LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -29.797261 0.0000000) to (7.0226061 29.797261 4.0545035) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6817374 4.9657324 4.0545035 Created 74 atoms using lattice units in orthogonal box = (0.0000000 -29.797261 0.0000000) to (7.0226061 29.797261 4.0545035) create_atoms CPU = 0.002 seconds 74 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6817374 4.9657324 4.0545035 Created 74 atoms using lattice units in orthogonal box = (0.0000000 -29.797261 0.0000000) to (7.0226061 29.797261 4.0545035) create_atoms CPU = 0.001 seconds 74 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 16 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 147 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_715003088863_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.415 | 4.415 | 4.415 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -527.32376 0 -527.32376 130708.59 190 0 -592.09796 0 -592.09796 -50783.242 Loop time of 1.27459 on 1 procs for 190 steps with 147 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.323755837675 -592.097460010731 -592.097963027178 Force two-norm initial, final = 137.72949 0.067281808 Force max component initial, final = 30.855042 0.018902184 Final line search alpha, max atom move = 1.0000000 0.018902184 Iterations, force evaluations = 190 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.223 | 1.223 | 1.223 | 0.0 | 95.95 Neigh | 0.0071214 | 0.0071214 | 0.0071214 | 0.0 | 0.56 Comm | 0.026275 | 0.026275 | 0.026275 | 0.0 | 2.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01821 | | | 1.43 Nlocal: 147.000 ave 147 max 147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2738.00 ave 2738 max 2738 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: 23362.0 ave 23362 max 23362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23362 Ave neighs/atom = 158.92517 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.414 | 4.414 | 4.414 Mbytes Step Temp E_pair E_mol TotEng Press Volume 190 0 -592.09796 0 -592.09796 -50783.242 1696.8457 266 0 -594.08621 0 -594.08621 -3515.4629 1619.8465 Loop time of 0.3005 on 1 procs for 76 steps with 147 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -592.097963027178 -594.085661476389 -594.086206562835 Force two-norm initial, final = 101.45498 1.4638563 Force max component initial, final = 90.755014 1.0762495 Final line search alpha, max atom move = 0.0017459638 0.0018790926 Iterations, force evaluations = 76 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27843 | 0.27843 | 0.27843 | 0.0 | 92.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052696 | 0.0052696 | 0.0052696 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0168 | | | 5.59 Nlocal: 147.000 ave 147 max 147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2733.00 ave 2733 max 2733 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: 23254.0 ave 23254 max 23254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23254 Ave neighs/atom = 158.19048 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.553 | 4.553 | 4.553 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -594.08621 0 -594.08621 -3515.4629 Loop time of 6.445e-06 on 1 procs for 0 steps with 147 atoms 186.2% 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 | | 6.445e-06 | | |100.00 Nlocal: 147.000 ave 147 max 147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2838.00 ave 2838 max 2838 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: 23808.0 ave 23808 max 23808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23808 Ave neighs/atom = 161.95918 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.553 | 4.553 | 4.553 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 -594.08621 -594.08621 6.7664053 59.594523 4.017071 -3515.4629 -3515.4629 -1025.6735 -8949.5586 -571.15665 2.230569 618.90545 Loop time of 6.375e-06 on 1 procs for 0 steps with 147 atoms 282.4% 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 | | 6.375e-06 | | |100.00 Nlocal: 147.000 ave 147 max 147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2838.00 ave 2838 max 2838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11904.0 ave 11904 max 11904 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23808.0 ave 23808 max 23808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23808 Ave neighs/atom = 161.95918 Neighbor list builds = 0 Dangerous builds = 0 147 -594.086206562835 eV 2.23056896267166 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02