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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -35.3625 0) to (20.4146 35.3625 5.73601) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.37227 4.96269 5.73601 Created 458 atoms create_atoms CPU = 0.000290155 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.37227 4.96269 5.73601 Created 458 atoms create_atoms CPU = 0.000235081 secs 458 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 6 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 894 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 6 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.014 | 5.014 | 5.014 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3393.3919 0 -3393.3919 32393.887 151 0 -3475.2888 0 -3475.2888 124370.54 Loop time of 1.30399 on 1 procs for 151 steps with 894 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3393.39186522 -3475.28529597 -3475.28875246 Force two-norm initial, final = 109.907 0.34728 Force max component initial, final = 18.2397 0.0304943 Final line search alpha, max atom move = 1 0.0304943 Iterations, force evaluations = 151 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2719 | 1.2719 | 1.2719 | 0.0 | 97.54 Neigh | 0.01361 | 0.01361 | 0.01361 | 0.0 | 1.04 Comm | 0.011605 | 0.011605 | 0.011605 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00686 | | | 0.53 Nlocal: 894 ave 894 max 894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 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: 170456 ave 170456 max 170456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170456 Ave neighs/atom = 190.667 Neighbor list builds = 3 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 : 151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.014 | 5.014 | 5.014 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151 0 -3475.2888 0 -3475.2888 124370.54 8281.7789 643 0 -3561.9393 0 -3561.9393 8093.2267 10078.599 Loop time of 2.00377 on 1 procs for 492 steps with 894 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 = -3475.28875246 -3561.93605138 -3561.9393093 Force two-norm initial, final = 783.671 9.29252 Force max component initial, final = 557.919 8.43249 Final line search alpha, max atom move = 0.00069456 0.00585687 Iterations, force evaluations = 492 529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.925 | 1.925 | 1.925 | 0.0 | 96.07 Neigh | 0.0077679 | 0.0077679 | 0.0077679 | 0.0 | 0.39 Comm | 0.015626 | 0.015626 | 0.015626 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05539 | | | 2.76 Nlocal: 894 ave 894 max 894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5156 ave 5156 max 5156 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: 139428 ave 139428 max 139428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139428 Ave neighs/atom = 155.96 Neighbor list builds = 2 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 6 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.146 | 5.146 | 5.146 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3561.9393 0 -3561.9393 8093.2267 Loop time of 9.53674e-07 on 1 procs for 0 steps with 894 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: 894 ave 894 max 894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5161 ave 5161 max 5161 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: 138516 ave 138516 max 138516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138516 Ave neighs/atom = 154.94 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) = 5.146 | 5.146 | 5.146 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 -3561.9393 -3561.9393 22.474921 70.72492 6.3405878 8093.2267 8093.2267 -1475.7848 26074.682 -319.21685 2.2789565 2433.9486 Loop time of 1.90735e-06 on 1 procs for 0 steps with 894 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 | | 1.907e-06 | | |100.00 Nlocal: 894 ave 894 max 894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5161 ave 5161 max 5161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69258 ave 69258 max 69258 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138516 ave 138516 max 138516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138516 Ave neighs/atom = 154.94 Neighbor list builds = 0 Dangerous builds = 0 894 -3561.93930930249 eV 2.27895646539454 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03