LAMMPS (19 Mar 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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -63.0345 0) to (25.7322 63.0345 8.91391) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.17574 5.46267 5.9426 Created 1201 atoms create_atoms CPU = 0.00112486 secs 1201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.17574 5.46267 5.9426 Created 1201 atoms create_atoms CPU = 0.000979185 secs 1201 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 27 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 2384 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 7.788 | 7.788 | 7.788 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7788.5292 0 -7788.5292 -1297.1838 22 0 -7806.5974 0 -7806.5974 -5487.2701 Loop time of 1.11653 on 1 procs for 22 steps with 2384 atoms 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7788.52923337 -7806.59211421 -7806.5973613 Force two-norm initial, final = 12.4578 0.183121 Force max component initial, final = 1.83062 0.0124532 Final line search alpha, max atom move = 1 0.0124532 Iterations, force evaluations = 22 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0917 | 1.0917 | 1.0917 | 0.0 | 97.78 Neigh | 0.019555 | 0.019555 | 0.019555 | 0.0 | 1.75 Comm | 0.0032616 | 0.0032616 | 0.0032616 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001986 | | | 0.18 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12383 ave 12383 max 12383 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: 757394 ave 757394 max 757394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757394 Ave neighs/atom = 317.699 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) 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) = 7.788 | 7.788 | 7.788 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -7806.5974 0 -7806.5974 -5487.2701 28917.037 25 0 -7806.7127 0 -7806.7127 -1500.1701 28837.564 Loop time of 0.107867 on 1 procs for 3 steps with 2384 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 = -7806.5973613 -7806.71271421 -7806.71273987 Force two-norm initial, final = 118.111 0.197469 Force max component initial, final = 88.4355 0.0360106 Final line search alpha, max atom move = 0.00114177 4.11158e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10607 | 0.10607 | 0.10607 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001343 | | | 1.25 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12373 ave 12373 max 12373 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: 757696 ave 757696 max 757696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757696 Ave neighs/atom = 317.826 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 7.926 | 7.926 | 7.926 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7806.7127 0 -7806.7127 -1500.1701 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12382 ave 12382 max 12382 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: 757898 ave 757898 max 757898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757898 Ave neighs/atom = 317.91 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) = 7.926 | 7.926 | 7.926 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 -7806.7127 -7806.7127 25.693559 126.06896 8.9027899 -1500.1701 -1500.1701 0.58686656 -4499.099 -1.9982079 2.3982894 815.77945 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2384 atoms 139.8% 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12382 ave 12382 max 12382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 378949 ave 378949 max 378949 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757898 ave 757898 max 757898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757898 Ave neighs/atom = 317.91 Neighbor list builds = 0 Dangerous builds = 0 2384 -7806.71273987246 eV 2.39828935596352 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01