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 = 4.0780001 4.0780001 4.0780001 Created orthogonal box = (0 -70.633033 0) to (28.835815 70.633033 9.9890194) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9205956 6.1215296 6.6593463 Created 1196 atoms using lattice units in orthogonal box = (0 -70.633033 0) to (28.835815 70.633033 9.9890194) create_atoms CPU = 0.001 seconds 1196 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9205956 6.1215296 6.6593463 Created 1204 atoms using lattice units in orthogonal box = (0 -70.633033 0) to (28.835815 70.633033 9.9890194) create_atoms CPU = 0.001 seconds 1204 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 9 41 3 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 6.9945097022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2400 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_754413982908_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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 9 41 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9945097022 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) = 5.175 | 5.175 | 5.175 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8221.8457 0 -8221.8457 132661.43 52 0 -9071.8379 0 -9071.8379 10022.647 Loop time of 0.385061 on 1 procs for 52 steps with 2400 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 = -8221.84566834308 -9071.82942292978 -9071.83791320479 Force two-norm initial, final = 2542.8591 0.27050147 Force max component initial, final = 330.99086 0.038672111 Final line search alpha, max atom move = 1 0.038672111 Iterations, force evaluations = 52 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36624 | 0.36624 | 0.36624 | 0.0 | 95.11 Neigh | 0.013697 | 0.013697 | 0.013697 | 0.0 | 3.56 Comm | 0.0022108 | 0.0022108 | 0.0022108 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002913 | | | 0.76 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 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: 187596 ave 187596 max 187596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187596 Ave neighs/atom = 78.165 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 9 41 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9945097022 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) = 5.175 | 5.175 | 5.175 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -9071.8379 0 -9071.8379 10022.647 40690.492 60 0 -9072.9171 0 -9072.9171 -32.795013 40909.243 Loop time of 0.0482579 on 1 procs for 8 steps with 2400 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9071.83791320482 -9072.91681735559 -9072.9171097923 Force two-norm initial, final = 465.20687 1.5473017 Force max component initial, final = 375.50599 1.0473786 Final line search alpha, max atom move = 0.00036283722 0.00038002795 Iterations, force evaluations = 8 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046392 | 0.046392 | 0.046392 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029705 | 0.00029705 | 0.00029705 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001569 | | | 3.25 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 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: 187470 ave 187470 max 187470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187470 Ave neighs/atom = 78.1125 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 9 41 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9945097022 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) = 5.408 | 5.408 | 5.408 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9072.9171 0 -9072.9171 -32.795013 Loop time of 6.61e-07 on 1 procs for 0 steps with 2400 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 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: 187264 ave 187264 max 187264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187264 Ave neighs/atom = 78.026667 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 9 41 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9945097022 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) = 5.408 | 5.408 | 5.408 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 -9072.9171 -9072.9171 28.818051 142.21037 9.9821841 -32.795013 -32.795013 -24.870999 -41.293913 -32.220127 2.7311286 986.74599 Loop time of 4.51e-07 on 1 procs for 0 steps with 2400 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93632 ave 93632 max 93632 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187264 ave 187264 max 187264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187264 Ave neighs/atom = 78.026667 Neighbor list builds = 0 Dangerous builds = 0 2400 -9072.9171097923 eV 2.73112860058386 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00