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 = 3.6056636 3.6056636 3.6056636 Created orthogonal box = (0.0000000 -47.150169 0.0000000) to (22.226803 47.150169 5.0991783) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6793270 5.7903717 5.0991783 Created 455 atoms using lattice units in orthogonal box = (0.0000000 -47.150169 0.0000000) to (22.226803 47.150169 5.0991783) create_atoms CPU = 0.001 seconds 455 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6793270 5.7903717 5.0991783 Created 463 atoms using lattice units in orthogonal box = (0.0000000 -47.150169 0.0000000) to (22.226803 47.150169 5.0991783) create_atoms CPU = 0.001 seconds 463 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 6 25 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 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 918 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_960699513424_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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 6 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 5.001 | 5.001 | 5.001 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 207879.32 0 207879.32 1.1505269e+08 711 0 -3891.2979 0 -3891.2979 25852.144 Loop time of 9.79056 on 1 procs for 711 steps with 918 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 = 207879.322116239 -3891.2942090934 -3891.29785435439 Force two-norm initial, final = 707603.91 0.27867020 Force max component initial, final = 90517.692 0.065846662 Final line search alpha, max atom move = 1.0000000 0.065846662 Iterations, force evaluations = 711 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4541 | 9.4541 | 9.4541 | 0.0 | 96.56 Neigh | 0.21322 | 0.21322 | 0.21322 | 0.0 | 2.18 Comm | 0.070509 | 0.070509 | 0.070509 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0527 | | | 0.54 Nlocal: 918.000 ave 918 max 918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6371.00 ave 6371 max 6371 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: 152064.0 ave 152064 max 152064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152064 Ave neighs/atom = 165.64706 Neighbor list builds = 24 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 6 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.002 | 5.002 | 5.002 Mbytes Step Temp E_pair E_mol TotEng Press Volume 711 0 -3891.2979 0 -3891.2979 25852.144 10687.853 742 0 -3903.2713 0 -3903.2713 4.882781 10813.86 Loop time of 0.251141 on 1 procs for 31 steps with 918 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 = -3891.29785435438 -3903.27075881425 -3903.27127235924 Force two-norm initial, final = 614.77899 2.0842437 Force max component initial, final = 461.33223 0.98272758 Final line search alpha, max atom move = 0.00047384013 0.00046565577 Iterations, force evaluations = 31 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23318 | 0.23318 | 0.23318 | 0.0 | 92.85 Neigh | 0.0087114 | 0.0087114 | 0.0087114 | 0.0 | 3.47 Comm | 0.0017172 | 0.0017172 | 0.0017172 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007534 | | | 3.00 Nlocal: 918.000 ave 918 max 918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6326.00 ave 6326 max 6326 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: 151974.0 ave 151974 max 151974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151974 Ave neighs/atom = 165.54902 Neighbor list builds = 1 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 6 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 5.139 | 5.139 | 5.139 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3903.2713 0 -3903.2713 4.882781 Loop time of 1.784e-06 on 1 procs for 0 steps with 918 atoms 112.1% 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 | | 1.784e-06 | | |100.00 Nlocal: 918.000 ave 918 max 918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6306.00 ave 6306 max 6306 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: 151936.0 ave 151936 max 151936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151936 Ave neighs/atom = 165.50763 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 6 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 5.139 | 5.139 | 5.139 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 -3903.2713 -3903.2713 22.836121 95.458339 4.9607178 4.882781 4.882781 -75.092536 147.38843 -57.647552 2.3473307 3014.7629 Loop time of 2.078e-06 on 1 procs for 0 steps with 918 atoms 240.6% 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 | | 2.078e-06 | | |100.00 Nlocal: 918.000 ave 918 max 918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6306.00 ave 6306 max 6306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75968.0 ave 75968 max 75968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151936.0 ave 151936 max 151936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151936 Ave neighs/atom = 165.50763 Neighbor list builds = 0 Dangerous builds = 0 918 -3903.27127235924 eV 2.34733072986449 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10