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 = 6.40011 6.40011 6.40011 Created orthogonal box = (0 -122.448 0) to (70.6915 122.448 11.0853) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.4299 9.36709 11.0853 Created 1466 atoms create_atoms CPU = 0.000672817 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 10.4299 9.36709 11.0853 Created 1466 atoms create_atoms CPU = 0.000504017 secs 1466 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 16 53 3 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 2896 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 16 53 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 5.377 | 5.377 | 5.377 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11770.225 0 -11770.225 324095.99 1 0 -11770.225 0 -11770.225 324095.99 Loop time of 0.148918 on 1 procs for 1 steps with 2896 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11770.2252155 -11770.2252155 -11770.2252155 Force two-norm initial, final = 50.4481 50.4481 Force max component initial, final = 8.53845 8.53845 Final line search alpha, max atom move = 2.72685e-12 2.32831e-11 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14527 | 0.14527 | 0.14527 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018935 | 0.0018935 | 0.0018935 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001758 | | | 1.18 Nlocal: 2896 ave 2896 max 2896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8849 ave 8849 max 8849 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: 154496 ave 154496 max 154496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154496 Ave neighs/atom = 53.3481 Neighbor list builds = 0 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -11770.225 0 -11770.225 324095.99 191909.14 2 0 -11770.225 0 -11770.225 324095.99 191909.14 Loop time of 0.148501 on 1 procs for 1 steps with 2896 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11770.2252155 -11770.2252155 -11770.2252155 Force two-norm initial, final = 55121.5 55121.5 Force max component initial, final = 39065.1 39065.1 Final line search alpha, max atom move = 2.98003e-18 1.16415e-13 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13968 | 0.13968 | 0.13968 | 0.0 | 94.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001709 | 0.001709 | 0.001709 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007115 | | | 4.79 Nlocal: 2896 ave 2896 max 2896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8849 ave 8849 max 8849 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: 154496 ave 154496 max 154496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154496 Ave neighs/atom = 53.3481 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 16 53 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 5.515 | 5.515 | 5.515 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11770.225 0 -11770.225 324095.99 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2896 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: 2896 ave 2896 max 2896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8849 ave 8849 max 8849 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: 154496 ave 154496 max 154496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154496 Ave neighs/atom = 53.3481 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) = 5.515 | 5.515 | 5.515 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 -11770.225 -11770.225 70.691502 244.89535 11.085312 324095.99 324095.99 324662.67 321485.42 326139.88 3.4157398 4281.9971 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2896 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: 2896 ave 2896 max 2896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8849 ave 8849 max 8849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77248 ave 77248 max 77248 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154496 ave 154496 max 154496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154496 Ave neighs/atom = 53.3481 Neighbor list builds = 0 Dangerous builds = 0 2896 -1206.51467740955 eV 3.41573983302079 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00