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 = 2.8638485 2.8638485 2.8638485 Created orthogonal box = (0.0000000 -29.205639 0.0000000) to (25.292825 29.205639 4.9603311) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5397379 4.4931752 4.9603311 Created 309 atoms using lattice units in orthogonal box = (0.0000000 -29.205639 0.0000000) to (25.292825 29.205639 4.9603311) create_atoms CPU = 0.001 seconds 309 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5397379 4.4931752 4.9603311 Created 317 atoms using lattice units in orthogonal box = (0.0000000 -29.205639 0.0000000) to (25.292825 29.205639 4.9603311) create_atoms CPU = 0.001 seconds 317 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 5 10 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 11.97749 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 626 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_147603128437_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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 5 10 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 5.790 | 5.790 | 5.790 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1998.1548 0 -1998.1548 145416.78 514 0 -2611.1986 0 -2611.1986 11274.6 Loop time of 16.4569 on 1 procs for 514 steps with 626 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 = -1998.15478453611 -2611.19608749818 -2611.19857164123 Force two-norm initial, final = 829.84347 0.21997166 Force max component initial, final = 183.04384 0.038357099 Final line search alpha, max atom move = 0.88457424 0.033929702 Iterations, force evaluations = 514 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.147 | 16.147 | 16.147 | 0.0 | 98.12 Neigh | 0.19583 | 0.19583 | 0.19583 | 0.0 | 1.19 Comm | 0.076906 | 0.076906 | 0.076906 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0374 | | | 0.23 Nlocal: 626.000 ave 626 max 626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9326.00 ave 9326 max 9326 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: 384826.0 ave 384826 max 384826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384826 Ave neighs/atom = 614.73802 Neighbor list builds = 11 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 5 10 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.789 | 5.789 | 5.789 Mbytes Step Temp E_pair E_mol TotEng Press Volume 514 0 -2611.1986 0 -2611.1986 11274.6 7328.325 538 0 -2617.2349 0 -2617.2349 -42.877826 7366.8361 Loop time of 0.441228 on 1 procs for 24 steps with 626 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 = -2611.19857164124 -2617.23294000178 -2617.23485143587 Force two-norm initial, final = 395.87232 3.7785677 Force max component initial, final = 311.31551 1.6426973 Final line search alpha, max atom move = 0.00030392049 0.00049924937 Iterations, force evaluations = 24 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41559 | 0.41559 | 0.41559 | 0.0 | 94.19 Neigh | 0.016731 | 0.016731 | 0.016731 | 0.0 | 3.79 Comm | 0.0019139 | 0.0019139 | 0.0019139 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006992 | | | 1.58 Nlocal: 626.000 ave 626 max 626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9329.00 ave 9329 max 9329 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: 383470.0 ave 383470 max 383470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383470 Ave neighs/atom = 612.57188 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 5 10 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 5.927 | 5.927 | 5.927 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2617.2349 0 -2617.2349 -42.877826 Loop time of 1.702e-06 on 1 procs for 0 steps with 626 atoms 117.5% 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 | | 1.702e-06 | | |100.00 Nlocal: 626.000 ave 626 max 626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9341.00 ave 9341 max 9341 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: 383694.0 ave 383694 max 383694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383694 Ave neighs/atom = 612.92971 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 5 10 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 5.927 | 5.927 | 5.927 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 -2617.2349 -2617.2349 25.405869 57.146986 5.074037 -42.877826 -42.877826 -55.506488 292.3246 -365.45158 2.3563259 2706.5237 Loop time of 2.238e-06 on 1 procs for 0 steps with 626 atoms 178.7% 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 | | 2.238e-06 | | |100.00 Nlocal: 626.000 ave 626 max 626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9341.00 ave 9341 max 9341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191847.0 ave 191847 max 191847 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383694.0 ave 383694 max 383694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383694 Ave neighs/atom = 612.92971 Neighbor list builds = 0 Dangerous builds = 0 626 -2617.23485143587 eV 2.35632591052539 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17