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 = 3.60566 3.60566 3.60566 Created orthogonal box = (0 -71.3921 0) to (43.7163 71.3921 8.83204) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.05563 5.09918 5.88802 Created 2358 atoms create_atoms CPU = 0.000656128 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.05563 5.09918 5.88802 Created 2358 atoms create_atoms CPU = 0.000565052 secs 2358 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 12 38 3 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 60 atoms, new total = 4656 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 12 38 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 12.29 | 12.29 | 12.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18879.848 0 -18879.848 91034.152 1198 0 -19688.457 0 -19688.457 -17939.159 Loop time of 35.4271 on 1 procs for 1198 steps with 4656 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 = -18879.847934 -19688.4401181 -19688.4570374 Force two-norm initial, final = 1463.94 0.52957 Force max component initial, final = 242.48 0.110286 Final line search alpha, max atom move = 0.842408 0.0929058 Iterations, force evaluations = 1198 2319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.861 | 33.861 | 33.861 | 0.0 | 95.58 Neigh | 1.1391 | 1.1391 | 1.1391 | 0.0 | 3.22 Comm | 0.21265 | 0.21265 | 0.21265 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2142 | | | 0.60 Nlocal: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14361 ave 14361 max 14361 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: 736620 ave 736620 max 736620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736620 Ave neighs/atom = 158.209 Neighbor list builds = 55 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 : 1198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.29 | 12.29 | 12.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1198 0 -19688.457 0 -19688.457 -17939.159 55129.603 1245 0 -19767.893 0 -19767.893 -20869.427 55540.924 Loop time of 0.73971 on 1 procs for 47 steps with 4656 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19688.4570374 -19767.8918251 -19767.8932129 Force two-norm initial, final = 2782.85 5.67131 Force max component initial, final = 2024.8 2.46201 Final line search alpha, max atom move = 0.000150017 0.000369345 Iterations, force evaluations = 47 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69455 | 0.69455 | 0.69455 | 0.0 | 93.89 Neigh | 0.021293 | 0.021293 | 0.021293 | 0.0 | 2.88 Comm | 0.00424 | 0.00424 | 0.00424 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01963 | | | 2.65 Nlocal: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14194 ave 14194 max 14194 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: 744758 ave 744758 max 744758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 744758 Ave neighs/atom = 159.957 Neighbor list builds = 1 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 11 38 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 11.42 | 11.42 | 11.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19767.893 0 -19767.893 -20869.427 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4656 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: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14043 ave 14043 max 14043 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: 745276 ave 745276 max 745276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 745276 Ave neighs/atom = 160.068 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) = 11.42 | 11.42 | 11.42 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 -19767.893 -19767.893 42.097106 142.7842 9.2401856 -20869.427 -20869.427 44.602327 -62578.581 -74.303213 2.3342559 4532.2328 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4656 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: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14043 ave 14043 max 14043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 372638 ave 372638 max 372638 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 745276 ave 745276 max 745276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 745276 Ave neighs/atom = 160.068 Neighbor list builds = 0 Dangerous builds = 0 4656 -19767.893212902 eV 2.33425587582075 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:36