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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0 -53.636242 0) to (26.818121 53.636242 3.5213918) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.623814 4.623814 3.5213918 Created 464 atoms using lattice units in orthogonal box = (0 -53.636242 0) to (26.818121 53.636242 3.5213918) create_atoms CPU = 0.000 seconds 464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.623814 4.623814 3.5213918 Created 466 atoms using lattice units in orthogonal box = (0 -53.636242 0) to (26.818121 53.636242 3.5213918) create_atoms CPU = 0.000 seconds 466 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 34 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 928 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_020840179467_002#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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.593 | 4.593 | 4.593 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3732.2377 0 -3732.2377 129562.82 77 0 -4113.5585 0 -4113.5585 15641.305 Loop time of 3.06248 on 1 procs for 77 steps with 928 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3732.23774536496 -4113.55511576793 -4113.55845274176 Force two-norm initial, final = 987.89659 0.25422981 Force max component initial, final = 270.92479 0.063538653 Final line search alpha, max atom move = 1 0.063538653 Iterations, force evaluations = 77 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0477 | 3.0477 | 3.0477 | 0.0 | 99.52 Neigh | 0.008982 | 0.008982 | 0.008982 | 0.0 | 0.29 Comm | 0.0035394 | 0.0035394 | 0.0035394 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002229 | | | 0.07 Nlocal: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5999 ave 5999 max 5999 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: 81216 ave 81216 max 81216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81216 Ave neighs/atom = 87.517241 Neighbor list builds = 3 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -4113.5585 0 -4113.5585 15641.305 10130.504 86 0 -4114.0037 0 -4114.0037 63.846409 10181.577 Loop time of 0.291469 on 1 procs for 9 steps with 928 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 = -4113.55845274176 -4114.00363699581 -4114.00372218342 Force two-norm initial, final = 181.41752 0.88331978 Force max component initial, final = 146.93764 0.57208434 Final line search alpha, max atom move = 0.0012091 0.0006917072 Iterations, force evaluations = 9 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29016 | 0.29016 | 0.29016 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026667 | 0.00026667 | 0.00026667 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001043 | | | 0.36 Nlocal: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6011 ave 6011 max 6011 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: 81160 ave 81160 max 81160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81160 Ave neighs/atom = 87.456897 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.803 | 4.803 | 4.803 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4114.0037 0 -4114.0037 63.846409 Loop time of 7.81e-07 on 1 procs for 0 steps with 928 atoms 256.1% 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 | | 7.81e-07 | | |100.00 Nlocal: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6011 ave 6011 max 6011 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: 80920 ave 80920 max 80920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80920 Ave neighs/atom = 87.198276 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.803 | 4.803 | 4.803 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 -4114.0037 -4114.0037 26.777468 108.04041 3.5193248 63.846409 63.846409 65.366232 36.202451 89.970545 2.2316425 365.21604 Loop time of 4.71e-07 on 1 procs for 0 steps with 928 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: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6011 ave 6011 max 6011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40460 ave 40460 max 40460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80920 ave 80920 max 80920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80920 Ave neighs/atom = 87.198276 Neighbor list builds = 0 Dangerous builds = 0 928 -4114.00372218342 eV 2.23164245724766 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03