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 = 2.86 2.86 2.86 Created orthogonal box = (0 -35.2633 0) to (12.4665 35.2633 4.04465) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5929 3.71163 4.04465 Created 154 atoms create_atoms CPU = 0.000205994 secs 154 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5929 3.71163 4.04465 Created 154 atoms create_atoms CPU = 7.20024e-05 secs 154 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 26 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 = 300 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 26 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) = 4.418 | 4.418 | 4.418 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -440.57586 0 -440.57586 10203.398 48 0 -453.77693 0 -453.77693 -7995.8985 Loop time of 0.0205388 on 1 procs for 48 steps with 300 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -440.575857479 -453.776591514 -453.776930858 Force two-norm initial, final = 33.8328 0.0729408 Force max component initial, final = 13.197 0.022802 Final line search alpha, max atom move = 1 0.022802 Iterations, force evaluations = 48 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01863 | 0.01863 | 0.01863 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007205 | | | 3.51 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2272 ave 2272 max 2272 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: 17180 ave 17180 max 17180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17180 Ave neighs/atom = 57.2667 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.418 | 4.418 | 4.418 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -453.77693 0 -453.77693 -7995.8985 3556.1235 53 0 -453.83381 0 -453.83381 -609.31538 3535.4659 Loop time of 0.00226402 on 1 procs for 5 steps with 300 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 = -453.776930858 -453.833765915 -453.833806915 Force two-norm initial, final = 26.8156 0.110814 Force max component initial, final = 21.6138 0.0372147 Final line search alpha, max atom move = 0.00192555 7.16589e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 80.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 4.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003333 | | | 14.72 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2292 ave 2292 max 2292 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: 17312 ave 17312 max 17312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17312 Ave neighs/atom = 57.7067 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 26 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) = 4.556 | 4.556 | 4.556 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -453.83381 0 -453.83381 -609.31538 Loop time of 9.53674e-07 on 1 procs for 0 steps with 300 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: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2296 ave 2296 max 2296 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: 17312 ave 17312 max 17312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17312 Ave neighs/atom = 57.7067 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) = 4.556 | 4.556 | 4.556 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 -453.83381 -453.83381 12.439639 70.526612 4.029822 -609.31538 -609.31538 -9.3519901 -1821.7578 3.163673 2.3115452 217.31562 Loop time of 9.53674e-07 on 1 procs for 0 steps with 300 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: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2296 ave 2296 max 2296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8656 ave 8656 max 8656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17312 ave 17312 max 17312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17312 Ave neighs/atom = 57.7067 Neighbor list builds = 0 Dangerous builds = 0 300 -453.833806915287 eV 2.31154515151103 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00