LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.45246 3.45246 3.45246 Created orthogonal box = (0 -56.5227 0) to (39.9652 56.5227 4.88252) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.96495 5.48321 4.88252 Created 1079 atoms create_atoms CPU = 0.000494003 secs 1079 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.96495 5.48321 4.88252 Created 1079 atoms create_atoms CPU = 0.000411987 secs 1079 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 11 29 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2128 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 11 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 6.455 | 6.455 | 6.455 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9483.5699 0 -9483.5699 7012.9149 143 0 -9558.0211 0 -9558.0211 -9395.7379 Loop time of 2.29346 on 1 procs for 143 steps with 2128 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 = -9483.56985138 -9558.01436044 -9558.02114766 Force two-norm initial, final = 89.5097 0.242616 Force max component initial, final = 16.6004 0.0306184 Final line search alpha, max atom move = 1 0.0306184 Iterations, force evaluations = 143 265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2416 | 2.2416 | 2.2416 | 0.0 | 97.74 Neigh | 0.018131 | 0.018131 | 0.018131 | 0.0 | 0.79 Comm | 0.020285 | 0.020285 | 0.020285 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01341 | | | 0.58 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12235 ave 12235 max 12235 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: 423680 ave 423680 max 423680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423680 Ave neighs/atom = 199.098 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.455 | 6.455 | 6.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143 0 -9558.0211 0 -9558.0211 -9395.7379 22058.647 146 0 -9558.1932 0 -9558.1932 -249.11891 22009.698 Loop time of 0.0440021 on 1 procs for 3 steps with 2128 atoms 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9558.02114766 -9558.18961277 -9558.19317803 Force two-norm initial, final = 202.87 0.3106 Force max component initial, final = 165.312 0.123644 Final line search alpha, max atom move = 6.62105e-05 8.18654e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042607 | 0.042607 | 0.042607 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001036 | | | 2.35 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12243 ave 12243 max 12243 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: 423596 ave 423596 max 423596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423596 Ave neighs/atom = 199.058 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 11 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 6.592 | 6.592 | 6.592 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9558.1932 0 -9558.1932 -249.11891 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2128 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12243 ave 12243 max 12243 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: 423664 ave 423664 max 423664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423664 Ave neighs/atom = 199.09 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) = 6.592 | 6.592 | 6.592 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 -9558.1932 -9558.1932 39.944814 113.04545 4.8741689 -249.11891 -249.11891 -7.3762563 -730.99531 -8.9851713 2.2840293 712.66315 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 atoms 0.0% 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12243 ave 12243 max 12243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211832 ave 211832 max 211832 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423664 ave 423664 max 423664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423664 Ave neighs/atom = 199.09 Neighbor list builds = 0 Dangerous builds = 0 2128 -9558.19317803805 eV 2.28402930427277 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02