LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -68.9731 0) to (68.9691 68.9731 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70779 5.70779 4.05 Created 1162 atoms create_atoms CPU = 0.000299931 secs 1162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70779 5.70779 4.05 Created 1162 atoms create_atoms CPU = 0.000213146 secs 1162 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 17 34 1 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2292 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 17 34 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.08 | 6.08 | 6.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7663.9245 0 -7663.9245 -1800.5661 261 0 -7684.5039 0 -7684.5039 -6877.8392 Loop time of 3.61744 on 1 procs for 261 steps with 2292 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 = -7663.92445379 -7684.50386588 -7684.50386588 Force two-norm initial, final = 13.0281 7.86305e-06 Force max component initial, final = 2.31554 2.09596e-06 Final line search alpha, max atom move = 1 2.09596e-06 Iterations, force evaluations = 261 513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.544 | 3.544 | 3.544 | 0.0 | 97.97 Neigh | 0.0086341 | 0.0086341 | 0.0086341 | 0.0 | 0.24 Comm | 0.039532 | 0.039532 | 0.039532 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02533 | | | 0.70 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13573 ave 13573 max 13573 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: 319364 ave 319364 max 319364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319364 Ave neighs/atom = 139.339 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 : 261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.081 | 6.081 | 6.081 Mbytes Step Temp E_pair E_mol TotEng Press Volume 261 0 -7684.5039 0 -7684.5039 -6877.8392 38531.869 1261 0 -7684.9787 0 -7684.9787 -1672.3806 38275.004 Loop time of 14.1435 on 1 procs for 1000 steps with 2292 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7684.50386588 -7684.97867419 -7684.97867419 Force two-norm initial, final = 200.498 0.0063 Force max component initial, final = 142.176 0.00507428 Final line search alpha, max atom move = 0.424177 0.00215239 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.494 | 13.494 | 13.494 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14131 | 0.14131 | 0.14131 | 0.0 | 1.00 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.508 | | | 3.59 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13608 ave 13608 max 13608 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: 319424 ave 319424 max 319424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319424 Ave neighs/atom = 139.365 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 17 34 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.219 | 6.219 | 6.219 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7684.9787 0 -7684.9787 -1672.3806 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13608 ave 13608 max 13608 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: 319552 ave 319552 max 319552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319552 Ave neighs/atom = 139.421 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.219 | 6.219 | 6.219 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 -7684.9787 -7684.9787 68.751388 137.94629 4.0357453 -1672.3806 -1672.3806 -0.21173693 -5017.0775 0.14739394 2.5159349 704.82351 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13608 ave 13608 max 13608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159776 ave 159776 max 159776 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319552 ave 319552 max 319552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319552 Ave neighs/atom = 139.421 Neighbor list builds = 0 Dangerous builds = 0 2292 -7684.97867443329 eV 2.5159349391342 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17