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 = 4.0561662 4.0561662 4.0561662 Created orthogonal box = (0 -50.007775 0) to (17.680419 50.007775 5.7362853) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5138384 5.2639764 5.7362853 Created 304 atoms using lattice units in orthogonal box = (0 -50.007775 0) to (17.680419 50.007775 5.7362853) create_atoms CPU = 0.000 seconds 304 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5138384 5.2639764 5.7362853 Created 306 atoms using lattice units in orthogonal box = (0 -50.007775 0) to (17.680419 50.007775 5.7362853) create_atoms CPU = 0.000 seconds 306 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 5 27 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 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 604 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_115316750986_001#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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 5 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 4.526 | 4.526 | 4.526 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2057.2523 0 -2057.2523 69816.824 85 0 -2289.4165 0 -2289.4165 -3139.3795 Loop time of 0.440295 on 1 procs for 85 steps with 604 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 = -2057.25226450563 -2289.41460759523 -2289.4165253416 Force two-norm initial, final = 584.9345 0.10137051 Force max component initial, final = 194.45214 0.012790336 Final line search alpha, max atom move = 1 0.012790336 Iterations, force evaluations = 85 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43207 | 0.43207 | 0.43207 | 0.0 | 98.13 Neigh | 0.004375 | 0.004375 | 0.004375 | 0.0 | 0.99 Comm | 0.0023613 | 0.0023613 | 0.0023613 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001488 | | | 0.34 Nlocal: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3987 ave 3987 max 3987 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: 74420 ave 74420 max 74420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74420 Ave neighs/atom = 123.21192 Neighbor list builds = 2 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 5 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.523 | 4.523 | 4.523 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -2289.4165 0 -2289.4165 -3139.3795 10143.57 89 0 -2289.4521 0 -2289.4521 70.302312 10124.44 Loop time of 0.0200847 on 1 procs for 4 steps with 604 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 = -2289.4165253416 -2289.45184027957 -2289.45207078309 Force two-norm initial, final = 36.612813 1.6385288 Force max component initial, final = 30.049742 1.0705979 Final line search alpha, max atom move = 0.00034220843 0.00036636762 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019639 | 0.019639 | 0.019639 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.5429e-05 | 9.5429e-05 | 9.5429e-05 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003501 | | | 1.74 Nlocal: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3911 ave 3911 max 3911 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: 75040 ave 75040 max 75040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75040 Ave neighs/atom = 124.23841 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 5 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 4.707 | 4.707 | 4.707 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2289.4521 0 -2289.4521 70.302312 Loop time of 5.41e-07 on 1 procs for 0 steps with 604 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3911 ave 3911 max 3911 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: 75428 ave 75428 max 75428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75428 Ave neighs/atom = 124.88079 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 5 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 4.707 | 4.707 | 4.707 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 -2289.4521 -2289.4521 17.629043 100.11412 5.7364993 70.302312 70.302312 156.7418 169.58737 -115.42223 2.7453689 558.94845 Loop time of 4.81e-07 on 1 procs for 0 steps with 604 atoms 207.9% 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 | | 4.81e-07 | | |100.00 Nlocal: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3911 ave 3911 max 3911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37714 ave 37714 max 37714 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75428 ave 75428 max 75428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75428 Ave neighs/atom = 124.88079 Neighbor list builds = 0 Dangerous builds = 0 604 -2289.45207078309 eV 2.7453688636896 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00