LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -54.561 0) to (38.5779 54.561 5.10976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09124 6.22145 5.10976 Created 916 atoms create_atoms CPU = 0.00215292 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09124 6.22145 5.10976 Created 916 atoms create_atoms CPU = 0.00200701 secs 916 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 8 21 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1820 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 8 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 11.5 | 11.5 | 11.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6258.8742 0 -6258.8742 12292.124 181 0 -6340.338 0 -6340.338 -661.20525 Loop time of 8.5121 on 1 procs for 181 steps with 1820 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6258.87418629 -6340.33235128 -6340.33803432 Force two-norm initial, final = 75.6123 0.326759 Force max component initial, final = 13.9939 0.0300063 Final line search alpha, max atom move = 1 0.0300063 Iterations, force evaluations = 181 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3635 | 8.3635 | 8.3635 | 0.0 | 98.25 Neigh | 0.07569 | 0.07569 | 0.07569 | 0.0 | 0.89 Comm | 0.050232 | 0.050232 | 0.050232 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02266 | | | 0.27 Nlocal: 1820 ave 1820 max 1820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15763 ave 15763 max 15763 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: 701216 ave 701216 max 701216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701216 Ave neighs/atom = 385.284 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 181 0 -6340.338 0 -6340.338 -661.20525 21510.52 183 0 -6340.3512 0 -6340.3512 -2073.8181 21532.981 Loop time of 0.127476 on 1 procs for 2 steps with 1820 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6340.33803432 -6340.3510194 -6340.35116978 Force two-norm initial, final = 34.6767 0.335317 Force max component initial, final = 27.4167 0.0581819 Final line search alpha, max atom move = 0.00048647 2.83037e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12492 | 0.12492 | 0.12492 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001873 | | | 1.47 Nlocal: 1820 ave 1820 max 1820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15744 ave 15744 max 15744 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: 701416 ave 701416 max 701416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701416 Ave neighs/atom = 385.393 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 8 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 11.01 | 11.01 | 11.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6340.3512 0 -6340.3512 -2073.8181 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1820 atoms 139.8% 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: 1820 ave 1820 max 1820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15744 ave 15744 max 15744 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: 701076 ave 701076 max 701076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701076 Ave neighs/atom = 385.207 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) = 11.01 | 11.01 | 11.01 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 -6340.3512 -6340.3512 38.592456 109.12191 5.1131648 -2073.8181 -2073.8181 4.3307016 -6223.2597 -2.5252842 2.3473658 1099.9296 Loop time of 2.86102e-06 on 1 procs for 0 steps with 1820 atoms 139.8% 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 | | 2.861e-06 | | |100.00 Nlocal: 1820 ave 1820 max 1820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15744 ave 15744 max 15744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350538 ave 350538 max 350538 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 701076 ave 701076 max 701076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701076 Ave neighs/atom = 385.207 Neighbor list builds = 0 Dangerous builds = 0 1820 -6340.35116977679 eV 2.34736582248127 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09