LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -37.7251 0) to (13.3367 37.7251 4.44558) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.44558 5.23917 4.44558 Created 146 atoms create_atoms CPU = 0.000611067 secs 146 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.44558 5.23917 4.44558 Created 146 atoms create_atoms CPU = 0.000373125 secs 146 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 16 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 290 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.48 | 4.48 | 4.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1641.6985 0 -1641.6985 208387.51 213 0 -1931.8733 0 -1931.8733 31690.825 Loop time of 1.22925 on 1 procs for 213 steps with 290 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1641.69850707 -1931.8715038 -1931.87326795 Force two-norm initial, final = 503.672 0.250686 Force max component initial, final = 108.998 0.0320433 Final line search alpha, max atom move = 1 0.0320433 Iterations, force evaluations = 213 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1904 | 1.1904 | 1.1904 | 0.0 | 96.84 Neigh | 0.016638 | 0.016638 | 0.016638 | 0.0 | 1.35 Comm | 0.016559 | 0.016559 | 0.016559 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005662 | | | 0.46 Nlocal: 290 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 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: 80100 ave 80100 max 80100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80100 Ave neighs/atom = 276.207 Neighbor list builds = 6 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 213 0 -1931.8733 0 -1931.8733 31690.825 4473.415 221 0 -1932.3021 0 -1932.3021 6951.8971 4511.0076 Loop time of 0.0364392 on 1 procs for 8 steps with 290 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1931.87326795 -1932.30190163 -1932.30211052 Force two-norm initial, final = 125.045 0.534468 Force max component initial, final = 116.941 0.122099 Final line search alpha, max atom move = 0.00043375 5.29605e-05 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034683 | 0.034683 | 0.034683 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001294 | | | 3.55 Nlocal: 290 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4788 ave 4788 max 4788 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: 80290 ave 80290 max 80290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80290 Ave neighs/atom = 276.862 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.617 | 4.617 | 4.617 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1932.3021 0 -1932.3021 6951.8971 Loop time of 9.53674e-07 on 1 procs for 0 steps with 290 atoms 314.6% 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: 290 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 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: 79924 ave 79924 max 79924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79924 Ave neighs/atom = 275.6 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) = 4.617 | 4.617 | 4.617 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 -1932.3021 -1932.3021 13.358277 75.450294 4.4757123 6951.8971 6951.8971 43.435992 20824.151 -11.895565 2.6117076 531.79597 Loop time of 2.14577e-06 on 1 procs for 0 steps with 290 atoms 93.2% 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: 290 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39962 ave 39962 max 39962 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79924 ave 79924 max 79924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79924 Ave neighs/atom = 275.6 Neighbor list builds = 0 Dangerous builds = 0 290 -1932.3021105235 eV 2.61170756315496 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01