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 = 3.54837 3.54837 3.54837 Created orthogonal box = (0 -37.2192 0) to (45.5797 37.2192 8.69171) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.80105 5.41319 5.79447 Created 1326 atoms create_atoms CPU = 0.00108981 secs 1326 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.80105 5.41319 5.79447 Created 1324 atoms create_atoms CPU = 0.00095582 secs 1324 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 19 3 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 58 atoms, new total = 2592 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 19 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.933 | 6.933 | 6.933 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10363.209 0 -10363.209 -743.67143 69 0 -10441.169 0 -10441.169 -14028.623 Loop time of 1.41701 on 1 procs for 69 steps with 2592 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 = -10363.2085547 -10441.1591923 -10441.1690193 Force two-norm initial, final = 50.8849 0.342401 Force max component initial, final = 7.67172 0.0526362 Final line search alpha, max atom move = 1 0.0526362 Iterations, force evaluations = 69 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3882 | 1.3882 | 1.3882 | 0.0 | 97.97 Neigh | 0.014535 | 0.014535 | 0.014535 | 0.0 | 1.03 Comm | 0.0075459 | 0.0075459 | 0.0075459 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00668 | | | 0.47 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9686 ave 9686 max 9686 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: 503284 ave 503284 max 503284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 503284 Ave neighs/atom = 194.168 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.933 | 6.933 | 6.933 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -10441.169 0 -10441.169 -14028.623 29489.916 73 0 -10441.565 0 -10441.565 -5118.6722 29387.676 Loop time of 0.0863111 on 1 procs for 4 steps with 2592 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 = -10441.1690193 -10441.5622409 -10441.5652609 Force two-norm initial, final = 283.466 0.729793 Force max component initial, final = 249.299 0.190116 Final line search alpha, max atom move = 5.21348e-05 9.91167e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084355 | 0.084355 | 0.084355 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001556 | | | 1.80 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9527 ave 9527 max 9527 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: 501698 ave 501698 max 501698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501698 Ave neighs/atom = 193.556 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 19 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.069 | 7.069 | 7.069 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10441.565 0 -10441.565 -5118.6722 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9539 ave 9539 max 9539 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: 502836 ave 502836 max 502836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 502836 Ave neighs/atom = 193.995 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) = 7.069 | 7.069 | 7.069 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 -10441.565 -10441.565 45.453102 74.438419 8.6856949 -5118.6722 -5118.6722 -7.6041235 -15338.055 -10.357709 2.3034293 1685.7881 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9539 ave 9539 max 9539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251418 ave 251418 max 251418 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 502836 ave 502836 max 502836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 502836 Ave neighs/atom = 193.995 Neighbor list builds = 0 Dangerous builds = 0 2592 -10441.5652609273 eV 2.30342934998479 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01