LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -59.3146 0) to (29.6557 59.3146 3.1435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.33173 4.33173 3.1435 Created 357 atoms create_atoms CPU = 0.000549793 secs 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.33173 4.33173 3.1435 Created 357 atoms create_atoms CPU = 0.000325203 secs 357 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 6 24 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 706 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 5.375 | 5.375 | 5.375 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4567.0418 0 -4567.0418 31682.27 62 0 -4706.9822 0 -4706.9822 -14062.427 Loop time of 0.78501 on 1 procs for 62 steps with 706 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4567.041782 -4706.97759817 -4706.98217447 Force two-norm initial, final = 281.476 0.365684 Force max component initial, final = 116.112 0.0735251 Final line search alpha, max atom move = 1 0.0735251 Iterations, force evaluations = 62 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76573 | 0.76573 | 0.76573 | 0.0 | 97.54 Neigh | 0.007247 | 0.007247 | 0.007247 | 0.0 | 0.92 Comm | 0.0087521 | 0.0087521 | 0.0087521 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003284 | | | 0.42 Nlocal: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9593 ave 9593 max 9593 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: 195406 ave 195406 max 195406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195406 Ave neighs/atom = 276.779 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -4706.9822 0 -4706.9822 -14062.427 11058.941 92 0 -4712.0696 0 -4712.0696 25000.871 10899.207 Loop time of 0.235627 on 1 procs for 30 steps with 706 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4706.98217447 -4712.06779528 -4712.06964272 Force two-norm initial, final = 322.312 5.16094 Force max component initial, final = 321.694 3.37812 Final line search alpha, max atom move = 0.000504023 0.00170265 Iterations, force evaluations = 30 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22618 | 0.22618 | 0.22618 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022049 | 0.0022049 | 0.0022049 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007238 | | | 3.07 Nlocal: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8996 ave 8996 max 8996 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: 193880 ave 193880 max 193880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193880 Ave neighs/atom = 274.618 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 5.138 | 5.138 | 5.138 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4712.0696 0 -4712.0696 25000.871 Loop time of 9.53674e-07 on 1 procs for 0 steps with 706 atoms 209.7% 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: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10246 ave 10246 max 10246 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: 192206 ave 192206 max 192206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192206 Ave neighs/atom = 272.246 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) = 5.138 | 5.138 | 5.138 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 -4712.0696 -4712.0696 30.114183 118.62918 3.0509305 25000.871 25000.871 -504.25765 75182.125 324.74665 2.5715469 468.10735 Loop time of 1.19209e-06 on 1 procs for 0 steps with 706 atoms 167.8% 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: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10246 ave 10246 max 10246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96103 ave 96103 max 96103 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192206 ave 192206 max 192206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192206 Ave neighs/atom = 272.246 Neighbor list builds = 0 Dangerous builds = 0 706 -4712.06964271774 eV 2.5715469481519 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01