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 = 4.05 4.05 4.05 Created orthogonal box = (0 -80.19 0) to (49.1036 80.19 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67865 5.72757 6.61362 Created 2356 atoms create_atoms CPU = 0.00103307 secs 2356 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67865 5.72757 6.61362 Created 2356 atoms create_atoms CPU = 0.000889063 secs 2356 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 12 38 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 4666 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 12 38 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 11.52 | 11.52 | 11.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15622.439 0 -15622.439 -1578.0887 25 0 -15647.456 0 -15647.456 -3630.1311 Loop time of 0.665996 on 1 procs for 25 steps with 4666 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15622.4388318 -15647.4417594 -15647.4563011 Force two-norm initial, final = 16.4813 0.314988 Force max component initial, final = 2.6498 0.0478937 Final line search alpha, max atom move = 1 0.0478937 Iterations, force evaluations = 25 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65775 | 0.65775 | 0.65775 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038903 | 0.0038903 | 0.0038903 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004352 | | | 0.65 Nlocal: 4666 ave 4666 max 4666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14404 ave 14404 max 14404 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: 651096 ave 651096 max 651096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 651096 Ave neighs/atom = 139.541 Neighbor list builds = 0 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.52 | 11.52 | 11.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -15647.456 0 -15647.456 -3630.1311 78125.781 28 0 -15647.781 0 -15647.781 -559.29787 77820.1 Loop time of 0.0912569 on 1 procs for 3 steps with 4666 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15647.4563011 -15647.780015 -15647.7811976 Force two-norm initial, final = 235.343 4.91922 Force max component initial, final = 176.815 4.82945 Final line search alpha, max atom move = 8.00448e-05 0.000386573 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089003 | 0.089003 | 0.089003 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001806 | | | 1.98 Nlocal: 4666 ave 4666 max 4666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14424 ave 14424 max 14424 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: 655786 ave 655786 max 655786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 655786 Ave neighs/atom = 140.546 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 12 38 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 11.04 | 11.04 | 11.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15647.781 0 -15647.781 -559.29787 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4666 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: 4666 ave 4666 max 4666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14424 ave 14424 max 14424 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: 656334 ave 656334 max 656334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656334 Ave neighs/atom = 140.663 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) = 11.04 | 11.04 | 11.04 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 -15647.781 -15647.781 49.018526 160.37992 9.8987769 -559.29787 -559.29787 99.257472 -1759.214 -17.937088 2.5528755 2290.8958 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4666 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: 4666 ave 4666 max 4666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328167 ave 328167 max 328167 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 656334 ave 656334 max 656334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656334 Ave neighs/atom = 140.663 Neighbor list builds = 0 Dangerous builds = 0 4666 -15647.7811976253 eV 2.55287548673672 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01