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 = 3.9200812 3.9200812 3.9200812 Created orthogonal box = (0 -61.7335 0) to (37.803894 61.7335 9.6021987) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0974022 5.9742097 6.4014658 Created 1485 atoms using lattice units in orthogonal box = (0 -61.7335 0) to (37.803894 61.7335 9.6021987) create_atoms CPU = 0.001 seconds 1485 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0974022 5.9742097 6.4014658 Created 1491 atoms using lattice units in orthogonal box = (0 -61.7335 0) to (37.803894 61.7335 9.6021987) create_atoms CPU = 0.001 seconds 1491 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 10 31 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 8.198192603919308 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2976 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_601539325066_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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 10 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192603919308 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) = 6.544 | 6.544 | 6.544 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16824.174 0 -16824.174 29156.216 85 0 -17139.005 0 -17139.005 10132.364 Loop time of 1.49571 on 1 procs for 85 steps with 2976 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16824.1736588413 -17138.9885697184 -17139.0050032629 Force two-norm initial, final = 203.24124 0.39202053 Force max component initial, final = 29.359806 0.082115365 Final line search alpha, max atom move = 1 0.082115365 Iterations, force evaluations = 85 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4563 | 1.4563 | 1.4563 | 0.0 | 97.37 Neigh | 0.027212 | 0.027212 | 0.027212 | 0.0 | 1.82 Comm | 0.0057263 | 0.0057263 | 0.0057263 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006463 | | | 0.43 Nlocal: 2976 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10060 ave 10060 max 10060 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: 420964 ave 420964 max 420964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420964 Ave neighs/atom = 141.45296 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 10 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192603919308 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) = 6.544 | 6.544 | 6.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -17139.005 0 -17139.005 10132.364 44818.583 90 0 -17139.903 0 -17139.903 821.92761 44970.384 Loop time of 0.064757 on 1 procs for 5 steps with 2976 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 = -17139.0050032629 -17139.8871629313 -17139.9029181022 Force two-norm initial, final = 519.18335 42.497371 Force max component initial, final = 403.89114 34.635294 Final line search alpha, max atom move = 3.2740454e-05 0.0011339753 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063311 | 0.063311 | 0.063311 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024571 | 0.00024571 | 0.00024571 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0012 | | | 1.85 Nlocal: 2976 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10263 ave 10263 max 10263 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: 420792 ave 420792 max 420792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420792 Ave neighs/atom = 141.39516 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 10 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192603919308 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) = 6.802 | 6.802 | 6.802 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17139.903 0 -17139.903 821.92761 Loop time of 7.21e-07 on 1 procs for 0 steps with 2976 atoms 277.4% 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 | | 7.21e-07 | | |100.00 Nlocal: 2976 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10263 ave 10263 max 10263 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: 420260 ave 420260 max 420260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420260 Ave neighs/atom = 141.2164 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 10 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192603919308 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) = 6.802 | 6.802 | 6.802 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 -17139.903 -17139.903 37.839081 124.00242 9.5841994 821.92761 821.92761 706.15453 1239.3156 520.31271 2.4832288 1131.1897 Loop time of 5.31e-07 on 1 procs for 0 steps with 2976 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: 2976 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10263 ave 10263 max 10263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210130 ave 210130 max 210130 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 420260 ave 420260 max 420260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420260 Ave neighs/atom = 141.2164 Neighbor list builds = 0 Dangerous builds = 0 2976 -17139.9029181022 eV 2.48322877256331 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01