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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -62.9445 0) to (31.4704 62.9445 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10332 5.10332 3.65836 Created 594 atoms create_atoms CPU = 0.00029397 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10332 5.10332 3.65836 Created 594 atoms create_atoms CPU = 0.000185966 secs 594 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 = 9 34 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1182 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 = 9 34 1 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) = 5.073 | 5.073 | 5.073 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4674.6083 0 -4674.6083 11851.466 239 0 -4728.7629 0 -4728.7629 -3568.6181 Loop time of 1.69366 on 1 procs for 239 steps with 1182 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4674.60830329 -4728.75822792 -4728.76294022 Force two-norm initial, final = 40.1017 0.219578 Force max component initial, final = 10.969 0.0611721 Final line search alpha, max atom move = 1 0.0611721 Iterations, force evaluations = 239 455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6481 | 1.6481 | 1.6481 | 0.0 | 97.31 Neigh | 0.011199 | 0.011199 | 0.011199 | 0.0 | 0.66 Comm | 0.021924 | 0.021924 | 0.021924 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01239 | | | 0.73 Nlocal: 1182 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8713 ave 8713 max 8713 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: 173178 ave 173178 max 173178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173178 Ave neighs/atom = 146.513 Neighbor list builds = 3 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 : 239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.073 | 5.073 | 5.073 Mbytes Step Temp E_pair E_mol TotEng Press Volume 239 0 -4728.7629 0 -4728.7629 -3568.6181 14493.658 283 0 -4739.5784 0 -4739.5784 -17807.007 14698.451 Loop time of 0.206035 on 1 procs for 44 steps with 1182 atoms 101.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4728.76294022 -4739.57788043 -4739.57836391 Force two-norm initial, final = 454.147 2.99304 Force max component initial, final = 425.966 1.90018 Final line search alpha, max atom move = 0.000429453 0.000816039 Iterations, force evaluations = 44 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19549 | 0.19549 | 0.19549 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023208 | 0.0023208 | 0.0023208 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008227 | | | 3.99 Nlocal: 1182 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8703 ave 8703 max 8703 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: 173854 ave 173854 max 173854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173854 Ave neighs/atom = 147.085 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 = 9 34 2 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) = 5.199 | 5.199 | 5.199 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4739.5784 0 -4739.5784 -17807.007 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1182 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: 1182 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8778 ave 8778 max 8778 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: 172768 ave 172768 max 172768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172768 Ave neighs/atom = 146.166 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) = 5.199 | 5.199 | 5.199 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 -4739.5784 -4739.5784 30.71204 125.88909 3.8016733 -17807.007 -17807.007 202.13434 -53749.668 126.51306 2.3040736 543.327 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1182 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: 1182 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8778 ave 8778 max 8778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86384 ave 86384 max 86384 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172768 ave 172768 max 172768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172768 Ave neighs/atom = 146.166 Neighbor list builds = 0 Dangerous builds = 0 1182 -4739.57836391309 eV 2.30407363702703 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01