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 = 3.58787 3.58787 3.58787 Created orthogonal box = (0 -38.3116 0) to (22.1171 38.3116 6.21437) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.82029 5.37656 6.21437 Created 458 atoms create_atoms CPU = 0.000375986 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.82029 5.37656 6.21437 Created 458 atoms create_atoms CPU = 0.000246048 secs 458 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 6 19 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 8.29999 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 900 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 6 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 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) = 5.021 | 5.021 | 5.021 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3127.183 0 -3127.183 9121.9352 70 0 -3154.0031 0 -3154.0031 -9245.2916 Loop time of 1.36528 on 1 procs for 70 steps with 900 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3127.18296153 -3154.00039416 -3154.00307603 Force two-norm initial, final = 37.8231 0.153946 Force max component initial, final = 10.589 0.0184393 Final line search alpha, max atom move = 1 0.0184393 Iterations, force evaluations = 70 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3456 | 1.3456 | 1.3456 | 0.0 | 98.56 Neigh | 0.011708 | 0.011708 | 0.011708 | 0.0 | 0.86 Comm | 0.0051365 | 0.0051365 | 0.0051365 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002848 | | | 0.21 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 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: 179276 ave 179276 max 179276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179276 Ave neighs/atom = 199.196 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.021 | 5.021 | 5.021 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -3154.0031 0 -3154.0031 -9245.2916 10531.386 73 0 -3154.059 0 -3154.059 -4851.8788 10498.232 Loop time of 0.058295 on 1 procs for 3 steps with 900 atoms 102.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3154.00307603 -3154.05867413 -3154.05895511 Force two-norm initial, final = 48.2537 0.166026 Force max component initial, final = 39.1655 0.0200826 Final line search alpha, max atom move = 0.000539226 1.08291e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057551 | 0.057551 | 0.057551 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00055 | | | 0.94 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 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: 179364 ave 179364 max 179364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179364 Ave neighs/atom = 199.293 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 6 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 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) = 5.158 | 5.158 | 5.158 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3154.059 0 -3154.059 -4851.8788 Loop time of 1.90735e-06 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 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: 179488 ave 179488 max 179488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179488 Ave neighs/atom = 199.431 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) = 5.158 | 5.158 | 5.158 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 -3154.059 -3154.059 22.093054 76.623107 6.2015555 -4851.8788 -4851.8788 -2.6452329 -14554.25 1.259347 2.3366155 640.94569 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89744 ave 89744 max 89744 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179488 ave 179488 max 179488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179488 Ave neighs/atom = 199.431 Neighbor list builds = 0 Dangerous builds = 0 900 -3154.0589551051 eV 2.33661545916128 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01