LAMMPS (30 Jul 2021) 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 = 3.6150004 3.6150004 3.6150004 Created orthogonal box = (0.0000000 -65.070007 0.0000000) to (46.011443 65.070007 5.1123825) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2484676 6.0250006 5.1123825 Created 1294 atoms using lattice units in orthogonal box = (0.0000000 -65.070007 0.0000000) to (46.011443 65.070007 5.1123825) create_atoms CPU = 0.004 seconds 1294 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2484676 6.0250006 5.1123825 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -65.070007 0.0000000) to (46.011443 65.070007 5.1123825) create_atoms CPU = 0.003 seconds 1298 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4274532 ghost atom cutoff = 6.4274532 binsize = 3.2137266, bins = 15 41 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 6.427453175 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2576 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_762798677854_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4274532 ghost atom cutoff = 6.4274532 binsize = 3.2137266, bins = 15 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.427453175 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) = 5.726 | 5.726 | 5.726 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8925.6848 0 -8925.6848 21179.121 114 0 -9037.1448 0 -9037.1448 -1944.4828 Loop time of 1.92058 on 1 procs for 114 steps with 2576 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8925.68475847327 -9037.13584424563 -9037.14476200843 Force two-norm initial, final = 492.70212 0.21696011 Force max component initial, final = 117.02489 0.035182213 Final line search alpha, max atom move = 1.0000000 0.035182213 Iterations, force evaluations = 114 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.842 | 1.842 | 1.842 | 0.0 | 95.91 Neigh | 0.035705 | 0.035705 | 0.035705 | 0.0 | 1.86 Comm | 0.020685 | 0.020685 | 0.020685 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0222 | | | 1.16 Nlocal: 2576.00 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10995.0 ave 10995 max 10995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221368.0 ave 221368 max 221368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221368 Ave neighs/atom = 85.934783 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4274532 ghost atom cutoff = 6.4274532 binsize = 3.2137266, bins = 15 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.427453175 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.728 | 5.728 | 5.728 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114 0 -9037.1448 0 -9037.1448 -1944.4828 30612.588 118 0 -9037.3636 0 -9037.3636 18.144099 30570.322 Loop time of 0.075787 on 1 procs for 4 steps with 2576 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9037.14476200851 -9037.36352107735 -9037.36362170159 Force two-norm initial, final = 124.61569 1.3163928 Force max component initial, final = 85.643726 1.2277823 Final line search alpha, max atom move = 0.00030413502 0.00037341158 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0719 | 0.0719 | 0.0719 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062613 | 0.00062613 | 0.00062613 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00326 | | | 4.30 Nlocal: 2576.00 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10988.0 ave 10988 max 10988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221532.0 ave 221532 max 221532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221532 Ave neighs/atom = 85.998447 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4274532 ghost atom cutoff = 6.4274532 binsize = 3.2137266, bins = 15 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.427453175 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) = 5.866 | 5.866 | 5.866 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9037.3636 0 -9037.3636 18.144099 Loop time of 2.063e-06 on 1 procs for 0 steps with 2576 atoms 193.9% 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 | | 2.063e-06 | | |100.00 Nlocal: 2576.00 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10981.0 ave 10981 max 10981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221540.0 ave 221540 max 221540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221540 Ave neighs/atom = 86.001553 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4274532 ghost atom cutoff = 6.4274532 binsize = 3.2137266, bins = 15 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.427453175 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) = 5.866 | 5.866 | 5.866 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 -9037.3636 -9037.3636 46.125312 129.92801 5.1010304 18.144099 18.144099 7.8310115 64.242678 -17.641392 2.2806157 1373.6223 Loop time of 1.883e-06 on 1 procs for 0 steps with 2576 atoms 212.4% 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 | | 1.883e-06 | | |100.00 Nlocal: 2576.00 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10981.0 ave 10981 max 10981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110770.0 ave 110770 max 110770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221540.0 ave 221540 max 221540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221540 Ave neighs/atom = 86.001553 Neighbor list builds = 0 Dangerous builds = 0 2576 -9037.36362170159 eV 2.28061574081996 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02