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 = 3.61493 3.61493 3.61493 Created orthogonal box = (0 -71.5755 0) to (43.8286 71.5755 8.85472) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.06862 5.11228 5.90315 Created 2358 atoms create_atoms CPU = 0.000999928 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.06862 5.11228 5.90315 Created 2358 atoms create_atoms CPU = 0.000853062 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 4668 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 12 38 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 11.55 | 11.55 | 11.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16439.314 0 -16439.314 -583.23635 25 0 -16478.945 0 -16478.945 -5772.4251 Loop time of 0.563576 on 1 procs for 25 steps with 4668 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16439.3143718 -16478.930233 -16478.9447901 Force two-norm initial, final = 55.3138 0.413103 Force max component initial, final = 11.0735 0.059475 Final line search alpha, max atom move = 1 0.059475 Iterations, force evaluations = 25 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55526 | 0.55526 | 0.55526 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039942 | 0.0039942 | 0.0039942 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004319 | | | 0.77 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 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: 651864 ave 651864 max 651864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 651864 Ave neighs/atom = 139.645 Neighbor list builds = 0 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.55 | 11.55 | 11.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -16478.945 0 -16478.945 -5772.4251 55555.513 28 0 -16479.29 0 -16479.29 -811.47338 55354.948 Loop time of 0.0870299 on 1 procs for 3 steps with 4668 atoms 103.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16478.9447901 -16479.2899388 -16479.2904934 Force two-norm initial, final = 270.324 0.479537 Force max component initial, final = 192.102 0.0759966 Final line search alpha, max atom move = 0.000209344 1.59094e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084303 | 0.084303 | 0.084303 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002192 | | | 2.52 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14453 ave 14453 max 14453 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: 656784 ave 656784 max 656784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656784 Ave neighs/atom = 140.699 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 12 38 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 11.07 | 11.07 | 11.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16479.29 0 -16479.29 -811.47338 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4668 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14453 ave 14453 max 14453 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: 657528 ave 657528 max 657528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 657528 Ave neighs/atom = 140.859 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) = 11.07 | 11.07 | 11.07 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 -16479.29 -16479.29 43.743335 143.15096 8.83996 -811.47338 -811.47338 -0.33930051 -2432.5385 -1.5423824 2.2813699 1774.7116 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4668 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328764 ave 328764 max 328764 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 657528 ave 657528 max 657528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 657528 Ave neighs/atom = 140.859 Neighbor list builds = 0 Dangerous builds = 0 4668 -16479.3138334085 eV 2.28136994469642 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00