LAMMPS (2 Aug 2023 - Update 1) 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 = 3.6149601 3.6149601 3.6149601 Created orthogonal box = (0 -45.726031 0) to (11.431508 45.726031 3.6149601) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5726031 4.5726031 3.6149601 Created 160 atoms using lattice units in orthogonal box = (0 -45.726031 0) to (11.431508 45.726031 3.6149601) create_atoms CPU = 0.000 seconds 160 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5726031 4.5726031 3.6149601 Created 162 atoms using lattice units in orthogonal box = (0 -45.726031 0) to (11.431508 45.726031 3.6149601) create_atoms CPU = 0.000 seconds 162 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 3 19 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 320 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_870117231765_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 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 3 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.897 | 4.897 | 4.897 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1113.0103 0 -1113.0103 20761.902 18 0 -1128.5679 0 -1128.5679 10148.604 Loop time of 0.11792 on 1 procs for 18 steps with 320 atoms 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1113.01026049579 -1128.56683886314 -1128.56792471567 Force two-norm initial, final = 40.265633 0.097301828 Force max component initial, final = 12.771163 0.021366103 Final line search alpha, max atom move = 1 0.021366103 Iterations, force evaluations = 18 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11694 | 0.11694 | 0.11694 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074163 | 0.00074163 | 0.00074163 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002419 | | | 0.21 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5998 ave 5998 max 5998 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: 103088 ave 103088 max 103088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103088 Ave neighs/atom = 322.15 Neighbor list builds = 0 Dangerous builds = 0 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 3 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 4.896 | 4.896 | 4.896 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -1128.5679 0 -1128.5679 10148.604 3779.2056 30 0 -1128.7703 0 -1128.7703 -32.657944 3806.1325 Loop time of 0.0571047 on 1 procs for 12 steps with 320 atoms 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1128.56792471567 -1128.76916577842 -1128.77027586068 Force two-norm initial, final = 46.999185 0.51949819 Force max component initial, final = 41.829824 0.30478814 Final line search alpha, max atom move = 0.00084389073 0.00025720789 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047293 | 0.047293 | 0.047293 | 0.0 | 82.82 Neigh | 0.0022074 | 0.0022074 | 0.0022074 | 0.0 | 3.87 Comm | 0.00035257 | 0.00035257 | 0.00035257 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007252 | | | 12.70 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 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: 102184 ave 102184 max 102184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102184 Ave neighs/atom = 319.325 Neighbor list builds = 1 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 3 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.034 | 5.034 | 5.034 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1128.7703 0 -1128.7703 -32.657944 Loop time of 7.61e-07 on 1 procs for 0 steps with 320 atoms 131.4% 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 | | 7.61e-07 | | |100.00 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 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: 102184 ave 102184 max 102184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102184 Ave neighs/atom = 319.325 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 3 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.034 | 5.034 | 5.034 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 -1128.7703 -1128.7703 11.411633 92.538985 3.6042207 -32.657944 -32.657944 95.332145 -129.82423 -63.481746 2.3437654 179.03212 Loop time of 5.31e-07 on 1 procs for 0 steps with 320 atoms 188.3% 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 | | 5.31e-07 | | |100.00 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51092 ave 51092 max 51092 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102184 ave 102184 max 102184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102184 Ave neighs/atom = 319.325 Neighbor list builds = 0 Dangerous builds = 0 320 -1128.77027586068 eV 2.34376537347968 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00