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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -43.9749 0) to (53.8536 43.9749 8.91391) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.16404 5.42111 5.9426 Created 1754 atoms create_atoms CPU = 0.000715971 secs 1754 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.16404 5.42111 5.9426 Created 1754 atoms create_atoms CPU = 0.00061512 secs 1754 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 ghost atom cutoff = 8 binsize = 4, bins = 14 22 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 52 atoms, new total = 3456 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 ghost atom cutoff = 8 binsize = 4, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 7.409 | 7.409 | 7.409 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11237.223 0 -11237.223 -411.99738 58 0 -11301.224 0 -11301.224 -12123.311 Loop time of 1.34866 on 1 procs for 58 steps with 3456 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11237.2233466 -11301.2134758 -11301.2236705 Force two-norm initial, final = 59.8988 0.258277 Force max component initial, final = 13.67 0.00975905 Final line search alpha, max atom move = 1 0.00975905 Iterations, force evaluations = 58 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3339 | 1.3339 | 1.3339 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071065 | 0.0071065 | 0.0071065 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007607 | | | 0.56 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11097 ave 11097 max 11097 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: 600608 ave 600608 max 600608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 600608 Ave neighs/atom = 173.787 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.412 | 7.412 | 7.412 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -11301.224 0 -11301.224 -12123.311 42219.933 63 0 -11302.389 0 -11302.389 -1417.0421 41911.509 Loop time of 0.0867651 on 1 procs for 5 steps with 3456 atoms 103.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11301.2236705 -11302.3873439 -11302.3892936 Force two-norm initial, final = 447.163 0.41545 Force max component initial, final = 325.482 0.0469534 Final line search alpha, max atom move = 0.000113052 5.30818e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084363 | 0.084363 | 0.084363 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001929 | | | 2.22 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11535 ave 11535 max 11535 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: 604488 ave 604488 max 604488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604488 Ave neighs/atom = 174.91 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 ghost atom cutoff = 8 binsize = 4, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 7.55 | 7.55 | 7.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11302.389 0 -11302.389 -1417.0421 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11535 ave 11535 max 11535 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: 605402 ave 605402 max 605402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605402 Ave neighs/atom = 175.174 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) = 7.55 | 7.55 | 7.55 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 -11302.389 -11302.389 53.629193 87.949801 8.885813 -1417.0421 -1417.0421 1.7874377 -4253.3531 0.43937579 2.247692 1540.5568 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11535 ave 11535 max 11535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 302701 ave 302701 max 302701 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605402 ave 605402 max 605402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605402 Ave neighs/atom = 175.174 Neighbor list builds = 0 Dangerous builds = 0 3456 -11302.3892935926 eV 2.24769202687821 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01