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 -42.743247 0) to (52.349573 42.743247 9.9826718) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6626729 6.2171996 6.6551145 Created 1316 atoms using lattice units in orthogonal box = (0 -42.743247 0) to (52.349573 42.743247 9.9826718) create_atoms CPU = 0.001 seconds 1316 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6626729 6.2171996 6.6551145 Created 1322 atoms using lattice units in orthogonal box = (0 -42.743247 0) to (52.349573 42.743247 9.9826718) create_atoms CPU = 0.001 seconds 1322 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 = 10 17 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 24 atoms, new total = 2614 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 = 10 17 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) = 8.136 | 8.136 | 8.136 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6867.3036 0 -6867.3036 37419.398 86 0 -7710.6916 0 -7710.6916 -3749.4799 Loop time of 1.95613 on 1 procs for 86 steps with 2614 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 = -6867.30357754711 -7710.68459161279 -7710.69156825628 Force two-norm initial, final = 745.15389 0.29655822 Force max component initial, final = 136.19193 0.039459584 Final line search alpha, max atom move = 1 0.039459584 Iterations, force evaluations = 86 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8517 | 1.8517 | 1.8517 | 0.0 | 94.66 Neigh | 0.091886 | 0.091886 | 0.091886 | 0.0 | 4.70 Comm | 0.0065852 | 0.0065852 | 0.0065852 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005979 | | | 0.31 Nlocal: 2614 ave 2614 max 2614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11723 ave 11723 max 11723 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: 819184 ave 819184 max 819184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 819184 Ave neighs/atom = 313.38332 Neighbor list builds = 4 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 = 10 17 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.138 | 8.138 | 8.138 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -7710.6916 0 -7710.6916 -3749.4799 44674.267 91 0 -7711.3155 0 -7711.3155 -138.78359 44509.434 Loop time of 0.0955971 on 1 procs for 5 steps with 2614 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 = -7710.69156825629 -7711.31032365866 -7711.31546652963 Force two-norm initial, final = 260.55506 7.5873949 Force max component initial, final = 232.09079 6.2992012 Final line search alpha, max atom move = 4.7301585e-05 0.0002979622 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094073 | 0.094073 | 0.094073 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029858 | 0.00029858 | 0.00029858 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001226 | | | 1.28 Nlocal: 2614 ave 2614 max 2614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11863 ave 11863 max 11863 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: 818070 ave 818070 max 818070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818070 Ave neighs/atom = 312.95715 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 = 10 17 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) = 8.398 | 8.398 | 8.398 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7711.3155 0 -7711.3155 -138.78359 Loop time of 6.72e-07 on 1 procs for 0 steps with 2614 atoms 148.8% 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 | | 6.72e-07 | | |100.00 Nlocal: 2614 ave 2614 max 2614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11862 ave 11862 max 11862 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: 819206 ave 819206 max 819206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 819206 Ave neighs/atom = 313.39174 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 = 10 17 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) = 8.398 | 8.398 | 8.398 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 -7711.3155 -7711.3155 52.13475 85.340353 10.003923 -138.78359 -138.78359 -143.68145 -226.36053 -46.308804 2.640462 2698.4244 Loop time of 7.12e-07 on 1 procs for 0 steps with 2614 atoms 421.3% 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 | | 7.12e-07 | | |100.00 Nlocal: 2614 ave 2614 max 2614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11862 ave 11862 max 11862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409603 ave 409603 max 409603 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 819206 ave 819206 max 819206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 819206 Ave neighs/atom = 313.39174 Neighbor list builds = 0 Dangerous builds = 0 2614 -7711.31546652963 eV 2.64046196558644 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02