LAMMPS (24 Dec 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 = 3.6110986 3.6110986 3.6110986 Created orthogonal box = (0.0000000 -42.730706 0.0000000) to (52.329790 42.730706 8.8453489) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9805474 5.4934836 5.8968993 Created 1689 atoms create_atoms CPU = 0.013 seconds 1689 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9805474 5.4934836 5.8968993 Created 1689 atoms create_atoms CPU = 0.003 seconds 1689 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 ghost atom cutoff = 6 binsize = 3, bins = 18 29 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 75 atoms, new total = 3303 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 18 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.670 | 5.670 | 5.670 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13864.594 0 -13864.594 -5392.5775 246 0 -13974.895 0 -13974.895 -22250.479 Loop time of 30.2539 on 1 procs for 246 steps with 3303 atoms 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13864.5939034014 -13974.8813769957 -13974.894536 Force two-norm initial, final = 50.025242 0.38694773 Force max component initial, final = 5.2216266 0.16219429 Final line search alpha, max atom move = 0.99547451 0.16146028 Iterations, force evaluations = 246 459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.126 | 30.126 | 30.126 | 0.0 | 99.58 Neigh | 0.055143 | 0.055143 | 0.055143 | 0.0 | 0.18 Comm | 0.022774 | 0.022774 | 0.022774 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05012 | | | 0.17 Nlocal: 3303.00 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7560.00 ave 7560 max 7560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244440.0 ave 244440 max 244440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244440 Ave neighs/atom = 74.005450 Neighbor list builds = 6 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.670 | 5.670 | 5.670 Mbytes Step Temp E_pair E_mol TotEng Press Volume 246 0 -13974.895 0 -13974.895 -22250.479 39557.972 268 0 -13986.656 0 -13986.656 -54.837991 39016.363 Loop time of 2.06086 on 1 procs for 22 steps with 3303 atoms 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13974.894536 -13986.6536427601 -13986.6562493695 Force two-norm initial, final = 1145.6596 1.5167891 Force max component initial, final = 1137.5458 0.44505950 Final line search alpha, max atom move = 0.00010110687 4.4998573e-05 Iterations, force evaluations = 22 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0441 | 2.0441 | 2.0441 | 0.0 | 99.19 Neigh | 0.0096517 | 0.0096517 | 0.0096517 | 0.0 | 0.47 Comm | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005941 | | | 0.29 Nlocal: 3303.00 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7579.00 ave 7579 max 7579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245674.0 ave 245674 max 245674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245674 Ave neighs/atom = 74.379049 Neighbor list builds = 1 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 ghost atom cutoff = 6 binsize = 3, bins = 18 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.807 | 5.807 | 5.807 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13986.656 0 -13986.656 -54.837991 Loop time of 2.2e-06 on 1 procs for 0 steps with 3303 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 3303.00 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7582.00 ave 7582 max 7582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245622.0 ave 245622 max 245622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245622 Ave neighs/atom = 74.363306 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) = 5.807 | 5.807 | 5.807 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 -13986.656 -13986.656 51.227235 85.461411 8.912013 -54.837991 -54.837991 17.890957 -189.66866 7.2637251 2.2870742 7773.1924 Loop time of 2.3e-06 on 1 procs for 0 steps with 3303 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 3303.00 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7582.00 ave 7582 max 7582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122811.0 ave 122811 max 122811 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245622.0 ave 245622 max 245622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245622 Ave neighs/atom = 74.363306 Neighbor list builds = 0 Dangerous builds = 0 3303 -13986.6562493695 eV 2.28707415154608 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:32