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 = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -45.9 0) to (11.4741 45.9 3.62843) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.58964 4.58964 3.62843 Created 162 atoms create_atoms CPU = 0.000205994 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.58964 4.58964 3.62843 Created 162 atoms create_atoms CPU = 7.51019e-05 secs 162 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 4 25 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 323 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 4 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.473 | 4.473 | 4.473 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1281.0039 0 -1281.0039 94315.093 101 0 -1349.8757 0 -1349.8757 11544.358 Loop time of 0.216734 on 1 procs for 101 steps with 323 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1281.00386203 -1349.87462535 -1349.87566257 Force two-norm initial, final = 88.7042 0.133893 Force max component initial, final = 19.711 0.0597827 Final line search alpha, max atom move = 1 0.0597827 Iterations, force evaluations = 101 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20901 | 0.20901 | 0.20901 | 0.0 | 96.43 Neigh | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 0.64 Comm | 0.0044096 | 0.0044096 | 0.0044096 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001935 | | | 0.89 Nlocal: 323 ave 323 max 323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4072 ave 4072 max 4072 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: 46152 ave 46152 max 46152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46152 Ave neighs/atom = 142.885 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 : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101 0 -1349.8757 0 -1349.8757 11544.358 3821.908 387 0 -1358.4835 0 -1358.4835 -7413.296 3858.8289 Loop time of 0.371465 on 1 procs for 286 steps with 323 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 = -1349.87566257 -1358.48228228 -1358.48351742 Force two-norm initial, final = 109.871 3.24557 Force max component initial, final = 109.34 1.97733 Final line search alpha, max atom move = 0.000587856 0.00116239 Iterations, force evaluations = 286 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34419 | 0.34419 | 0.34419 | 0.0 | 92.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065863 | 0.0065863 | 0.0065863 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02069 | | | 5.57 Nlocal: 323 ave 323 max 323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4012 ave 4012 max 4012 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: 47336 ave 47336 max 47336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47336 Ave neighs/atom = 146.551 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 3 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1358.4835 0 -1358.4835 -7413.296 Loop time of 9.53674e-07 on 1 procs for 0 steps with 323 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: 323 ave 323 max 323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 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: 49550 ave 49550 max 49550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49550 Ave neighs/atom = 153.406 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) = 4.6 | 4.6 | 4.6 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 -1358.4835 -1358.4835 10.748835 91.800058 3.9106699 -7413.296 -7413.296 769.08955 -23752.958 743.9803 2.3006166 363.50828 Loop time of 9.53674e-07 on 1 procs for 0 steps with 323 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: 323 ave 323 max 323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24775 ave 24775 max 24775 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49550 ave 49550 max 49550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49550 Ave neighs/atom = 153.406 Neighbor list builds = 0 Dangerous builds = 0 323 -1358.48344041304 eV 2.30061655606609 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00