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 = 4.2107 4.2107 4.2107 Created orthogonal box = (0 -62.3169 0) to (50.8781 62.3169 10.3141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.27264 5.97519 6.87604 Created 1759 atoms create_atoms CPU = 0.000516891 secs 1759 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.27264 5.97519 6.87604 Created 1759 atoms create_atoms CPU = 0.000369787 secs 1759 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 ghost atom cutoff = 9 binsize = 4.5, bins = 12 28 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 55 atoms, new total = 3463 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 ghost atom cutoff = 9 binsize = 4.5, bins = 12 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.416 | 7.416 | 7.416 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12852.973 0 -12852.973 1093.0409 46 0 -12891.172 0 -12891.172 -2312.0021 Loop time of 1.47834 on 1 procs for 46 steps with 3463 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12852.9726988 -12891.1602019 -12891.1721398 Force two-norm initial, final = 39.5395 0.223558 Force max component initial, final = 4.64116 0.0523179 Final line search alpha, max atom move = 1 0.0523179 Iterations, force evaluations = 46 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.441 | 1.441 | 1.441 | 0.0 | 97.47 Neigh | 0.023764 | 0.023764 | 0.023764 | 0.0 | 1.61 Comm | 0.0078964 | 0.0078964 | 0.0078964 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00569 | | | 0.38 Nlocal: 3463 ave 3463 max 3463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11291 ave 11291 max 11291 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: 593994 ave 593994 max 593994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593994 Ave neighs/atom = 171.526 Neighbor list builds = 2 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.416 | 7.416 | 7.416 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -12891.172 0 -12891.172 -2312.0021 65402.816 50 0 -12891.396 0 -12891.396 -354.36353 65072.365 Loop time of 0.143631 on 1 procs for 4 steps with 3463 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12891.1721398 -12891.3954538 -12891.3957369 Force two-norm initial, final = 123.917 0.253274 Force max component initial, final = 91.2303 0.058385 Final line search alpha, max atom move = 0.000614778 3.58938e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14145 | 0.14145 | 0.14145 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001719 | | | 1.20 Nlocal: 3463 ave 3463 max 3463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11268 ave 11268 max 11268 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: 593928 ave 593928 max 593928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593928 Ave neighs/atom = 171.507 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 ghost atom cutoff = 9 binsize = 4.5, bins = 12 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.554 | 7.554 | 7.554 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12891.396 0 -12891.396 -354.36353 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3463 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: 3463 ave 3463 max 3463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11299 ave 11299 max 11299 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: 595510 ave 595510 max 595510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595510 Ave neighs/atom = 171.964 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) = 7.554 | 7.554 | 7.554 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 -12891.396 -12891.396 50.732179 124.63377 10.291468 -354.36353 -354.36353 -0.27718796 -1061.8011 -1.0122772 2.6716494 2937.7934 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3463 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: 3463 ave 3463 max 3463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11299 ave 11299 max 11299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 297755 ave 297755 max 297755 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 595510 ave 595510 max 595510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595510 Ave neighs/atom = 171.964 Neighbor list builds = 0 Dangerous builds = 0 3463 -12891.3957368717 eV 2.67164942751797 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01