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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -49.602863 0.0000000) to (20.249115 49.602863 7.0144992) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8597876 4.2986667 4.6763328 Created 601 atoms create_atoms CPU = 0.000 seconds 601 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8597876 4.2986667 4.6763328 Created 601 atoms create_atoms CPU = 0.000 seconds 601 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 = 7 34 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1196 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 = 7 34 3 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) = 4.647 | 4.647 | 4.647 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5040.0652 0 -5040.0652 18494.406 91 0 -5110.0347 0 -5110.0347 298.749 Loop time of 3.46392 on 1 procs for 91 steps with 1196 atoms 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5040.0652446595 -5110.02997106003 -5110.03466301691 Force two-norm initial, final = 94.594906 0.24755374 Force max component initial, final = 20.389469 0.044132093 Final line search alpha, max atom move = 1.0000000 0.044132093 Iterations, force evaluations = 91 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4455 | 3.4455 | 3.4455 | 0.0 | 99.47 Neigh | 0.0071625 | 0.0071625 | 0.0071625 | 0.0 | 0.21 Comm | 0.0057277 | 0.0057277 | 0.0057277 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005538 | | | 0.16 Nlocal: 1196.00 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4792.00 ave 4792 max 4792 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: 77032.0 ave 77032 max 77032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77032 Ave neighs/atom = 64.408027 Neighbor list builds = 2 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 : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.647 | 4.647 | 4.647 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91 0 -5110.0347 0 -5110.0347 298.749 14090.924 92 0 -5110.0379 0 -5110.0379 1264.2285 14083.013 Loop time of 0.0462392 on 1 procs for 1 steps with 1196 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5110.0346630169 -5110.0346630169 -5110.03785606054 Force two-norm initial, final = 14.256568 3.1938638 Force max component initial, final = 13.575088 3.0233612 Final line search alpha, max atom move = 7.3664346e-05 0.00022271393 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04587 | 0.04587 | 0.04587 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.95e-05 | 7.95e-05 | 7.95e-05 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002893 | | | 0.63 Nlocal: 1196.00 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547.00 ave 4547 max 4547 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: 76890.0 ave 76890 max 76890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76890 Ave neighs/atom = 64.289298 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 = 7 34 3 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) = 4.783 | 4.783 | 4.783 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5110.0379 0 -5110.0379 1264.2285 Loop time of 2.30013e-06 on 1 procs for 0 steps with 1196 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 1196.00 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547.00 ave 4547 max 4547 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: 76902.0 ave 76902 max 76902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76902 Ave neighs/atom = 64.299331 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) = 4.783 | 4.783 | 4.783 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 -5110.0379 -5110.0379 20.246357 99.205727 7.0115162 1264.2285 1264.2285 343.91068 3562.4012 -113.62648 2.2695225 709.68183 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1196 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 1196.00 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547.00 ave 4547 max 4547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38451.0 ave 38451 max 38451 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76902.0 ave 76902 max 76902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76902 Ave neighs/atom = 64.299331 Neighbor list builds = 0 Dangerous builds = 0 1196 -5110.03785606054 eV 2.26952247378548 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03