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 = 2.8602 2.8602 2.8602 Created orthogonal box = (0 -44.6805 0) to (22.3388 44.6805 2.8602) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.02832 4.02832 2.8602 Created 245 atoms create_atoms CPU = 0.000172138 secs 245 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.02832 4.02832 2.8602 Created 245 atoms create_atoms CPU = 5.38826e-05 secs 245 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 9 34 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 0 atoms, new total = 490 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 9 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.833 | 4.833 | 4.833 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2027.6427 0 -2027.6427 38726.244 96 0 -2089.6995 0 -2089.6995 10465.286 Loop time of 2.64203 on 1 procs for 96 steps with 490 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 = -2027.64265932 -2089.69806626 -2089.69947748 Force two-norm initial, final = 94.0726 0.153768 Force max component initial, final = 28.3796 0.0237602 Final line search alpha, max atom move = 1 0.0237602 Iterations, force evaluations = 96 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6289 | 2.6289 | 2.6289 | 0.0 | 99.50 Neigh | 0.0067611 | 0.0067611 | 0.0067611 | 0.0 | 0.26 Comm | 0.0038824 | 0.0038824 | 0.0038824 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002509 | | | 0.09 Nlocal: 490 ave 490 max 490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3257 ave 3257 max 3257 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: 28350 ave 28350 max 28350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28350 Ave neighs/atom = 57.8571 Neighbor list builds = 1 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 : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.834 | 4.834 | 4.834 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -2089.6995 0 -2089.6995 10465.286 5709.5879 98 0 -2089.7243 0 -2089.7243 5902.1249 5724.5542 Loop time of 0.0712759 on 1 procs for 2 steps with 490 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2089.69947748 -2089.72241339 -2089.72431412 Force two-norm initial, final = 27.1363 1.5243 Force max component initial, final = 20.2819 1.21818 Final line search alpha, max atom move = 0.000172022 0.000209553 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070934 | 0.070934 | 0.070934 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002577 | | | 0.36 Nlocal: 490 ave 490 max 490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3257 ave 3257 max 3257 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: 28344 ave 28344 max 28344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28344 Ave neighs/atom = 57.8449 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 9 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.972 | 4.972 | 4.972 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2089.7243 0 -2089.7243 5902.1249 Loop time of 9.53674e-07 on 1 procs for 0 steps with 490 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: 490 ave 490 max 490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3250 ave 3250 max 3250 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: 28344 ave 28344 max 28344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28344 Ave neighs/atom = 57.8449 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) = 4.972 | 4.972 | 4.972 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 -2089.7243 -2089.7243 22.36824 89.361083 2.8639236 5902.1249 5902.1249 -341.38977 17794.797 252.96731 2.3012127 117.69701 Loop time of 1.90735e-06 on 1 procs for 0 steps with 490 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 | | 1.907e-06 | | |100.00 Nlocal: 490 ave 490 max 490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3250 ave 3250 max 3250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28344 ave 28344 max 28344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28344 Ave neighs/atom = 57.8449 Neighbor list builds = 0 Dangerous builds = 0 490 -2089.72431412345 eV 2.30121268817433 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02