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 = 2.65344 2.65344 2.65344 Created orthogonal box = (0 -39.27 0) to (32.0617 39.27 6.49958) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.95281 3.76536 4.33305 Created 878 atoms create_atoms CPU = 0.000414133 secs 878 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.95281 3.76536 4.33305 Created 878 atoms create_atoms CPU = 0.000283957 secs 878 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 9 21 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1728 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 9 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.971 | 5.971 | 5.971 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14094.352 0 -14094.352 49664.204 62 0 -14377.49 0 -14377.49 -20554.234 Loop time of 4.60784 on 1 procs for 62 steps with 1728 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 = -14094.3515842 -14377.4782479 -14377.4903056 Force two-norm initial, final = 338.818 0.72863 Force max component initial, final = 93.6696 0.0438237 Final line search alpha, max atom move = 1 0.0438237 Iterations, force evaluations = 62 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5877 | 4.5877 | 4.5877 | 0.0 | 99.56 Neigh | 0.0087619 | 0.0087619 | 0.0087619 | 0.0 | 0.19 Comm | 0.0069807 | 0.0069807 | 0.0069807 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004386 | | | 0.10 Nlocal: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8326 ave 8326 max 8326 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: 306824 ave 306824 max 306824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306824 Ave neighs/atom = 177.56 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.971 | 5.971 | 5.971 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -14377.49 0 -14377.49 -20554.234 16366.765 65 0 -14377.87 0 -14377.87 -561.2888 16318.225 Loop time of 0.180892 on 1 procs for 3 steps with 1728 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14377.4903056 -14377.8662296 -14377.8700139 Force two-norm initial, final = 345.843 0.830387 Force max component initial, final = 278.576 0.12832 Final line search alpha, max atom move = 4.78084e-05 6.13479e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17988 | 0.17988 | 0.17988 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007606 | | | 0.42 Nlocal: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8350 ave 8350 max 8350 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: 307112 ave 307112 max 307112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307112 Ave neighs/atom = 177.727 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 9 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 6.109 | 6.109 | 6.109 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14377.87 0 -14377.87 -561.2888 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1728 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: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8356 ave 8356 max 8356 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: 307384 ave 307384 max 307384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307384 Ave neighs/atom = 177.884 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) = 6.109 | 6.109 | 6.109 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 -14377.87 -14377.87 31.996907 78.540054 6.4934233 -561.2888 -561.2888 -1.3293294 -1669.9501 -12.586972 2.1551532 1115.5666 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1728 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: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8356 ave 8356 max 8356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153692 ave 153692 max 153692 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307384 ave 307384 max 307384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307384 Ave neighs/atom = 177.884 Neighbor list builds = 0 Dangerous builds = 0 1728 -14377.8700139249 eV 2.1551531922196 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05