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 = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -55.6425 0) to (55.6385 55.6425 3.99461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.16233 5.16233 3.99461 Created 778 atoms create_atoms CPU = 0.000236034 secs 778 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.16233 5.16233 3.99461 Created 778 atoms create_atoms CPU = 0.000130177 secs 778 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 15 30 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 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1530 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 15 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 5.509 | 5.509 | 5.509 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4993.5839 0 -4993.5839 830.03276 258 0 -5009.2282 0 -5009.2282 -3336.0266 Loop time of 4.75295 on 1 procs for 258 steps with 1530 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 = -4993.58386758 -5009.22822926 -5009.22822926 Force two-norm initial, final = 15.8514 1.03076e-05 Force max component initial, final = 3.40645 2.25547e-06 Final line search alpha, max atom move = 1 2.25547e-06 Iterations, force evaluations = 258 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7065 | 4.7065 | 4.7065 | 0.0 | 99.02 Neigh | 0.0036461 | 0.0036461 | 0.0036461 | 0.0 | 0.08 Comm | 0.026461 | 0.026461 | 0.026461 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01636 | | | 0.34 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9495 ave 9495 max 9495 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: 198780 ave 198780 max 198780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198780 Ave neighs/atom = 129.922 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 : 258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.509 | 5.509 | 5.509 Mbytes Step Temp E_pair E_mol TotEng Press Volume 258 0 -5009.2282 0 -5009.2282 -3336.0266 24733.497 333 0 -5009.3525 0 -5009.3525 -994.86437 24585.106 Loop time of 1.91603 on 1 procs for 75 steps with 1530 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5009.22822926 -5009.35253355 -5009.35253355 Force two-norm initial, final = 58.265 0.153322 Force max component initial, final = 41.344 0.144927 Final line search alpha, max atom move = 4.50625e-07 6.53077e-08 Iterations, force evaluations = 75 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8758 | 1.8758 | 1.8758 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088651 | 0.0088651 | 0.0088651 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03131 | | | 1.63 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9515 ave 9515 max 9515 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: 200380 ave 200380 max 200380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200380 Ave neighs/atom = 130.967 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 15 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 5.647 | 5.647 | 5.647 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5009.3525 0 -5009.3525 -994.86437 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1530 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: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9525 ave 9525 max 9525 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: 200612 ave 200612 max 200612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200612 Ave neighs/atom = 131.119 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) = 5.647 | 5.647 | 5.647 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 -5009.3525 -5009.3525 55.508693 111.2849 3.9799246 -994.86437 -994.86437 -9.4226593 -2977.5377 2.3672521 2.5324751 942.33423 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1530 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: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9525 ave 9525 max 9525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100306 ave 100306 max 100306 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200612 ave 200612 max 200612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200612 Ave neighs/atom = 131.119 Neighbor list builds = 0 Dangerous builds = 0 1530 -5009.35253354662 eV 2.53247506260167 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06