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 = 3.56201 3.56201 3.56201 Created orthogonal box = (0 -58.3161 0) to (41.2332 58.3161 5.03744) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.15421 5.65719 5.03744 Created 1080 atoms create_atoms CPU = 0.000781059 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.15421 5.65719 5.03744 Created 1080 atoms create_atoms CPU = 0.00066185 secs 1080 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 12 33 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 2120 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 12 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 5.655 | 5.655 | 5.655 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9151.179 0 -9151.179 21706.343 78 0 -9309.1699 0 -9309.1699 -5971.3955 Loop time of 0.838148 on 1 procs for 78 steps with 2120 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9151.17903934 -9309.16160467 -9309.16985908 Force two-norm initial, final = 174.542 0.45358 Force max component initial, final = 36.2319 0.0501405 Final line search alpha, max atom move = 1 0.0501405 Iterations, force evaluations = 78 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81586 | 0.81586 | 0.81586 | 0.0 | 97.34 Neigh | 0.0063531 | 0.0063531 | 0.0063531 | 0.0 | 0.76 Comm | 0.0095906 | 0.0095906 | 0.0095906 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00634 | | | 0.76 Nlocal: 2120 ave 2120 max 2120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10696 ave 10696 max 10696 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: 293424 ave 293424 max 293424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293424 Ave neighs/atom = 138.408 Neighbor list builds = 1 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.655 | 5.655 | 5.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -9309.1699 0 -9309.1699 -5971.3955 24225.673 88 0 -9310.3918 0 -9310.3918 580.86975 24104.534 Loop time of 0.0875251 on 1 procs for 10 steps with 2120 atoms 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9309.16985908 -9310.39173603 -9310.39176346 Force two-norm initial, final = 256.869 1.04968 Force max component initial, final = 252.018 0.46619 Final line search alpha, max atom move = 0.00104756 0.00048836 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083653 | 0.083653 | 0.083653 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003031 | | | 3.46 Nlocal: 2120 ave 2120 max 2120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10704 ave 10704 max 10704 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: 293200 ave 293200 max 293200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293200 Ave neighs/atom = 138.302 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 12 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 5.793 | 5.793 | 5.793 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9310.3918 0 -9310.3918 580.86975 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2120 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: 2120 ave 2120 max 2120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10680 ave 10680 max 10680 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: 293232 ave 293232 max 293232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293232 Ave neighs/atom = 138.317 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) = 5.793 | 5.793 | 5.793 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 -9310.3918 -9310.3918 41.393136 116.63228 4.992886 580.86975 580.86975 -31.106813 1803.4474 -29.731371 2.3880439 1195.4604 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2120 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: 2120 ave 2120 max 2120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10680 ave 10680 max 10680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146616 ave 146616 max 146616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 293232 ave 293232 max 293232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293232 Ave neighs/atom = 138.317 Neighbor list builds = 0 Dangerous builds = 0 2120 -9310.39176345613 eV 2.38804388943234 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01