LAMMPS (23 Jun 2022) 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 = 4.0754087 4.0754087 4.0754087 Created orthogonal box = (0 -48.220886 0) to (59.058283 48.220886 9.9826718) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.749518 6.1998282 6.6551145 Created 1667 atoms using lattice units in orthogonal box = (0 -48.220886 0) to (59.058283 48.220886 9.9826718) create_atoms CPU = 0.001 seconds 1667 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.749518 6.1998282 6.6551145 Created 1691 atoms using lattice units in orthogonal box = (0 -48.220886 0) to (59.058283 48.220886 9.9826718) create_atoms CPU = 0.001 seconds 1691 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 12 19 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 10.66697 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3358 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_861893969202_004#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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 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) = 12.95 | 12.95 | 12.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8832.3649 0 -8832.3649 39788.482 106 0 -9919.8185 0 -9919.8185 4590.1222 Loop time of 2.96945 on 1 procs for 106 steps with 3358 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8832.36487919837 -9919.80899177242 -9919.81849971792 Force two-norm initial, final = 1114.7166 0.35364237 Force max component initial, final = 167.92041 0.043895391 Final line search alpha, max atom move = 1 0.043895391 Iterations, force evaluations = 106 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7519 | 2.7519 | 2.7519 | 0.0 | 92.67 Neigh | 0.1991 | 0.1991 | 0.1991 | 0.0 | 6.70 Comm | 0.0094967 | 0.0094967 | 0.0094967 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00897 | | | 0.30 Nlocal: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.06053e+06 ave 1.06053e+06 max 1.06053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060530 Ave neighs/atom = 315.82192 Neighbor list builds = 7 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.95 | 12.95 | 12.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106 0 -9919.8185 0 -9919.8185 4590.1222 56858.159 113 0 -9920.9943 0 -9920.9943 15.726167 57109.57 Loop time of 0.160732 on 1 procs for 7 steps with 3358 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9919.81849971792 -9920.99190919119 -9920.99425406178 Force two-norm initial, final = 399.0575 1.2093606 Force max component initial, final = 387.88316 0.58193921 Final line search alpha, max atom move = 9.2461373e-05 5.3806898e-05 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15828 | 0.15828 | 0.15828 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046108 | 0.00046108 | 0.00046108 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001991 | | | 1.24 Nlocal: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.0591e+06 ave 1.0591e+06 max 1.0591e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1059102 Ave neighs/atom = 315.39666 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 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) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9920.9943 0 -9920.9943 15.726167 Loop time of 4.71e-07 on 1 procs for 0 steps with 3358 atoms 212.3% 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 | | 4.71e-07 | | |100.00 Nlocal: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14347 ave 14347 max 14347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.05768e+06 ave 1.05768e+06 max 1.05768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1057676 Ave neighs/atom = 314.97201 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 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) = 12.61 | 12.61 | 12.61 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 -9920.9943 -9920.9943 58.973988 97.044174 9.9788139 15.726167 15.726167 16.237352 14.621486 16.319664 2.688924 2656.1637 Loop time of 1.052e-06 on 1 procs for 0 steps with 3358 atoms 380.2% 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 | | 1.052e-06 | | |100.00 Nlocal: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14347 ave 14347 max 14347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 528838 ave 528838 max 528838 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.05768e+06 ave 1.05768e+06 max 1.05768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1057676 Ave neighs/atom = 314.97201 Neighbor list builds = 0 Dangerous builds = 0 3358 -9920.99425406178 eV 2.68892398697497 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03