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 = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -53.2987 0) to (53.2947 53.2987 3.99461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.79054 4.79054 3.99461 Created 714 atoms create_atoms CPU = 0.000330925 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.79054 4.79054 3.99461 Created 714 atoms create_atoms CPU = 0.000185013 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 15 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 7.6001 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 15 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 5.083 | 5.083 | 5.083 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4594.8133 0 -4594.8133 1302.9578 205 0 -4610.8937 0 -4610.8937 -2386.9855 Loop time of 4.02273 on 1 procs for 205 steps with 1408 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4594.81331269 -4610.89369185 -4610.89369185 Force two-norm initial, final = 17.7228 0.00376925 Force max component initial, final = 3.4353 0.00086798 Final line search alpha, max atom move = 0.000488281 4.23818e-07 Iterations, force evaluations = 205 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9786 | 3.9786 | 3.9786 | 0.0 | 98.90 Neigh | 0.0089278 | 0.0089278 | 0.0089278 | 0.0 | 0.22 Comm | 0.021927 | 0.021927 | 0.021927 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01323 | | | 0.33 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: 184288 ave 184288 max 184288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184288 Ave neighs/atom = 130.886 Neighbor list builds = 2 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 : 205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.083 | 5.083 | 5.083 Mbytes Step Temp E_pair E_mol TotEng Press Volume 205 0 -4610.8937 0 -4610.8937 -2386.9855 22693.692 255 0 -4610.9745 0 -4610.9745 -480.31588 22582.45 Loop time of 1.29701 on 1 procs for 50 steps with 1408 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4610.89369185 -4610.9744731 -4610.9744731 Force two-norm initial, final = 43.5366 0.0628265 Force max component initial, final = 34.6836 0.0447837 Final line search alpha, max atom move = 2.32259e-06 1.04014e-07 Iterations, force evaluations = 50 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2698 | 1.2698 | 1.2698 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058684 | 0.0058684 | 0.0058684 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02137 | | | 1.65 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8902 ave 8902 max 8902 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: 184012 ave 184012 max 184012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184012 Ave neighs/atom = 130.69 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 14 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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 -4610.9745 0 -4610.9745 -480.31588 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: 8902 ave 8902 max 8902 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: 184204 ave 184204 max 184204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184204 Ave neighs/atom = 130.827 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 -4610.9745 -4610.9745 53.093222 106.59743 3.9901132 -480.31588 -480.31588 1.2520982 -1445.3735 3.173732 2.5356051 815.64824 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: 8902 ave 8902 max 8902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92102 ave 92102 max 92102 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184204 ave 184204 max 184204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184204 Ave neighs/atom = 130.827 Neighbor list builds = 0 Dangerous builds = 0 1408 -4610.97447309554 eV 2.5356050612211 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05