LAMMPS (24 Jan 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 = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -30.0392 0) to (36.7868 30.0392 7.01497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.68196 4.36892 4.67665 Created 663 atoms create_atoms CPU = 0.000974178 secs 663 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.68196 4.36892 4.67665 Created 663 atoms create_atoms CPU = 0.000756979 secs 663 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 7 11 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 21 atoms, new total = 1305 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 7 11 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 7.53 | 7.53 | 7.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5167.4658 0 -5167.4658 35169.177 344 0 -5410.8336 0 -5410.8336 -9189.6814 Loop time of 17.7566 on 1 procs for 344 steps with 1305 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 = -5167.46580837 -5410.82846765 -5410.83355274 Force two-norm initial, final = 188.001 0.351103 Force max component initial, final = 37.6973 0.061074 Final line search alpha, max atom move = 1 0.061074 Iterations, force evaluations = 344 667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.445 | 17.445 | 17.445 | 0.0 | 98.25 Neigh | 0.21303 | 0.21303 | 0.21303 | 0.0 | 1.20 Comm | 0.067678 | 0.067678 | 0.067678 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03039 | | | 0.17 Nlocal: 1305 ave 1305 max 1305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12051 ave 12051 max 12051 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: 786000 ave 786000 max 786000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786000 Ave neighs/atom = 602.299 Neighbor list builds = 9 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.53 | 7.53 | 7.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 344 0 -5410.8336 0 -5410.8336 -9189.6814 15503.704 358 0 -5413.2884 0 -5413.2884 3654.302 15381.916 Loop time of 0.469005 on 1 procs for 14 steps with 1305 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 = -5410.83355274 -5413.28825218 -5413.28842532 Force two-norm initial, final = 352.277 1.9628 Force max component initial, final = 346.19 1.07038 Final line search alpha, max atom move = 0.000443909 0.000475152 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46216 | 0.46216 | 0.46216 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015771 | 0.0015771 | 0.0015771 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005268 | | | 1.12 Nlocal: 1305 ave 1305 max 1305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12027 ave 12027 max 12027 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: 786280 ave 786280 max 786280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786280 Ave neighs/atom = 602.513 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 7 11 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 8.049 | 8.049 | 8.049 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5413.2884 0 -5413.2884 3654.302 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1305 atoms 157.3% 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: 1305 ave 1305 max 1305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12140 ave 12140 max 12140 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: 790868 ave 790868 max 790868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790868 Ave neighs/atom = 606.029 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) = 8.049 | 8.049 | 8.049 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 -5413.2884 -5413.2884 36.979121 60.078321 6.9236651 3654.302 3654.302 -112.07356 11151.662 -76.682304 2.2915446 3066.1887 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1305 atoms 314.6% 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: 1305 ave 1305 max 1305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12140 ave 12140 max 12140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 395434 ave 395434 max 395434 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790868 ave 790868 max 790868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790868 Ave neighs/atom = 606.029 Neighbor list builds = 0 Dangerous builds = 0 1305 -5413.28842531869 eV 2.29154464929965 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18