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 = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -36.0901 0) to (25.5173 36.0901 4.44199) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.86626 4.92094 4.44199 Created 266 atoms create_atoms CPU = 0.000792027 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.86626 4.92094 4.44199 Created 266 atoms create_atoms CPU = 0.000488043 secs 266 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 5 13 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 530 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 5 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.328 | 5.328 | 5.328 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3055.6806 0 -3055.6806 214584.48 169 0 -3592.2822 0 -3592.2822 18163.69 Loop time of 2.43982 on 1 procs for 169 steps with 530 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3055.68055698 -3592.27899485 -3592.28224448 Force two-norm initial, final = 499.731 0.322692 Force max component initial, final = 143.28 0.0664595 Final line search alpha, max atom move = 0.522008 0.0346924 Iterations, force evaluations = 169 291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3747 | 2.3747 | 2.3747 | 0.0 | 97.33 Neigh | 0.039959 | 0.039959 | 0.039959 | 0.0 | 1.64 Comm | 0.018283 | 0.018283 | 0.018283 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006884 | | | 0.28 Nlocal: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 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: 218712 ave 218712 max 218712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218712 Ave neighs/atom = 412.664 Neighbor list builds = 7 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 : 169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.328 | 5.328 | 5.328 Mbytes Step Temp E_pair E_mol TotEng Press Volume 169 0 -3592.2822 0 -3592.2822 18163.69 8181.4468 196 0 -3602.0547 0 -3602.0547 -2106.5745 8224.7184 Loop time of 0.204304 on 1 procs for 27 steps with 530 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 = -3592.28224448 -3602.05431504 -3602.05471372 Force two-norm initial, final = 664.818 3.9544 Force max component initial, final = 610.525 2.23527 Final line search alpha, max atom move = 0.000487757 0.00109027 Iterations, force evaluations = 27 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19861 | 0.19861 | 0.19861 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014029 | 0.0014029 | 0.0014029 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004289 | | | 2.10 Nlocal: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7510 ave 7510 max 7510 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: 216456 ave 216456 max 216456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216456 Ave neighs/atom = 408.408 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 5 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.467 | 5.467 | 5.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3602.0547 0 -3602.0547 -2106.5745 Loop time of 9.53674e-07 on 1 procs for 0 steps with 530 atoms 209.7% 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: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7570 ave 7570 max 7570 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: 218980 ave 218980 max 218980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218980 Ave neighs/atom = 413.17 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) = 5.467 | 5.467 | 5.467 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 -3602.0547 -3602.0547 25.060009 72.180112 4.5469717 -2106.5745 -2106.5745 352.31988 -7117.7653 445.72186 2.5327817 3163.6482 Loop time of 1.19209e-06 on 1 procs for 0 steps with 530 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7570 ave 7570 max 7570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109490 ave 109490 max 109490 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218980 ave 218980 max 218980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218980 Ave neighs/atom = 413.17 Neighbor list builds = 0 Dangerous builds = 0 530 -3602.05471371806 eV 2.53278169869004 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02