |100.00 Nlocal: 2602 ave 2602 max 2602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8089 ave 8089 max 8089 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: 363976 ave 363976 max 363976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363976 Ave neighs/atom = 139.883 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.157 | 6.157 | 6.157 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 -10551.481 -10551.481 44.885833 76.745857 9.1426168 -26035.817 -26035.817 606.95873 -79632.735 918.32416 2.3543161 4393.381 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2602 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: 2602 ave 2602 max 2602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8089 ave 8089 max 8089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181988 ave 181988 max 181988 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363976 ave 363976 max 363976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363976 Ave neighs/atom = 139.883 Neighbor list builds = 0 Dangerous builds = 0 2602 -10551.4807112106 eV 2.35431609764368 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11