LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6200000 3.6200000 3.6200000 Created orthogonal box = (0.0000000 -36.563828 0.0000000) to (25.851971 36.563828 5.1194531) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5621125 5.7349346 5.1194531 Created 410 atoms create_atoms CPU = 0.000 seconds 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5621125 5.7349346 5.1194531 Created 410 atoms create_atoms CPU = 0.000 seconds 410 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 = 8 21 2 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 804 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) 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 = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.937 | 4.937 | 4.937 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2809.4644 0 -2809.4644 4432.6765 60 0 -2831.5542 0 -2831.5542 -10572.283 Loop time of 2.4955 on 1 procs for 60 steps with 804 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 = -2809.46441858974 -2831.55170060351 -2831.5541930253 Force two-norm initial, final = 27.778371 0.13396937 Force max component initial, final = 6.3863740 0.032755008 Final line search alpha, max atom move = 1.0000000 0.032755008 Iterations, force evaluations = 60 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4875 | 2.4875 | 2.4875 | 0.0 | 99.68 Neigh | 0.0021249 | 0.0021249 | 0.0021249 | 0.0 | 0.09 Comm | 0.0033492 | 0.0033492 | 0.0033492 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002531 | | | 0.10 Nlocal: 804.000 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4306.00 ave 4306 max 4306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105648.0 ave 105648 max 105648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105648 Ave neighs/atom = 131.40299 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.938 | 4.938 | 4.938 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -2831.5542 0 -2831.5542 -10572.283 9678.2957 66 0 -2831.716 0 -2831.716 -2858.3608 9622.7289 Loop time of 0.216526 on 1 procs for 6 steps with 804 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 = -2831.55419302529 -2831.71544076142 -2831.71595891172 Force two-norm initial, final = 74.089135 0.28819721 Force max component initial, final = 57.896935 0.14970938 Final line search alpha, max atom move = 0.00021429454 3.2081904e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21524 | 0.21524 | 0.21524 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002724 | 0.0002724 | 0.0002724 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001018 | | | 0.47 Nlocal: 804.000 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369.00 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105644.0 ave 105644 max 105644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105644 Ave neighs/atom = 131.39801 Neighbor list builds = 0 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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.076 | 5.076 | 5.076 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2831.716 0 -2831.716 -2858.3608 Loop time of 2.10002e-06 on 1 procs for 0 steps with 804 atoms 95.2% 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 | | 2.1e-06 | | |100.00 Nlocal: 804.000 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369.00 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105728.0 ave 105728 max 105728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105728 Ave neighs/atom = 131.50249 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) = 5.076 | 5.076 | 5.076 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 -2831.716 -2831.716 25.727589 73.127656 5.1146686 -2858.3608 -2858.3608 -2.2891064 -8547.8902 -24.903195 2.3171123 490.31232 Loop time of 2.20002e-06 on 1 procs for 0 steps with 804 atoms 272.7% 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 | | 2.2e-06 | | |100.00 Nlocal: 804.000 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369.00 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52864.0 ave 52864 max 52864 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105728.0 ave 105728 max 105728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105728 Ave neighs/atom = 131.50249 Neighbor list builds = 0 Dangerous builds = 0 804 -2831.71595891172 eV 2.31711225689728 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02