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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -42.730705 0.0000000) to (52.329789 42.730705 8.8453488) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9805474 5.4934835 5.8968992 Created 1695 atoms create_atoms CPU = 0.001 seconds 1695 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9805474 5.4934835 5.8968992 Created 1695 atoms create_atoms CPU = 0.001 seconds 1695 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 26 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 84 atoms, new total = 3306 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.533 | 6.533 | 6.533 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13928.299 0 -13928.299 -8654.5173 176 0 -13988.934 0 -13988.934 -21400.182 Loop time of 33.6528 on 1 procs for 176 steps with 3306 atoms 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13928.2986095668 -13988.9216717034 -13988.9341224482 Force two-norm initial, final = 9.3261993 0.34819299 Force max component initial, final = 1.0389680 0.062369104 Final line search alpha, max atom move = 0.98524889 0.061449091 Iterations, force evaluations = 176 335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.561 | 33.561 | 33.561 | 0.0 | 99.73 Neigh | 0.049928 | 0.049928 | 0.049928 | 0.0 | 0.15 Comm | 0.019264 | 0.019264 | 0.019264 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02253 | | | 0.07 Nlocal: 3306.00 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8969.00 ave 8969 max 8969 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: 376588.0 ave 376588 max 376588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376588 Ave neighs/atom = 113.91047 Neighbor list builds = 4 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 : 176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.533 | 6.533 | 6.533 Mbytes Step Temp E_pair E_mol TotEng Press Volume 176 0 -13988.934 0 -13988.934 -21400.182 39557.971 194 0 -13997.104 0 -13997.104 -1592.648 39079.018 Loop time of 2.11923 on 1 procs for 18 steps with 3306 atoms 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13988.9341224482 -13997.0922528375 -13997.1035196689 Force two-norm initial, final = 983.72779 1.0895905 Force max component initial, final = 969.25409 0.31004341 Final line search alpha, max atom move = 4.7996013e-05 1.4880848e-05 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1131 | 2.1131 | 2.1131 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005149 | | | 0.24 Nlocal: 3306.00 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8953.00 ave 8953 max 8953 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: 375434.0 ave 375434 max 375434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375434 Ave neighs/atom = 113.56140 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.288 | 6.288 | 6.288 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13997.104 0 -13997.104 -1592.648 Loop time of 2.20002e-06 on 1 procs for 0 steps with 3306 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: 3306.00 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8971.00 ave 8971 max 8971 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: 383936.0 ave 383936 max 383936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383936 Ave neighs/atom = 116.13309 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) = 6.288 | 6.288 | 6.288 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 -13997.104 -13997.104 51.417701 85.461411 8.8932589 -1592.648 -1592.648 12.489725 -4798.7833 8.3495885 2.3852658 6500.0048 Loop time of 2.50002e-06 on 1 procs for 0 steps with 3306 atoms 160.0% 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: 3306.00 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8971.00 ave 8971 max 8971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191968.0 ave 191968 max 191968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383936.0 ave 383936 max 383936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383936 Ave neighs/atom = 116.13309 Neighbor list builds = 0 Dangerous builds = 0 3306 -13997.1035196689 eV 2.38526579013739 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:36