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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -65.8542 0) to (46.5634 65.8542 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.32342 6.09727 5.17371 Created 1300 atoms create_atoms CPU = 0.00107408 secs 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.32342 6.09727 5.17371 Created 1300 atoms create_atoms CPU = 0.000962973 secs 1300 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 37 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2568 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.127 | 6.127 | 6.127 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10210.301 0 -10210.301 -552.75442 1177 0 -10404.846 0 -10404.846 -72566.504 Loop time of 18.273 on 1 procs for 1177 steps with 2568 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10210.3007401 -10404.835829 -10404.8461477 Force two-norm initial, final = 34.572 0.342024 Force max component initial, final = 9.44259 0.0341694 Final line search alpha, max atom move = 0.74786 0.0255539 Iterations, force evaluations = 1177 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.729 | 17.729 | 17.729 | 0.0 | 97.02 Neigh | 0.22879 | 0.22879 | 0.22879 | 0.0 | 1.25 Comm | 0.1879 | 0.1879 | 0.1879 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1272 | | | 0.70 Nlocal: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11723 ave 11723 max 11723 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: 345972 ave 345972 max 345972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345972 Ave neighs/atom = 134.724 Neighbor list builds = 24 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 : 1177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.135 | 6.135 | 6.135 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1177 0 -10404.846 0 -10404.846 -72566.504 31729.276 1216 0 -10451.676 0 -10451.676 -6814.5234 30235.137 Loop time of 0.2736 on 1 procs for 39 steps with 2568 atoms 102.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10404.8461477 -10451.6737421 -10451.6763374 Force two-norm initial, final = 2219.8 19.6693 Force max component initial, final = 1860.79 14.9337 Final line search alpha, max atom move = 0.00155329 0.0231964 Iterations, force evaluations = 39 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26185 | 0.26185 | 0.26185 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025065 | 0.0025065 | 0.0025065 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009243 | | | 3.38 Nlocal: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11728 ave 11728 max 11728 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: 345948 ave 345948 max 345948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345948 Ave neighs/atom = 134.715 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.275 | 6.275 | 6.275 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10451.676 0 -10451.676 -6814.5234 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2568 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: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12152 ave 12152 max 12152 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: 357128 ave 357128 max 357128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357128 Ave neighs/atom = 139.069 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) = 6.275 | 6.275 | 6.275 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 -10451.676 -10451.676 46.100247 131.70845 4.9796068 -6814.5234 -6814.5234 -638.70365 -19043.209 -761.658 2.2759527 6779.7182 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2568 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: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12152 ave 12152 max 12152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178564 ave 178564 max 178564 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357128 ave 357128 max 357128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357128 Ave neighs/atom = 139.069 Neighbor list builds = 0 Dangerous builds = 0 2568 -10451.6763373715 eV 2.27595269146023 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18