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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -72.405911 0.0000000) to (41.801487 72.405911 6.2546061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6151252 5.7633672 6.2546061 Created 1610 atoms create_atoms CPU = 0.001 seconds 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6151252 5.7633672 6.2546061 Created 1610 atoms create_atoms CPU = 0.001 seconds 1610 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 45 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 3190 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 45 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.855 | 5.855 | 5.855 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13451.587 0 -13451.587 -586.52179 259 0 -13512.947 0 -13512.947 -8297.8959 Loop time of 40.0745 on 1 procs for 259 steps with 3190 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13451.5867376358 -13512.9353367474 -13512.947225344 Force two-norm initial, final = 41.554597 0.37970926 Force max component initial, final = 9.6979658 0.083307157 Final line search alpha, max atom move = 0.86910588 0.072402741 Iterations, force evaluations = 259 499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.942 | 39.942 | 39.942 | 0.0 | 99.67 Neigh | 0.067265 | 0.067265 | 0.067265 | 0.0 | 0.17 Comm | 0.034321 | 0.034321 | 0.034321 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03081 | | | 0.08 Nlocal: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10697.0 ave 10697 max 10697 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: 286704.0 ave 286704 max 286704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286704 Ave neighs/atom = 89.875862 Neighbor list builds = 8 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 : 259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.858 | 5.858 | 5.858 Mbytes Step Temp E_pair E_mol TotEng Press Volume 259 0 -13512.947 0 -13512.947 -8297.8959 37861.317 272 0 -13516.625 0 -13516.625 3601.0611 37590.901 Loop time of 1.36718 on 1 procs for 13 steps with 3190 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13512.947225344 -13516.6245645323 -13516.6248806969 Force two-norm initial, final = 595.95340 1.4156266 Force max component initial, final = 595.95232 0.69807757 Final line search alpha, max atom move = 0.00027401253 0.00019128200 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3621 | 1.3621 | 1.3621 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009049 | 0.0009049 | 0.0009049 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004173 | | | 0.31 Nlocal: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10699.0 ave 10699 max 10699 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: 286908.0 ave 286908 max 286908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286908 Ave neighs/atom = 89.939812 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 45 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.995 | 5.995 | 5.995 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13516.625 0 -13516.625 3601.0611 Loop time of 1.9e-06 on 1 procs for 0 steps with 3190 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10697.0 ave 10697 max 10697 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: 288472.0 ave 288472 max 288472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288472 Ave neighs/atom = 90.430094 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) = 5.995 | 5.995 | 5.995 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 -13516.625 -13516.625 41.295616 144.81182 6.2860058 3601.0611 3601.0611 29.392973 10753.352 20.438379 2.2583171 2329.8323 Loop time of 2.1e-06 on 1 procs for 0 steps with 3190 atoms 190.5% 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 | | 2.1e-06 | | |100.00 Nlocal: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10697.0 ave 10697 max 10697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144236.0 ave 144236 max 144236 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288472.0 ave 288472 max 288472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288472 Ave neighs/atom = 90.430094 Neighbor list builds = 0 Dangerous builds = 0 3190 -13516.6248806969 eV 2.25831709922265 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:42