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 = 4.0497 4.0497 4.0497 Created orthogonal box = (0 -56.8442 0) to (56.8402 56.8442 4.0497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.32793 4.32793 4.0497 Created 789 atoms create_atoms CPU = 0.000221014 secs 789 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.32793 4.32793 4.0497 Created 789 atoms create_atoms CPU = 0.000102997 secs 789 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 15 30 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 7.60004 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 1551 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 15 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 5.512 | 5.512 | 5.512 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5202.9958 0 -5202.9958 -2724.8558 343 0 -5215.6448 0 -5215.6448 -8789.07 Loop time of 2.20517 on 1 procs for 343 steps with 1551 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 = -5202.99579768 -5215.6448226 -5215.6448226 Force two-norm initial, final = 13.3873 6.78584e-06 Force max component initial, final = 3.47202 1.94789e-06 Final line search alpha, max atom move = 1 1.94789e-06 Iterations, force evaluations = 343 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.148 | 2.148 | 2.148 | 0.0 | 97.41 Neigh | 0.0033431 | 0.0033431 | 0.0033431 | 0.0 | 0.15 Comm | 0.032912 | 0.032912 | 0.032912 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02091 | | | 0.95 Nlocal: 1551 ave 1551 max 1551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9508 ave 9508 max 9508 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: 167304 ave 167304 max 167304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167304 Ave neighs/atom = 107.868 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 : 343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.512 | 5.512 | 5.512 Mbytes Step Temp E_pair E_mol TotEng Press Volume 343 0 -5215.6448 0 -5215.6448 -8789.07 26169.451 1343 0 -5216.1073 0 -5216.1073 -2562.7078 25958.324 Loop time of 6.99496 on 1 procs for 1000 steps with 1551 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5215.6448226 -5216.10730897 -5216.10730943 Force two-norm initial, final = 159.341 0.0640477 Force max component initial, final = 112.828 0.0558121 Final line search alpha, max atom move = 0.0415568 0.00231937 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5741 | 6.5741 | 6.5741 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093182 | 0.093182 | 0.093182 | 0.0 | 1.33 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3276 | | | 4.68 Nlocal: 1551 ave 1551 max 1551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 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: 166660 ave 166660 max 166660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166660 Ave neighs/atom = 107.453 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 15 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 5.268 | 5.268 | 5.268 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5216.1073 0 -5216.1073 -2562.7078 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1551 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: 1551 ave 1551 max 1551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9436 ave 9436 max 9436 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: 178444 ave 178444 max 178444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178444 Ave neighs/atom = 115.051 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) = 5.268 | 5.268 | 5.268 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 -5216.1073 -5216.1073 56.606839 113.6885 4.0335849 -2562.7078 -2562.7078 -3.4306437 -7682.8296 -1.8630578 2.6703569 286.83591 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1551 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: 1551 ave 1551 max 1551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9436 ave 9436 max 9436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89222 ave 89222 max 89222 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178444 ave 178444 max 178444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178444 Ave neighs/atom = 115.051 Neighbor list builds = 0 Dangerous builds = 0 1551 -5216.10730943121 eV 2.67035689602923 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09