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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -69.9923 0) to (40.408 69.9923 6.33647) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.96183 5.35432 6.33647 Created 1466 atoms create_atoms CPU = 0.000597 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.96183 5.35432 6.33647 Created 1466 atoms create_atoms CPU = 0.000537872 secs 1466 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 39 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2904 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.211 | 6.211 | 6.211 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11551.733 0 -11551.733 -603.38747 836 0 -11773.541 0 -11773.541 -70245.991 Loop time of 14.4523 on 1 procs for 836 steps with 2904 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 = -11551.7327562 -11773.5290352 -11773.540741 Force two-norm initial, final = 32.7331 0.369194 Force max component initial, final = 7.12712 0.126728 Final line search alpha, max atom move = 1 0.126728 Iterations, force evaluations = 836 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.068 | 14.068 | 14.068 | 0.0 | 97.34 Neigh | 0.15706 | 0.15706 | 0.15706 | 0.0 | 1.09 Comm | 0.13102 | 0.13102 | 0.13102 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09594 | | | 0.66 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11492 ave 11492 max 11492 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: 390790 ave 390790 max 390790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390790 Ave neighs/atom = 134.57 Neighbor list builds = 16 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 : 836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.592 | 6.592 | 6.592 Mbytes Step Temp E_pair E_mol TotEng Press Volume 836 0 -11773.541 0 -11773.541 -70245.991 35842.213 868 0 -11804.456 0 -11804.456 -17786.104 34535.749 Loop time of 0.350287 on 1 procs for 32 steps with 2904 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 = -11773.540741 -11804.4517244 -11804.4562146 Force two-norm initial, final = 2028.41 6.32247 Force max component initial, final = 1763.63 2.35694 Final line search alpha, max atom move = 9.78504e-05 0.000230627 Iterations, force evaluations = 32 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32549 | 0.32549 | 0.32549 | 0.0 | 92.92 Neigh | 0.011944 | 0.011944 | 0.011944 | 0.0 | 3.41 Comm | 0.0026922 | 0.0026922 | 0.0026922 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01016 | | | 2.90 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11644 ave 11644 max 11644 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: 406526 ave 406526 max 406526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406526 Ave neighs/atom = 139.988 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.729 | 6.729 | 6.729 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11804.456 0 -11804.456 -17786.104 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11650 ave 11650 max 11650 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: 406128 ave 406128 max 406128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406128 Ave neighs/atom = 139.851 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) = 6.729 | 6.729 | 6.729 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 -11804.456 -11804.456 39.142248 139.9846 6.3029357 -17786.104 -17786.104 105.91761 -53421.766 -42.463867 2.2454 7793.3849 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2904 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 | | 2.146e-06 | | |100.00 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11650 ave 11650 max 11650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203064 ave 203064 max 203064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406128 ave 406128 max 406128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406128 Ave neighs/atom = 139.851 Neighbor list builds = 0 Dangerous builds = 0 2904 -11804.4562146369 eV 2.2454000394402 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14