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 = 3.5181212 3.5181212 3.5181212 Created orthogonal box = (0.0000000 -46.139728 0.0000000) to (32.625714 46.139728 4.9753748) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0699003 5.9015931 4.9753748 Created 686 atoms using lattice units in orthogonal box = (0.0000000 -46.139728 0.0000000) to (32.625714 46.139728 4.9753748) create_atoms CPU = 0.002 seconds 686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0699003 5.9015931 4.9753748 Created 694 atoms using lattice units in orthogonal box = (0.0000000 -46.139728 0.0000000) to (32.625714 46.139728 4.9753748) create_atoms CPU = 0.002 seconds 694 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 8 22 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 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1380 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_222110751402_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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 5.913 | 5.913 | 5.913 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5234.5068 0 -5234.5068 173542.15 73 0 -6029.1463 0 -6029.1463 8908.2071 Loop time of 2.60685 on 1 procs for 73 steps with 1380 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5234.50678680054 -6029.1404712195 -6029.14629554734 Force two-norm initial, final = 1128.2299 0.26227331 Force max component initial, final = 378.24041 0.052366868 Final line search alpha, max atom move = 1.0000000 0.052366868 Iterations, force evaluations = 73 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5641 | 2.5641 | 2.5641 | 0.0 | 98.36 Neigh | 0.019948 | 0.019948 | 0.019948 | 0.0 | 0.77 Comm | 0.012479 | 0.012479 | 0.012479 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01036 | | | 0.40 Nlocal: 1380.00 ave 1380 max 1380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9969.00 ave 9969 max 9969 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: 343040.0 ave 343040 max 343040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343040 Ave neighs/atom = 248.57971 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.913 | 5.913 | 5.913 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -6029.1463 0 -6029.1463 8908.2071 14979.277 78 0 -6029.4276 0 -6029.4276 -27.347551 15057.04 Loop time of 0.159843 on 1 procs for 5 steps with 1380 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6029.14629554734 -6029.42752196461 -6029.42757507389 Force two-norm initial, final = 152.81317 0.74123842 Force max component initial, final = 123.10577 0.51380450 Final line search alpha, max atom move = 0.00055064755 0.00028292519 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15658 | 0.15658 | 0.15658 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059465 | 0.00059465 | 0.00059465 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002665 | | | 1.67 Nlocal: 1380.00 ave 1380 max 1380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9951.00 ave 9951 max 9951 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: 342848.0 ave 342848 max 342848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342848 Ave neighs/atom = 248.44058 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 6.051 | 6.051 | 6.051 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6029.4276 0 -6029.4276 -27.347551 Loop time of 2.201e-06 on 1 procs for 0 steps with 1380 atoms 136.3% 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 | | 2.201e-06 | | |100.00 Nlocal: 1380.00 ave 1380 max 1380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9951.00 ave 9951 max 9951 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: 342408.0 ave 342408 max 342408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342408 Ave neighs/atom = 248.12174 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 6.051 | 6.051 | 6.051 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 -6029.4276 -6029.4276 32.667603 92.629528 4.975914 -27.347551 -27.347551 15.617632 -42.981893 -54.678392 2.2673087 813.19508 Loop time of 2.882e-06 on 1 procs for 0 steps with 1380 atoms 277.6% 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 | | 2.882e-06 | | |100.00 Nlocal: 1380.00 ave 1380 max 1380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9951.00 ave 9951 max 9951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171204.0 ave 171204 max 171204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342408.0 ave 342408 max 342408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342408 Ave neighs/atom = 248.12174 Neighbor list builds = 0 Dangerous builds = 0 1380 -6029.42757507389 eV 2.26730869638707 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03