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 -68.854 0) to (68.85 68.854 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47941 5.47941 4.05 Created 1157 atoms create_atoms CPU = 0.000436068 secs 1157 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47941 5.47941 4.05 Created 1157 atoms create_atoms CPU = 0.000302076 secs 1157 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 16 32 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 2283 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 16 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 6.467 | 6.467 | 6.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7633.3485 0 -7633.3485 -2917.9212 323 0 -7651.6114 0 -7651.6114 -5463.3585 Loop time of 5.64522 on 1 procs for 323 steps with 2283 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7633.34853806 -7651.61142739 -7651.61142739 Force two-norm initial, final = 10.8666 2.33354e-06 Force max component initial, final = 1.63253 1.97546e-07 Final line search alpha, max atom move = 1 1.97546e-07 Iterations, force evaluations = 323 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5233 | 5.5233 | 5.5233 | 0.0 | 97.84 Neigh | 0.042842 | 0.042842 | 0.042842 | 0.0 | 0.76 Comm | 0.049547 | 0.049547 | 0.049547 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02958 | | | 0.52 Nlocal: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13782 ave 13782 max 13782 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: 395898 ave 395898 max 395898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395898 Ave neighs/atom = 173.411 Neighbor list builds = 5 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 : 323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.97 | 9.97 | 9.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 323 0 -7651.6114 0 -7651.6114 -5463.3585 38398.855 1323 0 -7651.9753 0 -7651.9753 -925.67344 38176.021 Loop time of 18.0378 on 1 procs for 1000 steps with 2283 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7651.61142739 -7651.97527568 -7651.97527568 Force two-norm initial, final = 173.245 0.000350133 Force max component initial, final = 131.667 0.000320289 Final line search alpha, max atom move = 0.8794 0.000281662 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.394 | 17.394 | 17.394 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14003 | 0.14003 | 0.14003 | 0.0 | 0.78 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.504 | | | 2.79 Nlocal: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13792 ave 13792 max 13792 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: 396174 ave 396174 max 396174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396174 Ave neighs/atom = 173.532 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 16 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 9.73 | 9.73 | 9.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7651.9753 0 -7651.9753 -925.67344 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2283 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 | | 2.146e-06 | | |100.00 Nlocal: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13812 ave 13812 max 13812 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: 396396 ave 396396 max 396396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396396 Ave neighs/atom = 173.629 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) = 9.73 | 9.73 | 9.73 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 -7651.9753 -7651.9753 68.7024 137.70808 4.0351466 -925.67344 -925.67344 0.013413126 -2777.0336 -0.00017943271 2.537096 1449.1325 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2283 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: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13812 ave 13812 max 13812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 198198 ave 198198 max 198198 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 396396 ave 396396 max 396396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396396 Ave neighs/atom = 173.629 Neighbor list builds = 0 Dangerous builds = 0 2283 -7512.17869722693 eV 2.53709604344581 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23