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 = 3.52 3.52 3.52 Created orthogonal box = (0 -35.9006 0) to (31.0878 35.9006 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57986 5.52263 6.09682 Created 628 atoms create_atoms CPU = 0.000400782 secs 628 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57986 5.52263 6.09682 Created 629 atoms create_atoms CPU = 0.000287056 secs 629 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 9 19 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1233 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 9 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.45 | 5.45 | 5.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5414.7491 0 -5414.7491 8404.1102 74 0 -5458.9415 0 -5458.9415 -3083.1123 Loop time of 0.620622 on 1 procs for 74 steps with 1233 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5414.7490765 -5458.93680535 -5458.94149413 Force two-norm initial, final = 42.828 0.236651 Force max component initial, final = 8.02158 0.072629 Final line search alpha, max atom move = 1 0.072629 Iterations, force evaluations = 74 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59622 | 0.59622 | 0.59622 | 0.0 | 96.07 Neigh | 0.014758 | 0.014758 | 0.014758 | 0.0 | 2.38 Comm | 0.0056515 | 0.0056515 | 0.0056515 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003996 | | | 0.64 Nlocal: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6217 ave 6217 max 6217 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: 213664 ave 213664 max 213664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213664 Ave neighs/atom = 173.288 Neighbor list builds = 3 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 : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.45 | 5.45 | 5.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -5458.9415 0 -5458.9415 -3083.1123 13608.972 76 0 -5458.9707 0 -5458.9707 -1077.8892 13593.554 Loop time of 0.0204091 on 1 procs for 2 steps with 1233 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5458.94149413 -5458.96622335 -5458.97071864 Force two-norm initial, final = 39.0524 2.19632 Force max component initial, final = 39.0478 1.72109 Final line search alpha, max atom move = 9.5485e-05 0.000164338 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019775 | 0.019775 | 0.019775 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004914 | | | 2.41 Nlocal: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6210 ave 6210 max 6210 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: 213750 ave 213750 max 213750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213750 Ave neighs/atom = 173.358 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 9 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.588 | 5.588 | 5.588 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5458.9707 0 -5458.9707 -1077.8892 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1233 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: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6210 ave 6210 max 6210 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: 213784 ave 213784 max 213784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213784 Ave neighs/atom = 173.385 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) = 5.588 | 5.588 | 5.588 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 -5458.9707 -5458.9707 31.10029 71.801242 6.087467 -1077.8892 -1077.8892 202.93387 -3594.504 157.9026 2.2285278 858.99578 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1233 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: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6210 ave 6210 max 6210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106892 ave 106892 max 106892 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213784 ave 213784 max 213784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213784 Ave neighs/atom = 173.385 Neighbor list builds = 0 Dangerous builds = 0 1233 -5458.9707186368 eV 2.22852778774149 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00