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 = 3.70049 3.70049 3.70049 Created orthogonal box = (0 -47.1032 0) to (11.1015 47.1032 5.23328) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.16748 5.23328 5.23328 Created 218 atoms create_atoms CPU = 0.000277996 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.16748 5.23328 5.23328 Created 218 atoms create_atoms CPU = 0.000145912 secs 218 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 5 35 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 428 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 5 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.461 | 4.461 | 4.461 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -628.91168 0 -628.91168 5034.7542 50 0 -639.30479 0 -639.30479 -5361.8742 Loop time of 0.0279322 on 1 procs for 50 steps with 428 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 = -628.911682176 -639.304179379 -639.304792912 Force two-norm initial, final = 19.2067 0.0736821 Force max component initial, final = 6.77799 0.0203819 Final line search alpha, max atom move = 1 0.0203819 Iterations, force evaluations = 50 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025666 | 0.025666 | 0.025666 | 0.0 | 91.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012734 | 0.0012734 | 0.0012734 | 0.0 | 4.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009925 | | | 3.55 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2350 ave 2350 max 2350 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: 22860 ave 22860 max 22860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22860 Ave neighs/atom = 53.4112 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -639.30479 0 -639.30479 -5361.8742 5473.1097 53 0 -639.31767 0 -639.31767 -2796.2423 5460.128 Loop time of 0.00214291 on 1 procs for 3 steps with 428 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -639.304792912 -639.317648269 -639.317666923 Force two-norm initial, final = 14.8083 0.0820855 Force max component initial, final = 12.2429 0.0244821 Final line search alpha, max atom move = 0.00264003 6.46333e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017641 | 0.0017641 | 0.0017641 | 0.0 | 82.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 3.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002937 | | | 13.71 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2428 ave 2428 max 2428 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: 22976 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 53.6822 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 5 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.599 | 4.599 | 4.599 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -639.31767 0 -639.31767 -2796.2423 Loop time of 9.53674e-07 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2428 ave 2428 max 2428 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: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 53.6916 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) = 4.599 | 4.599 | 4.599 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 -639.31767 -639.31767 11.084582 94.206394 5.2288131 -2796.2423 -2796.2423 1.4467966 -8385.7789 -4.3949583 2.3827041 83.877516 Loop time of 2.14577e-06 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2428 ave 2428 max 2428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11490 ave 11490 max 11490 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22980 ave 22980 max 22980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22980 Ave neighs/atom = 53.6916 Neighbor list builds = 0 Dangerous builds = 0 428 -639.317666923073 eV 2.38270405186164 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00