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 = 4.03207 4.03207 4.03207 Created orthogonal box = (0 -53.7986 0) to (53.7946 53.7986 4.03207) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.83547 4.83547 4.03207 Created 714 atoms create_atoms CPU = 0.000216961 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.83547 4.83547 4.03207 Created 714 atoms create_atoms CPU = 0.000106812 secs 714 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 14 28 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1408 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 14 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.081 | 5.081 | 5.081 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4694.7035 0 -4694.7035 2126.3922 256 0 -4715.5406 0 -4715.5406 -4186.996 Loop time of 1.87933 on 1 procs for 256 steps with 1408 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4694.70349645 -4715.54061423 -4715.54061423 Force two-norm initial, final = 27.7903 1.31229e-05 Force max component initial, final = 5.65528 1.94286e-06 Final line search alpha, max atom move = 1 1.94286e-06 Iterations, force evaluations = 256 503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8333 | 1.8333 | 1.8333 | 0.0 | 97.55 Neigh | 0.0047829 | 0.0047829 | 0.0047829 | 0.0 | 0.25 Comm | 0.025188 | 0.025188 | 0.025188 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01607 | | | 0.86 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8907 ave 8907 max 8907 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: 184176 ave 184176 max 184176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184176 Ave neighs/atom = 130.807 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 : 256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.082 | 5.082 | 5.082 Mbytes Step Temp E_pair E_mol TotEng Press Volume 256 0 -4715.5406 0 -4715.5406 -4186.996 23338.225 1256 0 -4715.617 0 -4715.617 -1502.1446 23258.867 Loop time of 7.06886 on 1 procs for 1000 steps with 1408 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4715.54061423 -4715.6170418 -4715.6170418 Force two-norm initial, final = 62.2457 2.66801e-05 Force max component initial, final = 47.2371 2.0629e-05 Final line search alpha, max atom move = 1 2.0629e-05 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6639 | 6.6639 | 6.6639 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088913 | 0.088913 | 0.088913 | 0.0 | 1.26 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.316 | | | 4.47 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8927 ave 8927 max 8927 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: 184556 ave 184556 max 184556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184556 Ave neighs/atom = 131.077 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 14 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.22 | 5.22 | 5.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4715.617 0 -4715.617 -1502.1446 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1408 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: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8932 ave 8932 max 8932 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: 184644 ave 184644 max 184644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184644 Ave neighs/atom = 131.139 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) = 5.22 | 5.22 | 5.22 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 -4715.617 -4715.617 53.728928 107.5972 4.0232721 -1502.1446 -1502.1446 0.0014192828 -4506.4351 -0.00014350288 2.5117689 896.16695 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1408 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 | | 1.192e-06 | | |100.00 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8932 ave 8932 max 8932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92322 ave 92322 max 92322 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184644 ave 184644 max 184644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184644 Ave neighs/atom = 131.139 Neighbor list builds = 0 Dangerous builds = 0 1408 -4715.6170418042 eV 2.5117688613237 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09