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 = 2.85526 2.85526 2.85526 Created orthogonal box = (0 -44.9675 0) to (27.5351 44.9675 6.99393) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.44115 4.35142 4.66262 Created 749 atoms create_atoms CPU = 0.000400066 secs 749 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.44115 4.35142 4.66262 Created 749 atoms create_atoms CPU = 0.000268936 secs 749 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 ghost atom cutoff = 8 binsize = 4, bins = 7 23 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 23 atoms, new total = 1475 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 ghost atom cutoff = 8 binsize = 4, bins = 7 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.542 | 5.542 | 5.542 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5986.1401 0 -5986.1401 33958.392 85 0 -6069.3138 0 -6069.3138 -11996.542 Loop time of 0.783473 on 1 procs for 85 steps with 1475 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5986.14008733 -6069.30961338 -6069.3138057 Force two-norm initial, final = 195.593 0.185589 Force max component initial, final = 39.3388 0.0394269 Final line search alpha, max atom move = 1 0.0394269 Iterations, force evaluations = 85 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76481 | 0.76481 | 0.76481 | 0.0 | 97.62 Neigh | 0.0054181 | 0.0054181 | 0.0054181 | 0.0 | 0.69 Comm | 0.0080371 | 0.0080371 | 0.0080371 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005209 | | | 0.66 Nlocal: 1475 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7697 ave 7697 max 7697 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: 248890 ave 248890 max 248890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248890 Ave neighs/atom = 168.739 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 : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.545 | 5.545 | 5.545 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -6069.3138 0 -6069.3138 -11996.542 17319.555 89 0 -6069.6852 0 -6069.6852 -1893.2662 17218.447 Loop time of 0.0367858 on 1 procs for 4 steps with 1475 atoms 108.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6069.3138057 -6069.68422146 -6069.68515215 Force two-norm initial, final = 179.317 1.52526 Force max component initial, final = 134.519 1.36876 Final line search alpha, max atom move = 0.000125828 0.000172229 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035309 | 0.035309 | 0.035309 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001133 | | | 3.08 Nlocal: 1475 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7697 ave 7697 max 7697 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: 248878 ave 248878 max 248878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248878 Ave neighs/atom = 168.731 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.683 | 5.683 | 5.683 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6069.6852 0 -6069.6852 -1893.2662 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1475 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: 1475 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7700 ave 7700 max 7700 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: 249070 ave 249070 max 249070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249070 Ave neighs/atom = 168.861 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) = 5.683 | 5.683 | 5.683 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 -6069.6852 -6069.6852 27.462093 89.935016 6.9715848 -1893.2662 -1893.2662 127.02559 -5750.229 -56.595099 2.2029086 979.62246 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1475 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 | | 2.146e-06 | | |100.00 Nlocal: 1475 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7700 ave 7700 max 7700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124535 ave 124535 max 124535 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249070 ave 249070 max 249070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249070 Ave neighs/atom = 168.861 Neighbor list builds = 0 Dangerous builds = 0 1475 -6069.68515214906 eV 2.20290856169106 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00