LAMMPS (19 Mar 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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -45.0167 0) to (21.2193 45.0167 5.14645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24098 6.17826 5.14645 Created 411 atoms create_atoms CPU = 0.000526905 secs 411 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24098 6.17826 5.14645 Created 411 atoms create_atoms CPU = 0.000421047 secs 411 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 19 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 815 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.412 | 5.412 | 5.412 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2645.0216 0 -2645.0216 14854.799 52 0 -2664.859 0 -2664.859 4506.3868 Loop time of 0.570995 on 1 procs for 52 steps with 815 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 = -2645.0215526 -2664.85656755 -2664.85899469 Force two-norm initial, final = 42.0147 0.123584 Force max component initial, final = 9.32916 0.0119609 Final line search alpha, max atom move = 1 0.0119609 Iterations, force evaluations = 52 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55951 | 0.55951 | 0.55951 | 0.0 | 97.99 Neigh | 0.0047278 | 0.0047278 | 0.0047278 | 0.0 | 0.83 Comm | 0.0047629 | 0.0047629 | 0.0047629 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001994 | | | 0.35 Nlocal: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8109 ave 8109 max 8109 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: 258606 ave 258606 max 258606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258606 Ave neighs/atom = 317.308 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -2664.859 0 -2664.859 4506.3868 9832.0197 54 0 -2664.8737 0 -2664.8737 2251.4435 9847.6269 Loop time of 0.029202 on 1 procs for 2 steps with 815 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 = -2664.85899469 -2664.87303318 -2664.87370914 Force two-norm initial, final = 23.5761 0.261306 Force max component initial, final = 19.963 0.17344 Final line search alpha, max atom move = 0.000370834 6.43176e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028485 | 0.028485 | 0.028485 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005307 | | | 1.82 Nlocal: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8075 ave 8075 max 8075 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: 258660 ave 258660 max 258660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258660 Ave neighs/atom = 317.374 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.553 | 5.553 | 5.553 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2664.8737 0 -2664.8737 2251.4435 Loop time of 1.90735e-06 on 1 procs for 0 steps with 815 atoms 104.9% 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 | | 1.907e-06 | | |100.00 Nlocal: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8075 ave 8075 max 8075 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: 258632 ave 258632 max 258632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258632 Ave neighs/atom = 317.34 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) = 5.553 | 5.553 | 5.553 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 -2664.8737 -2664.8737 21.226483 90.033329 5.1528825 2251.4435 2251.4435 24.327949 6701.7492 28.253442 2.2631302 493.01209 Loop time of 1.90735e-06 on 1 procs for 0 steps with 815 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8075 ave 8075 max 8075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129316 ave 129316 max 129316 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258632 ave 258632 max 258632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258632 Ave neighs/atom = 317.34 Neighbor list builds = 0 Dangerous builds = 0 815 -2664.87370913925 eV 2.26313024496159 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00