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 = 3.17012 3.17012 3.17012 Created orthogonal box = (0 -36.9728 0) to (18.4848 36.9728 3.17012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.34937 4.34937 3.17012 Created 137 atoms create_atoms CPU = 0.000198126 secs 137 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.34937 4.34937 3.17012 Created 137 atoms create_atoms CPU = 4.98295e-05 secs 137 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 6 21 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 7.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 268 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.423 | 4.423 | 4.423 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2882.2445 0 -2882.2445 -8702.9346 22 0 -2892.4438 0 -2892.4438 -21359.549 Loop time of 1.6956 on 1 procs for 22 steps with 268 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2882.24447585 -2892.44195102 -2892.44376639 Force two-norm initial, final = 23.5411 0.140839 Force max component initial, final = 12.7049 0.0208294 Final line search alpha, max atom move = 1 0.0208294 Iterations, force evaluations = 22 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6938 | 1.6938 | 1.6938 | 0.0 | 99.90 Neigh | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.04 Comm | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003879 | | | 0.02 Nlocal: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2870 ave 2870 max 2870 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: 29046 ave 29046 max 29046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29046 Ave neighs/atom = 108.381 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.423 | 4.423 | 4.423 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -2892.4438 0 -2892.4438 -21359.549 4333.1521 26 0 -2892.6046 0 -2892.6046 -5365.078 4305.3868 Loop time of 0.290918 on 1 procs for 4 steps with 268 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2892.44376639 -2892.60302303 -2892.60459254 Force two-norm initial, final = 70.7273 0.52915 Force max component initial, final = 51.4483 0.368538 Final line search alpha, max atom move = 0.00018229 6.71808e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29048 | 0.29048 | 0.29048 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000325 | | | 0.11 Nlocal: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2866 ave 2866 max 2866 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: 29028 ave 29028 max 29028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29028 Ave neighs/atom = 108.313 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.56 | 4.56 | 4.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2892.6046 0 -2892.6046 -5365.078 Loop time of 9.53674e-07 on 1 procs for 0 steps with 268 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: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2866 ave 2866 max 2866 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: 29084 ave 29084 max 29084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29084 Ave neighs/atom = 108.522 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) = 4.56 | 4.56 | 4.56 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 -2892.6046 -2892.6046 18.428172 73.945648 3.1594923 -5365.078 -5365.078 136.72486 -16124.605 -107.35404 2.5042238 209.71165 Loop time of 9.53674e-07 on 1 procs for 0 steps with 268 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: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2866 ave 2866 max 2866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29084 ave 29084 max 29084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29084 Ave neighs/atom = 108.522 Neighbor list builds = 0 Dangerous builds = 0 268 -1760.18504957566 eV 2.50422383422106 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02