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 = 3.6584048 3.6584048 3.6584048 Created orthogonal box = (0.0000000 -63.365430 0.0000000) to (25.868829 63.365430 8.9612251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2085189 5.4916706 5.9741501 Created 1193 atoms using lattice units in orthogonal box = (0.0000000 -63.365430 0.0000000) to (25.868829 63.365430 8.9612251) create_atoms CPU = 0.002 seconds 1193 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2085189 5.4916706 5.9741501 Created 1201 atoms using lattice units in orthogonal box = (0.0000000 -63.365430 0.0000000) to (25.868829 63.365430 8.9612251) create_atoms CPU = 0.002 seconds 1201 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 35 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 2385 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_249706810527_005#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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 35 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.048 | 6.048 | 6.048 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8795.0547 0 -8795.0547 48173.173 1273 0 -9410.6824 0 -9410.6824 -68942.281 Loop time of 43.4802 on 1 procs for 1273 steps with 2385 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8795.0546670883 -9410.67439786634 -9410.6824333358 Force two-norm initial, final = 751.51404 0.25196126 Force max component initial, final = 129.49910 0.025072533 Final line search alpha, max atom move = 0.61384272 0.015390592 Iterations, force evaluations = 1273 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.305 | 42.305 | 42.305 | 0.0 | 97.30 Neigh | 0.64551 | 0.64551 | 0.64551 | 0.0 | 1.48 Comm | 0.23642 | 0.23642 | 0.23642 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2932 | | | 0.67 Nlocal: 2385.00 ave 2385 max 2385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474.00 ave 8474 max 8474 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: 321184.0 ave 321184 max 321184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321184 Ave neighs/atom = 134.66834 Neighbor list builds = 28 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 35 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 1273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.046 | 6.046 | 6.046 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1273 0 -9410.6824 0 -9410.6824 -68942.281 29378.291 1325 0 -9487.1727 0 -9487.1727 -11.637642 27994.798 Loop time of 1.03269 on 1 procs for 52 steps with 2385 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 = -9410.6824333358 -9487.16787374589 -9487.17265813315 Force two-norm initial, final = 2641.9863 6.6446356 Force max component initial, final = 2050.8733 2.0794733 Final line search alpha, max atom move = 9.3223362e-05 0.00019385549 Iterations, force evaluations = 52 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93011 | 0.93011 | 0.93011 | 0.0 | 90.07 Neigh | 0.067956 | 0.067956 | 0.067956 | 0.0 | 6.58 Comm | 0.0051049 | 0.0051049 | 0.0051049 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02952 | | | 2.86 Nlocal: 2385.00 ave 2385 max 2385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8727.00 ave 8727 max 8727 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: 336694.0 ave 336694 max 336694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336694 Ave neighs/atom = 141.17149 Neighbor list builds = 3 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.186 | 6.186 | 6.186 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9487.1727 0 -9487.1727 -11.637642 Loop time of 2.471e-06 on 1 procs for 0 steps with 2385 atoms 161.9% 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 | | 2.471e-06 | | |100.00 Nlocal: 2385.00 ave 2385 max 2385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8793.00 ave 8793 max 8793 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: 329684.0 ave 329684 max 329684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329684 Ave neighs/atom = 138.23229 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.186 | 6.186 | 6.186 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 -9487.1727 -9487.1727 26.606979 123.45254 8.5227887 -11.637642 -11.637642 -122.4067 -2.7211602 90.214929 2.1781388 3476.4043 Loop time of 3.091e-06 on 1 procs for 0 steps with 2385 atoms 258.8% 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 | | 3.091e-06 | | |100.00 Nlocal: 2385.00 ave 2385 max 2385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8793.00 ave 8793 max 8793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164842.0 ave 164842 max 164842 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 329684.0 ave 329684 max 329684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329684 Ave neighs/atom = 138.23229 Neighbor list builds = 0 Dangerous builds = 0 2385 -9487.17265813316 eV 2.17813883011381 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:45