LAMMPS (24 Dec 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 = 4.0419339 4.0419339 4.0419339 Created orthogonal box = (0.0000000 -74.533620 0.0000000) to (37.264789 74.533620 4.0419339) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6993207 5.6993207 4.0419339 Created 682 atoms create_atoms CPU = 0.000 seconds 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6993207 5.6993207 4.0419339 Created 682 atoms create_atoms CPU = 0.000 seconds 682 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 50 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1348 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 50 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.653 | 4.653 | 4.653 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4525.0482 0 -4525.0482 -324.20613 33 0 -4536.3752 0 -4536.3752 -4530.1986 Loop time of 0.699849 on 1 procs for 33 steps with 1348 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 = -4525.04824263305 -4536.37197550814 -4536.37524156202 Force two-norm initial, final = 11.590516 0.45132440 Force max component initial, final = 3.7714337 0.053427611 Final line search alpha, max atom move = 0.090712906 0.0048465738 Iterations, force evaluations = 33 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6931 | 0.6931 | 0.6931 | 0.0 | 99.04 Neigh | 0.0019621 | 0.0019621 | 0.0019621 | 0.0 | 0.28 Comm | 0.0026313 | 0.0026313 | 0.0026313 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002159 | | | 0.31 Nlocal: 1348.00 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5357.00 ave 5357 max 5357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72616.0 ave 72616 max 72616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72616 Ave neighs/atom = 53.869436 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.653 | 4.653 | 4.653 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -4536.3752 0 -4536.3752 -4530.1986 22452.778 40 0 -4536.6186 0 -4536.6186 -765.65399 22331.248 Loop time of 0.0962691 on 1 procs for 7 steps with 1348 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 = -4536.37524156202 -4536.61468195982 -4536.6185958485 Force two-norm initial, final = 84.115499 1.4516244 Force max component initial, final = 77.758919 1.0911497 Final line search alpha, max atom move = 0.00015745274 0.00017180451 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094766 | 0.094766 | 0.094766 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002833 | 0.0002833 | 0.0002833 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00122 | | | 1.27 Nlocal: 1348.00 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5357.00 ave 5357 max 5357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72620.0 ave 72620 max 72620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72620 Ave neighs/atom = 53.872404 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 50 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.791 | 4.791 | 4.791 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4536.6186 0 -4536.6186 -765.65399 Loop time of 2.1999e-06 on 1 procs for 0 steps with 1348 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 1348.00 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5357.00 ave 5357 max 5357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72644.0 ave 72644 max 72644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72644 Ave neighs/atom = 53.890208 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) = 4.791 | 4.791 | 4.791 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 -4536.6186 -4536.6186 37.320989 149.06724 4.0140025 -765.65399 -765.65399 78.403631 -2426.9714 51.605767 2.5729866 177.4733 Loop time of 2.4999e-06 on 1 procs for 0 steps with 1348 atoms 200.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 1348.00 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5357.00 ave 5357 max 5357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36322.0 ave 36322 max 36322 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72644.0 ave 72644 max 72644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72644 Ave neighs/atom = 53.890208 Neighbor list builds = 0 Dangerous builds = 0 1348 -4536.6185958485 eV 2.57298661411898 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00