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 = 3.1409628 3.1409628 3.1409628 Created orthogonal box = (0.0000000 -41.669580 0.0000000) to (25.517302 41.669580 7.6937562) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6395095 4.7351796 5.1291708 Created 525 atoms using lattice units in orthogonal box = (0.0000000 -41.669580 0.0000000) to (25.517302 41.669580 7.6937562) create_atoms CPU = 0.001 seconds 525 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6395095 4.7351796 5.1291708 Created 531 atoms using lattice units in orthogonal box = (0.0000000 -41.669580 0.0000000) to (25.517302 41.669580 7.6937562) create_atoms CPU = 0.001 seconds 531 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 5 15 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 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1056 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_666830945336_004#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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 5 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 6.285 | 6.285 | 6.285 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5795.8014 0 -5795.8014 194705.03 335 0 -7106.2696 0 -7106.2696 14479.935 Loop time of 12.9123 on 1 procs for 335 steps with 1056 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 = -5795.80140314343 -7106.26283511543 -7106.26955834019 Force two-norm initial, final = 1672.0734 0.52223667 Force max component initial, final = 778.95995 0.17878107 Final line search alpha, max atom move = 0.87274737 0.15603071 Iterations, force evaluations = 335 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.487 | 12.487 | 12.487 | 0.0 | 96.71 Neigh | 0.31474 | 0.31474 | 0.31474 | 0.0 | 2.44 Comm | 0.06627 | 0.06627 | 0.06627 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04386 | | | 0.34 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9224.00 ave 9224 max 9224 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: 436646.0 ave 436646 max 436646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436646 Ave neighs/atom = 413.49053 Neighbor list builds = 13 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 5 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.284 | 6.284 | 6.284 Mbytes Step Temp E_pair E_mol TotEng Press Volume 335 0 -7106.2696 0 -7106.2696 14479.935 16361.469 341 0 -7107.1946 0 -7107.1946 227.93678 16441.344 Loop time of 0.156486 on 1 procs for 6 steps with 1056 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 = -7106.26955834019 -7107.1923908528 -7107.19461143743 Force two-norm initial, final = 331.44067 4.6609954 Force max component initial, final = 281.58991 3.3017501 Final line search alpha, max atom move = 0.00011723916 0.00038709441 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15318 | 0.15318 | 0.15318 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00272 | | | 1.74 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9212.00 ave 9212 max 9212 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: 436626.0 ave 436626 max 436626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436626 Ave neighs/atom = 413.47159 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 5 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 6.422 | 6.422 | 6.422 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7107.1946 0 -7107.1946 227.93678 Loop time of 2.02e-06 on 1 procs for 0 steps with 1056 atoms 148.5% 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 | | 2.02e-06 | | |100.00 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9186.00 ave 9186 max 9186 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: 434532.0 ave 434532 max 434532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434532 Ave neighs/atom = 411.48864 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 5 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 6.422 | 6.422 | 6.422 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 -7107.1946 -7107.1946 25.6505 83.506926 7.6757174 227.93678 227.93678 323.42852 78.869997 281.51183 2.5160275 3325.5536 Loop time of 2.744e-06 on 1 procs for 0 steps with 1056 atoms 255.1% 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 | | 2.744e-06 | | |100.00 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9186.00 ave 9186 max 9186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217266.0 ave 217266 max 217266 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434532.0 ave 434532 max 434532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434532 Ave neighs/atom = 411.48864 Neighbor list builds = 0 Dangerous builds = 0 1056 -7107.19461143743 eV 2.51602751175464 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13