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 = 3.52 3.52 3.52 Created orthogonal box = (0 -67.3451 0) to (38.8797 67.3451 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73634 5.15181 6.09682 Created 1466 atoms create_atoms CPU = 0.000890017 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73634 5.15181 6.09682 Created 1466 atoms create_atoms CPU = 0.000797987 secs 1466 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 40 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, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2904 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 40 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.191 | 6.191 | 6.191 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12831.884 0 -12831.884 3864.6071 75 0 -12882.367 0 -12882.367 -8010.9477 Loop time of 0.932662 on 1 procs for 75 steps with 2904 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12831.883724 -12882.355927 -12882.3671993 Force two-norm initial, final = 63.2987 0.414971 Force max component initial, final = 11.6304 0.0939145 Final line search alpha, max atom move = 0.745776 0.0700392 Iterations, force evaluations = 75 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90075 | 0.90075 | 0.90075 | 0.0 | 96.58 Neigh | 0.014581 | 0.014581 | 0.014581 | 0.0 | 1.56 Comm | 0.0085244 | 0.0085244 | 0.0085244 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008804 | | | 0.94 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10047 ave 10047 max 10047 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: 384696 ave 384696 max 384696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384696 Ave neighs/atom = 132.471 Neighbor list builds = 2 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.191 | 6.191 | 6.191 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -12882.367 0 -12882.367 -8010.9477 31927.268 77 0 -12882.461 0 -12882.461 -4391.1209 31862.274 Loop time of 0.0307992 on 1 procs for 2 steps with 2904 atoms 129.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12882.3671993 -12882.4512069 -12882.4610837 Force two-norm initial, final = 119.434 10.3766 Force max component initial, final = 107.482 10.3675 Final line search alpha, max atom move = 2.82846e-05 0.000293242 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029588 | 0.029588 | 0.029588 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000937 | | | 3.04 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10047 ave 10047 max 10047 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: 384720 ave 384720 max 384720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384720 Ave neighs/atom = 132.479 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.329 | 6.329 | 6.329 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12882.461 0 -12882.461 -4391.1209 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2904 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 | | 2.146e-06 | | |100.00 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10047 ave 10047 max 10047 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: 384788 ave 384788 max 384788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384788 Ave neighs/atom = 132.503 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) = 6.329 | 6.329 | 6.329 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 -12882.461 -12882.461 38.819109 134.69017 6.0938997 -4391.1209 -4391.1209 3.9702703 -13698.409 521.0764 2.2831743 985.71949 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2904 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 | | 2.146e-06 | | |100.00 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10047 ave 10047 max 10047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192394 ave 192394 max 192394 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384788 ave 384788 max 384788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384788 Ave neighs/atom = 132.503 Neighbor list builds = 0 Dangerous builds = 0 2904 -12882.4610837035 eV 2.28317432580496 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01