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 = 3.3116877 3.3116877 3.3116877 Created orthogonal box = (0.0000000 -61.064503 0.0000000) to (30.532252 61.064503 3.3116877) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6696385 4.6696385 3.3116877 Created 680 atoms using lattice units in orthogonal box = (0.0000000 -61.064503 0.0000000) to (30.532252 61.064503 3.3116877) create_atoms CPU = 0.002 seconds 680 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6696385 4.6696385 3.3116877 Created 682 atoms using lattice units in orthogonal box = (0.0000000 -61.064503 0.0000000) to (30.532252 61.064503 3.3116877) create_atoms CPU = 0.002 seconds 682 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 33 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1354 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_255315407910_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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 33 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.529 | 5.529 | 5.529 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4663.5095 0 -4663.5095 117491.91 251 0 -5253.2767 0 -5253.2767 56639.518 Loop time of 16.1448 on 1 procs for 251 steps with 1354 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 = -4663.50952629633 -5253.27169522439 -5253.27669951549 Force two-norm initial, final = 1207.5836 0.34601608 Force max component initial, final = 359.73504 0.038132305 Final line search alpha, max atom move = 1.0000000 0.038132305 Iterations, force evaluations = 251 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.663 | 15.663 | 15.663 | 0.0 | 97.02 Neigh | 0.27037 | 0.27037 | 0.27037 | 0.0 | 1.67 Comm | 0.13046 | 0.13046 | 0.13046 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08101 | | | 0.50 Nlocal: 1354.00 ave 1354 max 1354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11048.0 ave 11048 max 11048 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: 265928.0 ave 265928 max 265928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265928 Ave neighs/atom = 196.40177 Neighbor list builds = 8 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 33 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.520 | 5.520 | 5.520 Mbytes Step Temp E_pair E_mol TotEng Press Volume 251 0 -5253.2767 0 -5253.2767 56639.518 12348.865 271 0 -5258.6605 0 -5258.6605 -771.69744 12576.169 Loop time of 0.832691 on 1 procs for 20 steps with 1354 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5253.27669951549 -5258.65728847349 -5258.66052796414 Force two-norm initial, final = 839.89757 13.088649 Force max component initial, final = 729.38227 11.835366 Final line search alpha, max atom move = 0.00010842676 0.0012832703 Iterations, force evaluations = 20 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74373 | 0.74373 | 0.74373 | 0.0 | 89.32 Neigh | 0.065078 | 0.065078 | 0.065078 | 0.0 | 7.82 Comm | 0.0063641 | 0.0063641 | 0.0063641 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01752 | | | 2.10 Nlocal: 1354.00 ave 1354 max 1354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11043.0 ave 11043 max 11043 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: 264974.0 ave 264974 max 264974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264974 Ave neighs/atom = 195.69719 Neighbor list builds = 2 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 34 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.659 | 5.659 | 5.659 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5258.6605 0 -5258.6605 -771.69744 Loop time of 6.997e-06 on 1 procs for 0 steps with 1354 atoms 185.8% 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 | | 6.997e-06 | | |100.00 Nlocal: 1354.00 ave 1354 max 1354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11045.0 ave 11045 max 11045 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: 264926.0 ave 264926 max 264926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264926 Ave neighs/atom = 195.66174 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 34 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.659 | 5.659 | 5.659 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 -5258.6605 -5258.6605 30.660955 124.28986 3.3000992 -771.69744 -771.69744 -555.35914 -257.20963 -1502.5235 2.2417058 194.15324 Loop time of 6.825e-06 on 1 procs for 0 steps with 1354 atoms 322.3% 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 | | 6.825e-06 | | |100.00 Nlocal: 1354.00 ave 1354 max 1354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11045.0 ave 11045 max 11045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132463.0 ave 132463 max 132463 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264926.0 ave 264926 max 264926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264926 Ave neighs/atom = 195.66174 Neighbor list builds = 0 Dangerous builds = 0 1354 -5258.66052796414 eV 2.24170579247108 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19