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 = 3.52152 3.52152 3.52152 Created orthogonal box = (0 -41.6707 0) to (51.0317 41.6707 8.62593) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.83219 5.35721 5.75062 Created 1692 atoms create_atoms CPU = 0.000792027 secs 1692 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.83219 5.35721 5.75062 Created 1692 atoms create_atoms CPU = 0.000705004 secs 1692 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 17 28 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 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 72 atoms, new total = 3312 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 17 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.66 | 5.66 | 5.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18953.32 0 -18953.32 -3759.7962 44 0 -19083.377 0 -19083.377 -23043.621 Loop time of 149.71 on 1 procs for 44 steps with 3312 atoms 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18953.3199516 -19083.3594798 -19083.3774596 Force two-norm initial, final = 82.6817 0.407727 Force max component initial, final = 6.58728 0.0366049 Final line search alpha, max atom move = 1 0.0366049 Iterations, force evaluations = 44 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.67 | 149.67 | 149.67 | 0.0 | 99.97 Neigh | 0.029496 | 0.029496 | 0.029496 | 0.0 | 0.02 Comm | 0.0041173 | 0.0041173 | 0.0041173 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005177 | | | 0.00 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8047 ave 8047 max 8047 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: 265890 ave 265890 max 265890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265890 Ave neighs/atom = 80.2808 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.66 | 5.66 | 5.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -19083.377 0 -19083.377 -23043.621 36686.57 49 0 -19085.187 0 -19085.187 -6506.9994 36386.816 Loop time of 11.606 on 1 procs for 5 steps with 3312 atoms 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19083.3774596 -19085.1684018 -19085.1866533 Force two-norm initial, final = 620.918 9.89723 Force max component initial, final = 462.168 8.69873 Final line search alpha, max atom move = 1.83895e-05 0.000159965 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.604 | 11.604 | 11.604 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001562 | | | 0.01 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8002 ave 8002 max 8002 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: 260168 ave 260168 max 260168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260168 Ave neighs/atom = 78.5531 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 17 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19085.187 0 -19085.187 -6506.9994 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8206 ave 8206 max 8206 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: 271292 ave 271292 max 271292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271292 Ave neighs/atom = 81.9118 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) = 5.799 | 5.799 | 5.799 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 -19085.187 -19085.187 50.844743 83.341457 8.5869098 -6506.9994 -6506.9994 381.6175 -19696.819 -205.79694 2.325559 1321.0526 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8206 ave 8206 max 8206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135646 ave 135646 max 135646 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271292 ave 271292 max 271292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271292 Ave neighs/atom = 81.9118 Neighbor list builds = 0 Dangerous builds = 0 3312 -9501.70637091898 eV 2.32555902234409 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:48