LAMMPS (24 Jan 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 = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -37.1675 0) to (45.5169 37.1675 7.69376) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.20193 4.77828 5.12917 Created 841 atoms create_atoms CPU = 0.00131416 secs 841 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.20193 4.77828 5.12917 Created 841 atoms create_atoms CPU = 0.00105119 secs 841 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 8 13 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 19 atoms, new total = 1663 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 8 13 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 7.18 | 7.18 | 7.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10645.881 0 -10645.881 55218.013 465 0 -11208.152 0 -11208.152 -17144.261 Loop time of 21.0764 on 1 procs for 465 steps with 1663 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 = -10645.8805261 -11208.1410617 -11208.1517426 Force two-norm initial, final = 469.32 0.619004 Force max component initial, final = 71.1856 0.110124 Final line search alpha, max atom move = 0.530155 0.0583828 Iterations, force evaluations = 465 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.561 | 20.561 | 20.561 | 0.0 | 97.56 Neigh | 0.37355 | 0.37355 | 0.37355 | 0.0 | 1.77 Comm | 0.089967 | 0.089967 | 0.089967 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05154 | | | 0.24 Nlocal: 1663 ave 1663 max 1663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11445 ave 11445 max 11445 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: 676554 ave 676554 max 676554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676554 Ave neighs/atom = 406.827 Neighbor list builds = 16 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.18 | 7.18 | 7.18 Mbytes Step Temp E_pair E_mol TotEng Press Volume 465 0 -11208.152 0 -11208.152 -17144.261 26031.81 484 0 -11222.542 0 -11222.542 -39.773565 25858.616 Loop time of 0.443121 on 1 procs for 19 steps with 1663 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 = -11208.1517426 -11222.5336566 -11222.5419203 Force two-norm initial, final = 1369.9 42.7438 Force max component initial, final = 1200.54 31.6179 Final line search alpha, max atom move = 0.00149345 0.0472199 Iterations, force evaluations = 19 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43531 | 0.43531 | 0.43531 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017543 | 0.0017543 | 0.0017543 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006061 | | | 1.37 Nlocal: 1663 ave 1663 max 1663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11441 ave 11441 max 11441 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: 676814 ave 676814 max 676814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676814 Ave neighs/atom = 406.984 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 8 13 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 7.319 | 7.319 | 7.319 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11222.542 0 -11222.542 -39.773565 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1663 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 1663 ave 1663 max 1663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11554 ave 11554 max 11554 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: 680858 ave 680858 max 680858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680858 Ave neighs/atom = 409.416 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) = 7.319 | 7.319 | 7.319 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 -11222.542 -11222.542 46.029326 74.335028 7.5574823 -39.773565 -39.773565 1762.5744 -3806.2129 1924.3178 2.5241931 6225.7652 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1663 atoms 139.8% 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: 1663 ave 1663 max 1663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11554 ave 11554 max 11554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340429 ave 340429 max 340429 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680858 ave 680858 max 680858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680858 Ave neighs/atom = 409.416 Neighbor list builds = 0 Dangerous builds = 0 1663 -11222.5419203427 eV 2.52419310986802 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21