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 = 3.63857 3.63857 3.63857 Created orthogonal box = (0 -72.9567 0) to (42.1195 72.9567 6.30219) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65784 5.80721 6.30219 Created 1610 atoms create_atoms CPU = 0.00105906 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65784 5.80721 6.30219 Created 1610 atoms create_atoms CPU = 0.000886917 secs 1610 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 31 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 3192 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.96 | 12.96 | 12.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10815.581 0 -10815.581 -1394.0049 27 0 -10842.12 0 -10842.12 -7521.9249 Loop time of 1.01269 on 1 procs for 27 steps with 3192 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10815.5805113 -10842.1109382 -10842.1196963 Force two-norm initial, final = 30.1282 0.24846 Force max component initial, final = 5.70269 0.0148411 Final line search alpha, max atom move = 1 0.0148411 Iterations, force evaluations = 27 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97828 | 0.97828 | 0.97828 | 0.0 | 96.60 Neigh | 0.025763 | 0.025763 | 0.025763 | 0.0 | 2.54 Comm | 0.0052159 | 0.0052159 | 0.0052159 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00343 | | | 0.34 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17844 ave 17844 max 17844 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: 1.0143e+06 ave 1.0143e+06 max 1.0143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014296 Ave neighs/atom = 317.762 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.96 | 12.96 | 12.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -10842.12 0 -10842.12 -7521.9249 38731.95 30 0 -10842.375 0 -10842.375 -2447.4443 38593.714 Loop time of 0.119158 on 1 procs for 3 steps with 3192 atoms 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10842.1196963 -10842.3745935 -10842.3747167 Force two-norm initial, final = 201.683 0.277348 Force max component initial, final = 146.34 0.0515509 Final line search alpha, max atom move = 0.000448713 2.31316e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11683 | 0.11683 | 0.11683 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001762 | | | 1.48 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17856 ave 17856 max 17856 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: 1.01521e+06 ave 1.01521e+06 max 1.01521e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1015212 Ave neighs/atom = 318.049 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.48 | 12.48 | 12.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10842.375 0 -10842.375 -2447.4443 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17856 ave 17856 max 17856 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: 1.01547e+06 ave 1.01547e+06 max 1.01547e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1015468 Ave neighs/atom = 318.129 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) = 12.48 | 12.48 | 12.48 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 -10842.375 -10842.375 42.04301 145.91342 6.2911138 -2447.4443 -2447.4443 -0.68992082 -7339.5065 -2.1363213 2.243911 1027.6989 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17856 ave 17856 max 17856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 507734 ave 507734 max 507734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01547e+06 ave 1.01547e+06 max 1.01547e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1015468 Ave neighs/atom = 318.129 Neighbor list builds = 0 Dangerous builds = 0 3192 -10842.3747167399 eV 2.24391100335161 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01