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 = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -53.1162 0) to (37.556 53.1162 5.72723) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.98716 6.79341 5.72723 Created 695 atoms create_atoms CPU = 0.000577927 secs 695 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.98716 6.79341 5.72723 Created 695 atoms create_atoms CPU = 0.000488043 secs 695 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 25 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1368 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 5.492 | 5.492 | 5.492 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4507.4186 0 -4507.4186 5009.651 43 0 -4531.3159 0 -4531.3159 -1896.8108 Loop time of 0.410616 on 1 procs for 43 steps with 1368 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 = -4507.41859655 -4531.31205503 -4531.315895 Force two-norm initial, final = 27.8266 0.144184 Force max component initial, final = 5.78034 0.0240726 Final line search alpha, max atom move = 1 0.0240726 Iterations, force evaluations = 43 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39751 | 0.39751 | 0.39751 | 0.0 | 96.81 Neigh | 0.006475 | 0.006475 | 0.006475 | 0.0 | 1.58 Comm | 0.0040631 | 0.0040631 | 0.0040631 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002564 | | | 0.62 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 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: 236116 ave 236116 max 236116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236116 Ave neighs/atom = 172.599 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.492 | 5.492 | 5.492 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -4531.3159 0 -4531.3159 -1896.8108 22849.703 45 0 -4531.3361 0 -4531.3361 -706.81791 22813.976 Loop time of 0.023494 on 1 procs for 2 steps with 1368 atoms 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4531.315895 -4531.33342934 -4531.33610915 Force two-norm initial, final = 27.6402 0.754551 Force max component initial, final = 25.0251 0.571618 Final line search alpha, max atom move = 0.000193423 0.000110564 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022738 | 0.022738 | 0.022738 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005639 | | | 2.40 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7944 ave 7944 max 7944 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: 235836 ave 235836 max 235836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235836 Ave neighs/atom = 172.395 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 5.63 | 5.63 | 5.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4531.3361 0 -4531.3361 -706.81791 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7944 ave 7944 max 7944 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: 235952 ave 235952 max 235952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235952 Ave neighs/atom = 172.48 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) = 5.63 | 5.63 | 5.63 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 -4531.3361 -4531.3361 37.557475 106.2324 5.7180453 -706.81791 -706.81791 40.145097 -2193.5259 32.927074 2.6751389 1246.2619 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7944 ave 7944 max 7944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117976 ave 117976 max 117976 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 235952 ave 235952 max 235952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235952 Ave neighs/atom = 172.48 Neighbor list builds = 0 Dangerous builds = 0 1368 -4531.33610915217 eV 2.67513889172315 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00