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 = 4.03204 4.03204 4.03204 Created orthogonal box = (0 -71.7924 0) to (71.7884 71.7924 4.03204) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66155 5.66155 4.03204 Created 1270 atoms create_atoms CPU = 0.000481129 secs 1270 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66155 5.66155 4.03204 Created 1270 atoms create_atoms CPU = 0.000306129 secs 1270 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 17 34 1 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 8.68 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2514 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 17 34 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8395.8585 0 -8395.8585 1893.2448 263 0 -8431.1226 0 -8431.1226 -4078.3305 Loop time of 5.16628 on 1 procs for 263 steps with 2514 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 = -8395.85852421 -8431.12263769 -8431.12263769 Force two-norm initial, final = 35.5132 2.06288e-05 Force max component initial, final = 5.77568 5.51635e-06 Final line search alpha, max atom move = 1 5.51635e-06 Iterations, force evaluations = 263 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0832 | 5.0832 | 5.0832 | 0.0 | 98.39 Neigh | 0.010354 | 0.010354 | 0.010354 | 0.0 | 0.20 Comm | 0.045016 | 0.045016 | 0.045016 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02771 | | | 0.54 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14976 ave 14976 max 14976 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: 436728 ave 436728 max 436728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436728 Ave neighs/atom = 173.718 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 : 263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 263 0 -8431.1226 0 -8431.1226 -4078.3305 41561.151 1263 0 -8431.3326 0 -8431.3326 -935.68186 41401.19 Loop time of 19.2141 on 1 procs for 1000 steps with 2514 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 = -8431.12263769 -8431.33261136 -8431.33261175 Force two-norm initial, final = 136.078 0.0777474 Force max component initial, final = 115.024 0.056287 Final line search alpha, max atom move = 0.00595831 0.000335375 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.512 | 18.512 | 18.512 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15227 | 0.15227 | 0.15227 | 0.0 | 0.79 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5497 | | | 2.86 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14966 ave 14966 max 14966 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: 436888 ave 436888 max 436888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436888 Ave neighs/atom = 173.782 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 17 34 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 9.931 | 9.931 | 9.931 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8431.3326 0 -8431.3326 -935.68186 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14976 ave 14976 max 14976 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: 437216 ave 437216 max 437216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437216 Ave neighs/atom = 173.912 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) = 9.931 | 9.931 | 9.931 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 -8431.3326 -8431.3326 71.561123 143.58486 4.0292761 -935.68186 -935.68186 -2.1713417 -2806.7109 1.8366847 2.5112917 691.00164 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14976 ave 14976 max 14976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218608 ave 218608 max 218608 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437216 ave 437216 max 437216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437216 Ave neighs/atom = 173.912 Neighbor list builds = 0 Dangerous builds = 0 2514 -8431.33261175218 eV 2.51129165323078 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:24