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 -59.8943 0) to (42.3491 59.8943 5.17376) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.32076 5.81029 5.17376 Created 1080 atoms create_atoms CPU = 0.000503063 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.32076 5.81029 5.17376 Created 1080 atoms create_atoms CPU = 0.000443935 secs 1080 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 29 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2128 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.482 | 6.482 | 6.482 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8241.2487 0 -8241.2487 -1194.4686 1331 0 -8388.9358 0 -8388.9358 -72308.19 Loop time of 29.2517 on 1 procs for 1331 steps with 2128 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 = -8241.2487302 -8388.92756964 -8388.93584118 Force two-norm initial, final = 15.0407 0.301857 Force max component initial, final = 2.16325 0.0780505 Final line search alpha, max atom move = 1 0.0780505 Iterations, force evaluations = 1331 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.665 | 28.665 | 28.665 | 0.0 | 98.00 Neigh | 0.222 | 0.222 | 0.222 | 0.0 | 0.76 Comm | 0.23175 | 0.23175 | 0.23175 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1326 | | | 0.45 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12549 ave 12549 max 12549 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: 426824 ave 426824 max 426824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426824 Ave neighs/atom = 200.575 Neighbor list builds = 19 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 : 1331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.483 | 6.483 | 6.483 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1331 0 -8388.9358 0 -8388.9358 -72308.19 26246.172 1372 0 -8446.2169 0 -8446.2169 14970.336 24664.559 Loop time of 0.529144 on 1 procs for 41 steps with 2128 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8388.93584118 -8446.21374243 -8446.21685937 Force two-norm initial, final = 2356.14 8.45271 Force max component initial, final = 1816.61 5.44707 Final line search alpha, max atom move = 6.80596e-05 0.000370726 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51326 | 0.51326 | 0.51326 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032129 | 0.0032129 | 0.0032129 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01267 | | | 2.39 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12535 ave 12535 max 12535 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: 426792 ave 426792 max 426792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426792 Ave neighs/atom = 200.56 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.619 | 6.619 | 6.619 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8446.2169 0 -8446.2169 14970.336 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13086 ave 13086 max 13086 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: 471000 ave 471000 max 471000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471000 Ave neighs/atom = 221.335 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) = 6.619 | 6.619 | 6.619 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 -8446.2169 -8446.2169 41.455105 119.78859 4.9668365 14970.336 14970.336 -153.8781 45404.568 -339.68286 2.2653458 6600.9603 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13086 ave 13086 max 13086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235500 ave 235500 max 235500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471000 ave 471000 max 471000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471000 Ave neighs/atom = 221.335 Neighbor list builds = 0 Dangerous builds = 0 2128 -8446.21685936771 eV 2.26534581026226 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:30