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 -46.0349 0) to (11.5078 46.0349 3.63909) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.60312 4.60312 3.63909 Created 162 atoms create_atoms CPU = 0.000282049 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.60312 4.60312 3.63909 Created 162 atoms create_atoms CPU = 0.000164986 secs 162 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 = 3 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 316 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 = 3 20 1 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) = 4.896 | 4.896 | 4.896 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1026.2567 0 -1026.2567 -577.4478 54 0 -1032.2601 0 -1032.2601 -10798.05 Loop time of 0.342199 on 1 procs for 54 steps with 316 atoms 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1026.25673518 -1032.25940015 -1032.26009694 Force two-norm initial, final = 14.7096 0.0659328 Force max component initial, final = 5.1452 0.00712458 Final line search alpha, max atom move = 1 0.00712458 Iterations, force evaluations = 54 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33461 | 0.33461 | 0.33461 | 0.0 | 97.78 Neigh | 0.002512 | 0.002512 | 0.002512 | 0.0 | 0.73 Comm | 0.0038245 | 0.0038245 | 0.0038245 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001252 | | | 0.37 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6190 ave 6190 max 6190 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: 99804 ave 99804 max 99804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99804 Ave neighs/atom = 315.835 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.896 | 4.896 | 4.896 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -1032.2601 0 -1032.2601 -10798.05 3855.6871 59 0 -1032.3475 0 -1032.3475 -954.63805 3829.7623 Loop time of 0.0206661 on 1 procs for 5 steps with 316 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 = -1032.26009694 -1032.34716777 -1032.34747744 Force two-norm initial, final = 36.5338 0.104319 Force max component initial, final = 25.8897 0.0247009 Final line search alpha, max atom move = 0.00138669 3.42526e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019743 | 0.019743 | 0.019743 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006707 | | | 3.25 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6231 ave 6231 max 6231 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: 99800 ave 99800 max 99800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99800 Ave neighs/atom = 315.823 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 = 3 20 1 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) = 5.034 | 5.034 | 5.034 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1032.3475 0 -1032.3475 -954.63805 Loop time of 9.53674e-07 on 1 procs for 0 steps with 316 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: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6231 ave 6231 max 6231 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: 99836 ave 99836 max 99836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99836 Ave neighs/atom = 315.937 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) = 5.034 | 5.034 | 5.034 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 -1032.3475 -1032.3475 11.476116 92.069717 3.6245999 -954.63805 -954.63805 -0.7543902 -2869.1891 6.029378 2.3156476 165.44938 Loop time of 1.90735e-06 on 1 procs for 0 steps with 316 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: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6231 ave 6231 max 6231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49918 ave 49918 max 49918 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99836 ave 99836 max 99836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99836 Ave neighs/atom = 315.937 Neighbor list builds = 0 Dangerous builds = 0 316 -1032.34747744309 eV 2.31564763768892 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00