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 = 4.0896425 4.0896425 4.0896425 Created orthogonal box = (0 -47.693018 0) to (23.846509 47.693018 4.0896425) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6109433 5.6109433 4.0896425 Created 271 atoms using lattice units in orthogonal box = (0 -47.693018 0) to (23.846509 47.693018 4.0896425) create_atoms CPU = 0.000 seconds 271 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6109433 5.6109433 4.0896425 Created 273 atoms using lattice units in orthogonal box = (0 -47.693018 0) to (23.846509 47.693018 4.0896425) create_atoms CPU = 0.000 seconds 273 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 = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 6 23 1 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 8.466292682285578 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 544 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_318213562153_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: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 = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.466292682285578 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) = 4.52 | 4.52 | 4.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1410.5299 0 -1410.5299 45433.99 52 0 -1543.1483 0 -1543.1483 6931.1669 Loop time of 0.202093 on 1 procs for 52 steps with 544 atoms 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1410.52985962718 -1543.14707928295 -1543.14828234297 Force two-norm initial, final = 252.57053 0.10358822 Force max component initial, final = 62.784239 0.02054397 Final line search alpha, max atom move = 1 0.02054397 Iterations, force evaluations = 52 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19712 | 0.19712 | 0.19712 | 0.0 | 97.54 Neigh | 0.0024182 | 0.0024182 | 0.0024182 | 0.0 | 1.20 Comm | 0.0016505 | 0.0016505 | 0.0016505 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009083 | | | 0.45 Nlocal: 544 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4926 ave 4926 max 4926 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: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 140.52574 Neighbor list builds = 1 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 = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.466292682285578 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.519 | 4.519 | 4.519 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -1543.1483 0 -1543.1483 6931.1669 9302.3989 61 0 -1543.4009 0 -1543.4009 303.38062 9360.6893 Loop time of 0.0220886 on 1 procs for 9 steps with 544 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 = -1543.14828234297 -1543.39984080497 -1543.40089270574 Force two-norm initial, final = 77.434891 3.2860441 Force max component initial, final = 66.496575 2.3123881 Final line search alpha, max atom move = 0.00044496418 0.0010289299 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021223 | 0.021223 | 0.021223 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018331 | 0.00018331 | 0.00018331 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006825 | | | 3.09 Nlocal: 544 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4916 ave 4916 max 4916 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: 76262 ave 76262 max 76262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76262 Ave neighs/atom = 140.1875 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 = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.466292682285578 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) = 4.713 | 4.713 | 4.713 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1543.4009 0 -1543.4009 303.38062 Loop time of 5.81e-07 on 1 procs for 0 steps with 544 atoms 172.1% 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 | | 5.81e-07 | | |100.00 Nlocal: 544 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4921 ave 4921 max 4921 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: 76104 ave 76104 max 76104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76104 Ave neighs/atom = 139.89706 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 = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.466292682285578 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) = 4.713 | 4.713 | 4.713 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 -1543.4009 -1543.4009 23.808896 96.166496 4.0883189 303.38062 303.38062 395.16431 376.14253 138.83501 2.6300442 347.70284 Loop time of 5.11e-07 on 1 procs for 0 steps with 544 atoms 195.7% 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 | | 5.11e-07 | | |100.00 Nlocal: 544 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4921 ave 4921 max 4921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38052 ave 38052 max 38052 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76104 ave 76104 max 76104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76104 Ave neighs/atom = 139.89706 Neighbor list builds = 0 Dangerous builds = 0 544 -1543.40089270574 eV 2.63004424883831 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00