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 = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -52.8344 0) to (26.4154 52.8344 3.62843) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.48563 4.48563 3.62843 Created 426 atoms create_atoms CPU = 0.000245094 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.48563 4.48563 3.62843 Created 426 atoms create_atoms CPU = 0.000123024 secs 426 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 7 28 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 842 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.997 | 4.997 | 4.997 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3489.4771 0 -3489.4771 11896.929 47 0 -3520.3807 0 -3520.3807 -4063.4884 Loop time of 0.20434 on 1 procs for 47 steps with 842 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3489.47706972 -3520.37756502 -3520.38071966 Force two-norm initial, final = 47.122 0.202277 Force max component initial, final = 12.4936 0.060632 Final line search alpha, max atom move = 1 0.060632 Iterations, force evaluations = 47 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19905 | 0.19905 | 0.19905 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035105 | 0.0035105 | 0.0035105 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00178 | | | 0.87 Nlocal: 842 ave 842 max 842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7486 ave 7486 max 7486 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: 117516 ave 117516 max 117516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117516 Ave neighs/atom = 139.568 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.997 | 4.997 | 4.997 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -3520.3807 0 -3520.3807 -4063.4884 10127.951 81 0 -3522.0677 0 -3522.0677 -4115.4907 10104.376 Loop time of 0.109334 on 1 procs for 34 steps with 842 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3520.38071966 -3522.06496971 -3522.06768676 Force two-norm initial, final = 74.3663 6.08 Force max component initial, final = 52.8434 5.35671 Final line search alpha, max atom move = 0.000210269 0.00112635 Iterations, force evaluations = 34 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10248 | 0.10248 | 0.10248 | 0.0 | 93.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015244 | 0.0015244 | 0.0015244 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005328 | | | 4.87 Nlocal: 842 ave 842 max 842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7499 ave 7499 max 7499 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: 119620 ave 119620 max 119620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119620 Ave neighs/atom = 142.067 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 7 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.135 | 5.135 | 5.135 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3522.0677 0 -3522.0677 -4115.4907 Loop time of 9.53674e-07 on 1 procs for 0 steps with 842 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: 842 ave 842 max 842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7576 ave 7576 max 7576 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: 124048 ave 124048 max 124048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124048 Ave neighs/atom = 147.325 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) = 5.135 | 5.135 | 5.135 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 -3522.0677 -3522.0677 25.643955 105.66871 3.7288774 -4115.4907 -4115.4907 258.73744 -13478.098 872.88863 2.307689 403.87477 Loop time of 9.53674e-07 on 1 procs for 0 steps with 842 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: 842 ave 842 max 842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7576 ave 7576 max 7576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62024 ave 62024 max 62024 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124048 ave 124048 max 124048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124048 Ave neighs/atom = 147.325 Neighbor list builds = 0 Dangerous builds = 0 842 -3522.06748600864 eV 2.30768902677983 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00