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 = 2.8169555 2.8169555 2.8169555 Created orthogonal box = (0.0000000 -52.246742 0.0000000) to (18.472013 52.246742 3.9837767) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7253986 4.8601620 3.9837767 Created 344 atoms using lattice units in orthogonal box = (0.0000000 -52.246742 0.0000000) to (18.472013 52.246742 3.9837767) create_atoms CPU = 0.004 seconds 344 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7253986 4.8601620 3.9837767 Created 346 atoms using lattice units in orthogonal box = (0.0000000 -52.246742 0.0000000) to (18.472013 52.246742 3.9837767) create_atoms CPU = 0.003 seconds 346 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 27 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, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 690 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_922363340570_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.975 | 4.975 | 4.975 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2513.5945 0 -2513.5945 91229.064 135 0 -2757.0321 0 -2757.0321 58108.646 Loop time of 3.98723 on 1 procs for 135 steps with 690 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 = -2513.59445030202 -2757.02945157426 -2757.03210657286 Force two-norm initial, final = 463.87206 0.19556965 Force max component initial, final = 152.00232 0.048206949 Final line search alpha, max atom move = 1.0000000 0.048206949 Iterations, force evaluations = 135 259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8946 | 3.8946 | 3.8946 | 0.0 | 97.68 Neigh | 0.018847 | 0.018847 | 0.018847 | 0.0 | 0.47 Comm | 0.045923 | 0.045923 | 0.045923 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0279 | | | 0.70 Nlocal: 690.000 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7487.00 ave 7487 max 7487 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: 123968.0 ave 123968 max 123968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123968 Ave neighs/atom = 179.66377 Neighbor list builds = 1 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.973 | 4.973 | 4.973 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135 0 -2757.0321 0 -2757.0321 58108.646 7689.5055 302 0 -2771.5279 0 -2771.5279 1158.4575 8034.7924 Loop time of 3.91783 on 1 procs for 167 steps with 690 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2757.03210657288 -2771.52517630756 -2771.5279438966 Force two-norm initial, final = 527.70163 11.499828 Force max component initial, final = 391.72312 7.7415929 Final line search alpha, max atom move = 0.00067680041 0.0052395133 Iterations, force evaluations = 167 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7573 | 3.7573 | 3.7573 | 0.0 | 95.90 Neigh | 0.017383 | 0.017383 | 0.017383 | 0.0 | 0.44 Comm | 0.0334 | 0.0334 | 0.0334 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1098 | | | 2.80 Nlocal: 690.000 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6011.00 ave 6011 max 6011 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: 121382.0 ave 121382 max 121382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121382 Ave neighs/atom = 175.91594 Neighbor list builds = 1 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.090 | 5.090 | 5.090 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2771.5279 0 -2771.5279 1158.4575 Loop time of 9.633e-06 on 1 procs for 0 steps with 690 atoms 145.3% 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 | | 9.633e-06 | | |100.00 Nlocal: 690.000 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6003.00 ave 6003 max 6003 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: 121390.0 ave 121390 max 121390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121390 Ave neighs/atom = 175.92754 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.090 | 5.090 | 5.090 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 -2771.5279 -2771.5279 18.761206 103.53026 4.1366294 1158.4575 1158.4575 397.26009 1475.1709 1602.9414 2.2653934 1891.7079 Loop time of 7.607e-06 on 1 procs for 0 steps with 690 atoms 276.1% 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 | | 7.607e-06 | | |100.00 Nlocal: 690.000 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6003.00 ave 6003 max 6003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60695.0 ave 60695 max 60695 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121390.0 ave 121390 max 121390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121390 Ave neighs/atom = 175.92754 Neighbor list builds = 0 Dangerous builds = 0 690 -2771.5279438966 eV 2.26539343183137 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08