LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -62.5825 0) to (62.5785 62.5825 4.03104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93358 4.93358 4.03104 Created 965 atoms create_atoms CPU = 0.000256062 secs 965 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93358 4.93358 4.03104 Created 965 atoms create_atoms CPU = 0.000146866 secs 965 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 17 33 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1904 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 17 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.591 | 5.591 | 5.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6360.1499 0 -6360.1499 188.38575 333 0 -6378.6398 0 -6378.6398 -5560.5554 Loop time of 2.91164 on 1 procs for 333 steps with 1904 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6360.14987552 -6378.63977194 -6378.63977194 Force two-norm initial, final = 21.8819 1.452e-05 Force max component initial, final = 4.49533 5.03524e-06 Final line search alpha, max atom move = 1 5.03524e-06 Iterations, force evaluations = 333 653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.843 | 2.843 | 2.843 | 0.0 | 97.64 Neigh | 0.0044122 | 0.0044122 | 0.0044122 | 0.0 | 0.15 Comm | 0.039341 | 0.039341 | 0.039341 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02488 | | | 0.85 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11353 ave 11353 max 11353 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: 249584 ave 249584 max 249584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249584 Ave neighs/atom = 131.084 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 : 333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.592 | 5.592 | 5.592 Mbytes Step Temp E_pair E_mol TotEng Press Volume 333 0 -6378.6398 0 -6378.6398 -5560.5554 31573.671 1333 0 -6378.8523 0 -6378.8523 -1834.7201 31411.26 Loop time of 9.75024 on 1 procs for 1000 steps with 1904 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6378.63977194 -6378.85229765 -6378.85229828 Force two-norm initial, final = 116.648 0.0264844 Force max component initial, final = 82.7567 0.0251465 Final line search alpha, max atom move = 0.504493 0.0126862 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2215 | 9.2215 | 9.2215 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11505 | 0.11505 | 0.11505 | 0.0 | 1.18 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4136 | | | 4.24 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11406 ave 11406 max 11406 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: 250520 ave 250520 max 250520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250520 Ave neighs/atom = 131.576 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 17 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.73 | 5.73 | 5.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6378.8523 0 -6378.8523 -1834.7201 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1904 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 | | 1.907e-06 | | |100.00 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11406 ave 11406 max 11406 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: 250600 ave 250600 max 250600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250600 Ave neighs/atom = 131.618 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.73 | 5.73 | 5.73 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 -6378.8523 -6378.8523 62.423261 125.16508 4.0202747 -1834.7201 -1834.7201 1.2794524 -5505.7822 0.34255714 2.5070698 1075.0692 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11406 ave 11406 max 11406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125300 ave 125300 max 125300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 250600 ave 250600 max 250600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250600 Ave neighs/atom = 131.618 Neighbor list builds = 0 Dangerous builds = 0 1904 -6378.85229828202 eV 2.5070697820681 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12