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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -54.1431 0) to (44.2047 54.1431 8.96122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.44989 5.19145 5.97415 Created 1757 atoms create_atoms CPU = 0.000448942 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.44989 5.19145 5.97415 Created 1757 atoms create_atoms CPU = 0.000355005 secs 1757 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 11 26 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 47 atoms, new total = 3467 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 11 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 11.79 | 11.79 | 11.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13377.393 0 -13377.393 76.211838 953 0 -13595.265 0 -13595.265 -59015.347 Loop time of 31.3352 on 1 procs for 953 steps with 3467 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 = -13377.3925691 -13595.2521134 -13595.2651419 Force two-norm initial, final = 48.551 0.376101 Force max component initial, final = 8.09734 0.046046 Final line search alpha, max atom move = 0.909874 0.0418961 Iterations, force evaluations = 953 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.794 | 30.794 | 30.794 | 0.0 | 98.27 Neigh | 0.26246 | 0.26246 | 0.26246 | 0.0 | 0.84 Comm | 0.14588 | 0.14588 | 0.14588 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1324 | | | 0.42 Nlocal: 3467 ave 3467 max 3467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12595 ave 12595 max 12595 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: 703278 ave 703278 max 703278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703278 Ave neighs/atom = 202.849 Neighbor list builds = 14 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 : 953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.79 | 11.79 | 11.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 953 0 -13595.265 0 -13595.265 -59015.347 42895.141 1000 0 -13636.036 0 -13636.036 -18548.796 41618.912 Loop time of 0.868075 on 1 procs for 47 steps with 3467 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 = -13595.2651419 -13636.0350591 -13636.0359195 Force two-norm initial, final = 2113.41 5.03071 Force max component initial, final = 2072.91 2.50242 Final line search alpha, max atom move = 0.000313337 0.000784101 Iterations, force evaluations = 47 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83394 | 0.83394 | 0.83394 | 0.0 | 96.07 Neigh | 0.014066 | 0.014066 | 0.014066 | 0.0 | 1.62 Comm | 0.0037439 | 0.0037439 | 0.0037439 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01632 | | | 1.88 Nlocal: 3467 ave 3467 max 3467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12728 ave 12728 max 12728 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: 727158 ave 727158 max 727158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727158 Ave neighs/atom = 209.737 Neighbor list builds = 1 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 11.3 | 11.3 | 11.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13636.036 0 -13636.036 -18548.796 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3467 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: 3467 ave 3467 max 3467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12704 ave 12704 max 12704 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: 731958 ave 731958 max 731958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731958 Ave neighs/atom = 211.121 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) = 11.3 | 11.3 | 11.3 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 -13636.036 -13636.036 42.434372 108.28616 9.057326 -18548.796 -18548.796 80.917422 -55629.939 -97.367269 2.2601443 6013.1424 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3467 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: 3467 ave 3467 max 3467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12704 ave 12704 max 12704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365979 ave 365979 max 365979 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 731958 ave 731958 max 731958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731958 Ave neighs/atom = 211.121 Neighbor list builds = 0 Dangerous builds = 0 3467 -13636.0359195294 eV 2.26014426744114 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:32