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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -73.3544 0) to (42.3491 73.3544 6.33654) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68868 5.83887 6.33654 Created 1610 atoms create_atoms CPU = 0.000555992 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68868 5.83887 6.33654 Created 1610 atoms create_atoms CPU = 0.000617027 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 41 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 29 atoms, new total = 3191 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.651 | 6.651 | 6.651 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12326.664 0 -12326.664 1960.7533 780 0 -12540.78 0 -12540.78 -60969.025 Loop time of 14.9289 on 1 procs for 780 steps with 3191 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 = -12326.6640301 -12540.7678258 -12540.7800908 Force two-norm initial, final = 55.2528 0.498348 Force max component initial, final = 14.9295 0.195382 Final line search alpha, max atom move = 0.930523 0.181808 Iterations, force evaluations = 780 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.571 | 14.571 | 14.571 | 0.0 | 97.61 Neigh | 0.13191 | 0.13191 | 0.13191 | 0.0 | 0.88 Comm | 0.13041 | 0.13041 | 0.13041 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09523 | | | 0.64 Nlocal: 3191 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12403 ave 12403 max 12403 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: 430602 ave 430602 max 430602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430602 Ave neighs/atom = 134.943 Neighbor list builds = 12 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 : 780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.652 | 6.652 | 6.652 Mbytes Step Temp E_pair E_mol TotEng Press Volume 780 0 -12540.78 0 -12540.78 -60969.025 39368.834 814 0 -12574.527 0 -12574.527 -11787.242 37951.724 Loop time of 0.415879 on 1 procs for 34 steps with 3191 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12540.7800908 -12574.5230418 -12574.5266673 Force two-norm initial, final = 2109.2 7.14189 Force max component initial, final = 1880.86 3.22253 Final line search alpha, max atom move = 0.0001113 0.000358669 Iterations, force evaluations = 34 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38654 | 0.38654 | 0.38654 | 0.0 | 92.94 Neigh | 0.014158 | 0.014158 | 0.014158 | 0.0 | 3.40 Comm | 0.0032783 | 0.0032783 | 0.0032783 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01191 | | | 2.86 Nlocal: 3191 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12566 ave 12566 max 12566 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: 446662 ave 446662 max 446662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446662 Ave neighs/atom = 139.976 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.79 | 6.79 | 6.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12574.527 0 -12574.527 -11787.242 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3191 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: 3191 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12569 ave 12569 max 12569 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: 447706 ave 447706 max 447706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447706 Ave neighs/atom = 140.303 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) = 6.79 | 6.79 | 6.79 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 -12574.527 -12574.527 40.941114 146.70884 6.3185228 -11787.242 -11787.242 131.52001 -35444.911 -48.335374 2.2159472 8148.5833 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3191 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: 3191 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12569 ave 12569 max 12569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223853 ave 223853 max 223853 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447706 ave 447706 max 447706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447706 Ave neighs/atom = 140.303 Neighbor list builds = 0 Dangerous builds = 0 3191 -12574.5266672926 eV 2.21594715804709 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15