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 = 3.6284422 3.6284422 3.6284422 Created orthogonal box = (0.0000000 -49.882833 0.0000000) to (13.576387 49.882833 8.8878319) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8184518 5.5425370 5.9252213 Created 503 atoms using lattice units in orthogonal box = (0.0000000 -49.882833 0.0000000) to (13.576387 49.882833 8.8878319) create_atoms CPU = 0.001 seconds 503 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8184518 5.5425370 5.9252213 Created 507 atoms using lattice units in orthogonal box = (0.0000000 -49.882833 0.0000000) to (13.576387 49.882833 8.8878319) create_atoms CPU = 0.001 seconds 507 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 4 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 7.549891651270771 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1010 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_681088298208_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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 4 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 5.022 | 5.022 | 5.022 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3868.4393 0 -3868.4393 94955.112 415 0 -4278.9015 0 -4278.9015 -22411.446 Loop time of 6.48302 on 1 procs for 415 steps with 1010 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3868.43929408544 -4278.89749248724 -4278.90149613581 Force two-norm initial, final = 753.14723 0.19965916 Force max component initial, final = 289.42577 0.038786772 Final line search alpha, max atom move = 1.0000000 0.038786772 Iterations, force evaluations = 415 791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2683 | 6.2683 | 6.2683 | 0.0 | 96.69 Neigh | 0.13307 | 0.13307 | 0.13307 | 0.0 | 2.05 Comm | 0.041995 | 0.041995 | 0.041995 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03967 | | | 0.61 Nlocal: 1010.00 ave 1010 max 1010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5597.00 ave 5597 max 5597 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: 150836.0 ave 150836 max 150836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150836 Ave neighs/atom = 149.34257 Neighbor list builds = 12 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 4 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.023 | 5.023 | 5.023 Mbytes Step Temp E_pair E_mol TotEng Press Volume 415 0 -4278.9015 0 -4278.9015 -22411.446 12038.189 465 0 -4301.2706 0 -4301.2706 15.736121 11903.725 Loop time of 0.463351 on 1 procs for 50 steps with 1010 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 = -4278.90149613578 -4301.26652383202 -4301.27062798717 Force two-norm initial, final = 740.48778 11.372151 Force max component initial, final = 555.29813 8.4510048 Final line search alpha, max atom move = 0.0051251429 0.043312608 Iterations, force evaluations = 50 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41266 | 0.41266 | 0.41266 | 0.0 | 89.06 Neigh | 0.033343 | 0.033343 | 0.033343 | 0.0 | 7.20 Comm | 0.0029097 | 0.0029097 | 0.0029097 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01444 | | | 3.12 Nlocal: 1010.00 ave 1010 max 1010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5538.00 ave 5538 max 5538 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: 157942.0 ave 157942 max 157942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157942 Ave neighs/atom = 156.37822 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 4 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 5.160 | 5.160 | 5.160 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4301.2706 0 -4301.2706 15.736121 Loop time of 1.661e-06 on 1 procs for 0 steps with 1010 atoms 180.6% 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 | | 1.661e-06 | | |100.00 Nlocal: 1010.00 ave 1010 max 1010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5509.00 ave 5509 max 5509 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: 158054.0 ave 158054 max 158054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158054 Ave neighs/atom = 156.48911 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 4 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 5.160 | 5.160 | 5.160 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 -4301.2706 -4301.2706 13.310462 96.181579 9.2981774 15.736121 15.736121 965.69086 -1096.5959 178.11343 2.2788152 1011.9512 Loop time of 1.901e-06 on 1 procs for 0 steps with 1010 atoms 210.4% 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 | | 1.901e-06 | | |100.00 Nlocal: 1010.00 ave 1010 max 1010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5509.00 ave 5509 max 5509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79027.0 ave 79027 max 79027 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158054.0 ave 158054 max 158054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158054 Ave neighs/atom = 156.48911 Neighbor list builds = 0 Dangerous builds = 0 1010 -4301.27062798718 eV 2.27881516801385 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07