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 = 4.05 4.05 4.05 Created orthogonal box = (0 -46.1812 0) to (46.1771 46.1812 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.97292 4.97292 4.05 Created 521 atoms create_atoms CPU = 0.000268936 secs 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.97292 4.97292 4.05 Created 521 atoms create_atoms CPU = 0.000133038 secs 521 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 13 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1026 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 13 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 4.995 | 4.995 | 4.995 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3426.7231 0 -3426.7231 1505.103 266 0 -3440.7335 0 -3440.7335 -2276.3894 Loop time of 1.37926 on 1 procs for 266 steps with 1026 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3426.72306248 -3440.73354543 -3440.73354543 Force two-norm initial, final = 20.2335 1.95006e-05 Force max component initial, final = 4.31934 5.37889e-06 Final line search alpha, max atom move = 1 5.37889e-06 Iterations, force evaluations = 266 519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3448 | 1.3448 | 1.3448 | 0.0 | 97.50 Neigh | 0.0032589 | 0.0032589 | 0.0032589 | 0.0 | 0.24 Comm | 0.019362 | 0.019362 | 0.019362 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01182 | | | 0.86 Nlocal: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6887 ave 6887 max 6887 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: 131920 ave 131920 max 131920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131920 Ave neighs/atom = 128.577 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 : 266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.995 | 4.995 | 4.995 Mbytes Step Temp E_pair E_mol TotEng Press Volume 266 0 -3440.7335 0 -3440.7335 -2276.3894 17273.348 1266 0 -3440.7777 0 -3440.7777 -51.367811 17222.672 Loop time of 5.15059 on 1 procs for 1000 steps with 1026 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3440.73354543 -3440.77768641 -3440.77768641 Force two-norm initial, final = 38.2797 0.00650172 Force max component initial, final = 31.745 0.00633505 Final line search alpha, max atom move = 0.999754 0.00633349 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8378 | 4.8378 | 4.8378 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069753 | 0.069753 | 0.069753 | 0.0 | 1.35 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.243 | | | 4.72 Nlocal: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6908 ave 6908 max 6908 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: 132100 ave 132100 max 132100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132100 Ave neighs/atom = 128.752 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 13 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.133 | 5.133 | 5.133 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3440.7777 0 -3440.7777 -51.367811 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1026 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: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6908 ave 6908 max 6908 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: 132312 ave 132312 max 132312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132312 Ave neighs/atom = 128.959 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) = 5.133 | 5.133 | 5.133 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 -3440.7777 -3440.7777 46.157053 92.362311 4.0398725 -51.367811 -51.367811 -0.0074629057 -154.68383 0.58785792 2.5395392 888.29481 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1026 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 | | 1.907e-06 | | |100.00 Nlocal: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6908 ave 6908 max 6908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66156 ave 66156 max 66156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132312 ave 132312 max 132312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132312 Ave neighs/atom = 128.959 Neighbor list builds = 0 Dangerous builds = 0 1026 -3440.7776864144 eV 2.53953920709671 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06