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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -47.6039 0) to (23.7999 47.6039 4.08165) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.59998 5.59998 4.08165 Created 274 atoms create_atoms CPU = 0.000248909 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.59998 5.59998 4.08165 Created 274 atoms create_atoms CPU = 9.60827e-05 secs 274 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 4 16 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 540 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 4 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 5.344 | 5.344 | 5.344 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1919.6442 0 -1919.6442 2702.6871 35 0 -1928.7024 0 -1928.7024 -1522.3979 Loop time of 0.343874 on 1 procs for 35 steps with 540 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1919.64422841 -1928.70081644 -1928.70237234 Force two-norm initial, final = 9.02501 0.0815473 Force max component initial, final = 2.98072 0.0154492 Final line search alpha, max atom move = 1 0.0154492 Iterations, force evaluations = 35 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33623 | 0.33623 | 0.33623 | 0.0 | 97.78 Neigh | 0.004081 | 0.004081 | 0.004081 | 0.0 | 1.19 Comm | 0.0025597 | 0.0025597 | 0.0025597 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001006 | | | 0.29 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8324 ave 8324 max 8324 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: 229816 ave 229816 max 229816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229816 Ave neighs/atom = 425.585 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.345 | 5.345 | 5.345 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -1928.7024 0 -1928.7024 -1522.3979 9248.7918 37 0 -1928.7142 0 -1928.7142 337.5944 9230.443 Loop time of 0.03918 on 1 procs for 2 steps with 540 atoms 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1928.70237234 -1928.714142 -1928.71418693 Force two-norm initial, final = 16.7871 0.0863019 Force max component initial, final = 11.9796 0.0133366 Final line search alpha, max atom move = 0.00282716 3.77048e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038334 | 0.038334 | 0.038334 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000602 | | | 1.54 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8326 ave 8326 max 8326 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: 229836 ave 229836 max 229836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229836 Ave neighs/atom = 425.622 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 4 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 5.482 | 5.482 | 5.482 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1928.7142 0 -1928.7142 337.5944 Loop time of 9.53674e-07 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8326 ave 8326 max 8326 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: 229904 ave 229904 max 229904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229904 Ave neighs/atom = 425.748 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) = 5.482 | 5.482 | 5.482 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 -1928.7142 -1928.7142 23.779532 95.207897 4.0770521 337.5944 337.5944 -1.9306617 1012.7975 1.916406 2.5555773 350.78613 Loop time of 9.53674e-07 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8326 ave 8326 max 8326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114952 ave 114952 max 114952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229904 ave 229904 max 229904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229904 Ave neighs/atom = 425.748 Neighbor list builds = 0 Dangerous builds = 0 540 -1928.71418693423 eV 2.55557733238167 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00