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 -49.1062 0) to (24.5515 49.1062 3.1435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.42732 4.42732 3.1435 Created 245 atoms create_atoms CPU = 0.000372887 secs 245 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.42732 4.42732 3.1435 Created 245 atoms create_atoms CPU = 0.000181913 secs 245 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 = 5 20 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 8 atoms, new total = 482 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 = 5 20 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) = 4.927 | 4.927 | 4.927 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3102.3559 0 -3102.3559 30462.382 91 0 -3214.9628 0 -3214.9628 -26461.998 Loop time of 0.707738 on 1 procs for 91 steps with 482 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 = -3102.35592942 -3214.95973529 -3214.96282686 Force two-norm initial, final = 257.859 0.318194 Force max component initial, final = 126.688 0.0660781 Final line search alpha, max atom move = 1 0.0660781 Iterations, force evaluations = 91 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69166 | 0.69166 | 0.69166 | 0.0 | 97.73 Neigh | 0.003834 | 0.003834 | 0.003834 | 0.0 | 0.54 Comm | 0.0090883 | 0.0090883 | 0.0090883 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003152 | | | 0.45 Nlocal: 482 ave 482 max 482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7350 ave 7350 max 7350 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: 131428 ave 131428 max 131428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131428 Ave neighs/atom = 272.672 Neighbor list builds = 1 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 : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.927 | 4.927 | 4.927 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91 0 -3214.9628 0 -3214.9628 -26461.998 7579.8069 127 0 -3220.7299 0 -3220.7299 24036.532 7437.2735 Loop time of 0.138302 on 1 procs for 36 steps with 482 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 = -3214.96282686 -3220.72760842 -3220.72990281 Force two-norm initial, final = 291.796 5.14121 Force max component initial, final = 290.964 3.71884 Final line search alpha, max atom move = 0.000508319 0.00189036 Iterations, force evaluations = 36 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13188 | 0.13188 | 0.13188 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017109 | 0.0017109 | 0.0017109 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00471 | | | 3.41 Nlocal: 482 ave 482 max 482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7351 ave 7351 max 7351 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: 131814 ave 131814 max 131814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131814 Ave neighs/atom = 273.473 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 = 5 20 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) = 5.064 | 5.064 | 5.064 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3220.7299 0 -3220.7299 24036.532 Loop time of 9.53674e-07 on 1 procs for 0 steps with 482 atoms 209.7% 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: 482 ave 482 max 482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7316 ave 7316 max 7316 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: 131444 ave 131444 max 131444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131444 Ave neighs/atom = 272.705 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) = 5.064 | 5.064 | 5.064 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 -3220.7299 -3220.7299 24.979256 98.212375 3.0315731 24036.532 24036.532 -378.76346 71715.751 772.60738 2.5936875 260.23538 Loop time of 9.53674e-07 on 1 procs for 0 steps with 482 atoms 209.7% 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: 482 ave 482 max 482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7316 ave 7316 max 7316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65722 ave 65722 max 65722 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131444 ave 131444 max 131444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131444 Ave neighs/atom = 272.705 Neighbor list builds = 0 Dangerous builds = 0 482 -3220.72990281344 eV 2.59368752116035 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00