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 = 3.6041287 3.6041287 3.6041287 Created orthogonal box = (0.0000000 -42.648230 0.0000000) to (52.228786 42.648230 8.8282762) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9690042 5.4828804 5.8855175 Created 1687 atoms create_atoms CPU = 0.001 seconds 1687 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9690042 5.4828804 5.8855175 Created 1687 atoms create_atoms CPU = 0.001 seconds 1687 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 27 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 86 atoms, new total = 3288 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.685 | 5.685 | 5.685 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13519.62 0 -13519.62 -1055.2588 285 0 -13813.532 0 -13813.532 -32556.091 Loop time of 37.3865 on 1 procs for 285 steps with 3288 atoms 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13519.6196318682 -13813.5190210529 -13813.532256346 Force two-norm initial, final = 90.212518 0.43175153 Force max component initial, final = 10.073108 0.11858109 Final line search alpha, max atom move = 1.0000000 0.11858109 Iterations, force evaluations = 285 529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.224 | 37.224 | 37.224 | 0.0 | 99.57 Neigh | 0.07645 | 0.07645 | 0.07645 | 0.0 | 0.20 Comm | 0.049207 | 0.049207 | 0.049207 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03691 | | | 0.10 Nlocal: 3288.00 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8399.00 ave 8399 max 8399 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: 302720.0 ave 302720 max 302720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302720 Ave neighs/atom = 92.068127 Neighbor list builds = 5 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 : 285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.076 | 6.076 | 6.076 Mbytes Step Temp E_pair E_mol TotEng Press Volume 285 0 -13813.532 0 -13813.532 -32556.091 39329.357 302 0 -13824.564 0 -13824.564 -3063.6926 38607.926 Loop time of 1.47321 on 1 procs for 17 steps with 3288 atoms 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13813.532256346 -13824.5527449104 -13824.5635904516 Force two-norm initial, final = 1342.0143 7.4735781 Force max component initial, final = 1240.8953 6.5515787 Final line search alpha, max atom move = 3.2635422e-05 0.00021381354 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4673 | 1.4673 | 1.4673 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009742 | 0.0009742 | 0.0009742 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004968 | | | 0.34 Nlocal: 3288.00 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8397.00 ave 8397 max 8397 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: 302666.0 ave 302666 max 302666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302666 Ave neighs/atom = 92.051703 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.214 | 6.214 | 6.214 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13824.564 0 -13824.564 -3063.6926 Loop time of 2.20002e-06 on 1 procs for 0 steps with 3288 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: 3288.00 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8455.00 ave 8455 max 8455 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: 307910.0 ave 307910 max 307910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307910 Ave neighs/atom = 93.646594 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) = 6.214 | 6.214 | 6.214 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 -13824.564 -13824.564 51.379144 85.296459 8.8096492 -3063.6926 -3063.6926 -267.45873 -8793.283 -130.33597 2.3537968 12193.265 Loop time of 2.80002e-06 on 1 procs for 0 steps with 3288 atoms 142.9% 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 | | 2.8e-06 | | |100.00 Nlocal: 3288.00 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8455.00 ave 8455 max 8455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153955.0 ave 153955 max 153955 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307910.0 ave 307910 max 307910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307910 Ave neighs/atom = 93.646594 Neighbor list builds = 0 Dangerous builds = 0 3288 -13824.5635904516 eV 2.35379680567071 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:39