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 = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -52.495 0) to (30.3057 52.495 7.0144) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.49407 6.24892 7.0144 Created 676 atoms create_atoms CPU = 0.000484943 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.49407 6.24892 7.0144 Created 676 atoms create_atoms CPU = 0.000354052 secs 676 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 7 25 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1328 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 7 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 5.491 | 5.491 | 5.491 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4378.3289 0 -4378.3289 1698.7412 37 0 -4395.5994 0 -4395.5994 -5398.7898 Loop time of 0.319473 on 1 procs for 37 steps with 1328 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4378.3289126 -4395.59611077 -4395.59935461 Force two-norm initial, final = 21.1658 0.129501 Force max component initial, final = 4.39272 0.016509 Final line search alpha, max atom move = 1 0.016509 Iterations, force evaluations = 37 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30342 | 0.30342 | 0.30342 | 0.0 | 94.98 Neigh | 0.010857 | 0.010857 | 0.010857 | 0.0 | 3.40 Comm | 0.0029428 | 0.0029428 | 0.0029428 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002254 | | | 0.71 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6835 ave 6835 max 6835 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: 228744 ave 228744 max 228744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228744 Ave neighs/atom = 172.247 Neighbor list builds = 2 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.492 | 5.492 | 5.492 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -4395.5994 0 -4395.5994 -5398.7898 22318.335 41 0 -4395.7271 0 -4395.7271 -1950.0547 22216.07 Loop time of 0.027555 on 1 procs for 4 steps with 1328 atoms 108.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4395.59935461 -4395.72672827 -4395.72711199 Force two-norm initial, final = 75.9527 0.145668 Force max component initial, final = 56.0472 0.0231421 Final line search alpha, max atom move = 0.000508023 1.17567e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026619 | 0.026619 | 0.026619 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007079 | | | 2.57 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6841 ave 6841 max 6841 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: 228744 ave 228744 max 228744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228744 Ave neighs/atom = 172.247 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 7 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 5.63 | 5.63 | 5.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4395.7271 0 -4395.7271 -1950.0547 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1328 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: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6841 ave 6841 max 6841 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: 229048 ave 229048 max 229048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229048 Ave neighs/atom = 172.476 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) = 5.63 | 5.63 | 5.63 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 -4395.7271 -4395.7271 30.222864 104.98997 7.0013826 -1950.0547 -1950.0547 -1.1910014 -5847.3072 -1.6658633 2.6152887 995.50858 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1328 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: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6841 ave 6841 max 6841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114524 ave 114524 max 114524 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229048 ave 229048 max 229048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229048 Ave neighs/atom = 172.476 Neighbor list builds = 0 Dangerous builds = 0 1328 -4395.72711198755 eV 2.61528869738659 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00