LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.51847 3.51847 3.51847 Created orthogonal box = (0 -56.7372 0) to (28.3668 56.7372 3.51847) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.92772 3.92772 3.51847 Created 521 atoms create_atoms CPU = 0.000390053 secs 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.92772 3.92772 3.51847 Created 521 atoms create_atoms CPU = 0.000245094 secs 521 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 29 1 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 1035 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.445 | 5.445 | 5.445 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4452.7766 0 -4452.7766 12294.05 26 0 -4483.8421 0 -4483.8421 -4636.6781 Loop time of 0.224833 on 1 procs for 26 steps with 1035 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4452.77657597 -4483.83952902 -4483.84210345 Force two-norm initial, final = 41.7352 0.156948 Force max component initial, final = 12.6945 0.0168273 Final line search alpha, max atom move = 1 0.0168273 Iterations, force evaluations = 26 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22073 | 0.22073 | 0.22073 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028389 | 0.0028389 | 0.0028389 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001266 | | | 0.56 Nlocal: 1035 ave 1035 max 1035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10017 ave 10017 max 10017 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: 205926 ave 205926 max 205926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205926 Ave neighs/atom = 198.962 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.445 | 5.445 | 5.445 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -4483.8421 0 -4483.8421 -4636.6781 11325.661 28 0 -4483.8651 0 -4483.8651 -1401.4395 11306.51 Loop time of 0.0280368 on 1 procs for 2 steps with 1035 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4483.84210345 -4483.86403991 -4483.86513931 Force two-norm initial, final = 35.7704 0.185856 Force max component initial, final = 28.7545 0.0339381 Final line search alpha, max atom move = 0.000333346 1.13131e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026963 | 0.026963 | 0.026963 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007877 | | | 2.81 Nlocal: 1035 ave 1035 max 1035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10017 ave 10017 max 10017 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: 205386 ave 205386 max 205386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205386 Ave neighs/atom = 198.441 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.583 | 5.583 | 5.583 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4483.8651 0 -4483.8651 -1401.4395 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1035 atoms 314.6% 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: 1035 ave 1035 max 1035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10017 ave 10017 max 10017 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: 205428 ave 205428 max 205428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205428 Ave neighs/atom = 198.481 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) = 5.583 | 5.583 | 5.583 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 -4483.8651 -4483.8651 28.35737 113.47443 3.5136992 -1401.4395 -1401.4395 2.6760624 -4211.7971 4.8026286 2.1526065 209.23666 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1035 atoms 209.7% 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: 1035 ave 1035 max 1035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10017 ave 10017 max 10017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102714 ave 102714 max 102714 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205428 ave 205428 max 205428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205428 Ave neighs/atom = 198.481 Neighbor list builds = 0 Dangerous builds = 0 1035 -4483.86513930821 eV 2.15260652857923 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00