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 = 3.6150127 3.6150127 3.6150127 Created orthogonal box = (0.0000000 -36.869655 0.0000000) to (31.926927 36.869655 6.2613856) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7304742 5.6716985 6.2613856 Created 630 atoms create_atoms CPU = 0.001 seconds 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7304742 5.6716985 6.2613856 Created 629 atoms create_atoms CPU = 0.001 seconds 629 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 22 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 1225 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.051 | 5.051 | 5.051 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4238.878 0 -4238.878 6967.0331 80 0 -4301.332 0 -4301.332 -15924.253 Loop time of 5.4334 on 1 procs for 80 steps with 1225 atoms 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4238.87803219872 -4301.3279877326 -4301.33203698162 Force two-norm initial, final = 49.502572 0.22618395 Force max component initial, final = 13.580695 0.074940248 Final line search alpha, max atom move = 1.0000000 0.074940248 Iterations, force evaluations = 80 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4164 | 5.4164 | 5.4164 | 0.0 | 99.69 Neigh | 0.0078238 | 0.0078238 | 0.0078238 | 0.0 | 0.14 Comm | 0.0051658 | 0.0051658 | 0.0051658 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003999 | | | 0.07 Nlocal: 1225.00 ave 1225 max 1225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748.00 ave 5748 max 5748 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: 160236.0 ave 160236 max 160236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160236 Ave neighs/atom = 130.80490 Neighbor list builds = 2 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.051 | 5.051 | 5.051 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -4301.332 0 -4301.332 -15924.253 14740.99 85 0 -4301.6887 0 -4301.6887 -6483.1347 14638.473 Loop time of 0.270674 on 1 procs for 5 steps with 1225 atoms 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4301.33203698163 -4301.68728062814 -4301.68874698954 Force two-norm initial, final = 142.03227 1.0589511 Force max component initial, final = 109.65981 0.82492529 Final line search alpha, max atom move = 0.00019878997 0.00016398688 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26962 | 0.26962 | 0.26962 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002267 | 0.0002267 | 0.0002267 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008237 | | | 0.30 Nlocal: 1225.00 ave 1225 max 1225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5772.00 ave 5772 max 5772 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: 160444.0 ave 160444 max 160444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160444 Ave neighs/atom = 130.97469 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.189 | 5.189 | 5.189 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4301.6887 0 -4301.6887 -6483.1347 Loop time of 2.1e-06 on 1 procs for 0 steps with 1225 atoms 95.2% 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 | | 2.1e-06 | | |100.00 Nlocal: 1225.00 ave 1225 max 1225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5775.00 ave 5775 max 5775 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: 160674.0 ave 160674 max 160674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160674 Ave neighs/atom = 131.16245 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) = 5.189 | 5.189 | 5.189 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 -4301.6887 -4301.6887 31.787035 73.739311 6.2452046 -6483.1347 -6483.1347 64.679444 -19604.138 90.054503 2.2603075 1046.536 Loop time of 2.1e-06 on 1 procs for 0 steps with 1225 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 1225.00 ave 1225 max 1225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5775.00 ave 5775 max 5775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80337.0 ave 80337 max 80337 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160674.0 ave 160674 max 160674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160674 Ave neighs/atom = 131.16245 Neighbor list builds = 0 Dangerous builds = 0 1225 -4301.68874698954 eV 2.26030750555747 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06