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 = 2.81478 2.81478 2.81478 Created orthogonal box = (0 -48.7562 0) to (19.9035 48.7562 6.89477) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.77684 4.22529 4.59651 Created 602 atoms create_atoms CPU = 0.000175953 secs 602 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.77684 4.22529 4.59651 Created 602 atoms create_atoms CPU = 0.000142097 secs 602 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 6 27 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1196 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 6 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.483 | 5.483 | 5.483 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4727.6864 0 -4727.6864 47509.097 101 0 -4910.6211 0 -4910.6211 -329.35709 Loop time of 0.913471 on 1 procs for 101 steps with 1196 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4727.68644276 -4910.61690632 -4910.62108631 Force two-norm initial, final = 282.974 0.369784 Force max component initial, final = 72.1648 0.090012 Final line search alpha, max atom move = 1 0.090012 Iterations, force evaluations = 101 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88851 | 0.88851 | 0.88851 | 0.0 | 97.27 Neigh | 0.0093691 | 0.0093691 | 0.0093691 | 0.0 | 1.03 Comm | 0.0097845 | 0.0097845 | 0.0097845 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005808 | | | 0.64 Nlocal: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6480 ave 6480 max 6480 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: 198872 ave 198872 max 198872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198872 Ave neighs/atom = 166.281 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 : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101 0 -4910.6211 0 -4910.6211 -329.35709 13381.633 103 0 -4910.6288 0 -4910.6288 -70.454469 13379.855 Loop time of 0.025423 on 1 procs for 2 steps with 1196 atoms 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4910.62108631 -4910.62848858 -4910.62875471 Force two-norm initial, final = 17.4533 0.378306 Force max component initial, final = 14.9796 0.0899642 Final line search alpha, max atom move = 0.000240598 2.16452e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024585 | 0.024585 | 0.024585 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006433 | | | 2.53 Nlocal: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6480 ave 6480 max 6480 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: 198884 ave 198884 max 198884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198884 Ave neighs/atom = 166.291 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 6 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.618 | 5.618 | 5.618 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4910.6288 0 -4910.6288 -70.454469 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1196 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: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6480 ave 6480 max 6480 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: 198892 ave 198892 max 198892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198892 Ave neighs/atom = 166.298 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) = 5.618 | 5.618 | 5.618 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 -4910.6288 -4910.6288 19.88976 97.512425 6.898615 -70.454469 -70.454469 -1.1477349 -206.8356 -3.3800721 2.2188158 712.90269 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1196 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: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6480 ave 6480 max 6480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99446 ave 99446 max 99446 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198892 ave 198892 max 198892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198892 Ave neighs/atom = 166.298 Neighbor list builds = 0 Dangerous builds = 0 1196 -4910.62875471419 eV 2.21881575930682 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01