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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -43.1525 0) to (10.1703 43.1525 4.79435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65019 4.79435 4.79435 Created 110 atoms create_atoms CPU = 0.000205994 secs 110 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65019 4.79435 4.79435 Created 110 atoms create_atoms CPU = 8.70228e-05 secs 110 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 9 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 216 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 9 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.871 | 5.871 | 5.871 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 3822.1256 0 3822.1256 18161100 236 0 -7710.0352 0 -7710.0352 81588.502 Loop time of 1.03046 on 1 procs for 236 steps with 216 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 3822.12563289 -7710.02782867 -7710.03515311 Force two-norm initial, final = 79748.8 1.48317 Force max component initial, final = 39887.5 0.273047 Final line search alpha, max atom move = 0.187277 0.0511355 Iterations, force evaluations = 236 447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9576 | 0.9576 | 0.9576 | 0.0 | 92.93 Neigh | 0.029558 | 0.029558 | 0.029558 | 0.0 | 2.87 Comm | 0.037102 | 0.037102 | 0.037102 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006202 | | | 0.60 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14871 ave 14871 max 14871 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: 404094 ave 404094 max 404094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404094 Ave neighs/atom = 1870.81 Neighbor list builds = 5 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 : 236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.254 | 6.254 | 6.254 Mbytes Step Temp E_pair E_mol TotEng Press Volume 236 0 -7710.0352 0 -7710.0352 81588.502 4208.2527 246 0 -7715.0096 0 -7715.0096 -155154.64 4249.1147 Loop time of 0.0230801 on 1 procs for 10 steps with 216 atoms 130.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7710.03515311 -7715.00511505 -7715.00960421 Force two-norm initial, final = 1140.99 13.487 Force max component initial, final = 1087.72 6.73473 Final line search alpha, max atom move = 4.31997e-05 0.000290938 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020601 | 0.020601 | 0.020601 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001696 | | | 7.35 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14943 ave 14943 max 14943 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: 404236 ave 404236 max 404236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404236 Ave neighs/atom = 1871.46 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 9 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 6.39 | 6.39 | 6.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7715.0096 0 -7715.0096 -155154.64 Loop time of 1.19209e-06 on 1 procs for 0 steps with 216 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 | | 1.192e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14889 ave 14889 max 14889 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: 400216 ave 400216 max 400216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400216 Ave neighs/atom = 1852.85 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) = 6.39 | 6.39 | 6.39 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 -7715.0096 -7715.0096 10.263168 86.305062 4.7971221 -155154.64 -155154.64 1806.3572 -469811.16 2540.8756 2.8729481 1577.57 Loop time of 9.53674e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14889 ave 14889 max 14889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 200108 ave 200108 max 200108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 400216 ave 400216 max 400216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400216 Ave neighs/atom = 1852.85 Neighbor list builds = 0 Dangerous builds = 0 216 -7715.00960420748 eV 2.87294812002867 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01