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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -43.8327 0) to (35.7863 43.8327 8.85481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.11232 5.06867 5.9032 Created 1184 atoms create_atoms CPU = 0.000499964 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.11232 5.06867 5.9032 Created 1184 atoms create_atoms CPU = 0.000357866 secs 1184 atoms in group lower Displacing atoms ... 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 10 23 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 7.71575 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2320 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 10 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 6.431 | 6.431 | 6.431 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8133.6114 0 -8133.6114 167.95898 46 0 -8179.7921 0 -8179.7921 -6741.8733 Loop time of 0.587663 on 1 procs for 46 steps with 2320 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8133.61137604 -8179.78457119 -8179.7921262 Force two-norm initial, final = 48.0161 0.272294 Force max component initial, final = 7.28573 0.0207443 Final line search alpha, max atom move = 1 0.0207443 Iterations, force evaluations = 46 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56852 | 0.56852 | 0.56852 | 0.0 | 96.74 Neigh | 0.011106 | 0.011106 | 0.011106 | 0.0 | 1.89 Comm | 0.0041058 | 0.0041058 | 0.0041058 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003927 | | | 0.67 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8411 ave 8411 max 8411 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: 393120 ave 393120 max 393120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 393120 Ave neighs/atom = 169.448 Neighbor list builds = 1 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) = 6.431 | 6.431 | 6.431 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -8179.7921 0 -8179.7921 -6741.8733 27779.427 50 0 -8180.0856 0 -8180.0856 -434.39558 27653.208 Loop time of 0.0412509 on 1 procs for 4 steps with 2320 atoms 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8179.7921262 -8180.0854337 -8180.08564343 Force two-norm initial, final = 174.526 0.351121 Force max component initial, final = 134.354 0.0842642 Final line search alpha, max atom move = 0.000465088 3.91903e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039976 | 0.039976 | 0.039976 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000982 | | | 2.38 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8383 ave 8383 max 8383 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: 396176 ave 396176 max 396176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396176 Ave neighs/atom = 170.766 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 10 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 6.569 | 6.569 | 6.569 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8180.0856 0 -8180.0856 -434.39558 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8388 ave 8388 max 8388 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: 397264 ave 397264 max 397264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397264 Ave neighs/atom = 171.234 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) = 6.569 | 6.569 | 6.569 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 -8180.0856 -8180.0856 35.718194 87.665328 8.8313717 -434.39558 -434.39558 -4.8728265 -1299.7884 1.4745477 2.3298871 1365.6552 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 198632 ave 198632 max 198632 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 397264 ave 397264 max 397264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397264 Ave neighs/atom = 171.234 Neighbor list builds = 0 Dangerous builds = 0 2320 -8180.08564342533 eV 2.32988707463933 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00