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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -51.079 0) to (10.4258 51.079 7.69997) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.739 4.64326 5.13331 Created 266 atoms create_atoms CPU = 0.00019598 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.739 4.64326 5.13331 Created 266 atoms create_atoms CPU = 9.60827e-05 secs 266 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 21 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 522 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.997 | 4.997 | 4.997 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3366.0073 0 -3366.0073 26140.995 130 0 -3476.9947 0 -3476.9947 -18951.784 Loop time of 0.787276 on 1 procs for 130 steps with 522 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3366.00725487 -3476.99137046 -3476.99467641 Force two-norm initial, final = 288.331 0.311875 Force max component initial, final = 142.033 0.0489941 Final line search alpha, max atom move = 0.885556 0.043387 Iterations, force evaluations = 130 249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76393 | 0.76393 | 0.76393 | 0.0 | 97.04 Neigh | 0.010769 | 0.010769 | 0.010769 | 0.0 | 1.37 Comm | 0.0088494 | 0.0088494 | 0.0088494 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003723 | | | 0.47 Nlocal: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988 ave 5988 max 5988 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: 142152 ave 142152 max 142152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142152 Ave neighs/atom = 272.322 Neighbor list builds = 3 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 : 130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.999 | 4.999 | 4.999 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130 0 -3476.9947 0 -3476.9947 -18951.784 8201.0822 147 0 -3480.4145 0 -3480.4145 11388.675 8109.186 Loop time of 0.0558698 on 1 procs for 17 steps with 522 atoms 107.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3476.99467641 -3480.41380148 -3480.41446487 Force two-norm initial, final = 421.42 3.76527 Force max component initial, final = 421.364 2.00335 Final line search alpha, max atom move = 0.000270263 0.000541433 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053639 | 0.053639 | 0.053639 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001651 | | | 2.95 Nlocal: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6043 ave 6043 max 6043 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: 141624 ave 141624 max 141624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141624 Ave neighs/atom = 271.31 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 5.137 | 5.137 | 5.137 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3480.4145 0 -3480.4145 11388.675 Loop time of 9.53674e-07 on 1 procs for 0 steps with 522 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: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089 ave 6089 max 6089 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: 143060 ave 143060 max 143060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143060 Ave neighs/atom = 274.061 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) = 5.137 | 5.137 | 5.137 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 -3480.4145 -3480.4145 10.474981 102.15796 7.5779519 11388.675 11388.675 -397.68038 34899.397 -335.69086 2.5949196 1409.3776 Loop time of 9.53674e-07 on 1 procs for 0 steps with 522 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: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089 ave 6089 max 6089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143060 ave 143060 max 143060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143060 Ave neighs/atom = 274.061 Neighbor list builds = 0 Dangerous builds = 0 522 -3480.41446486949 eV 2.59491959506699 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00