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 = 3.6385685 3.6385685 3.6385685 Created orthogonal box = (0.0000000 -43.964990 0.0000000) to (53.845896 43.964990 8.9126361) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1633051 5.4203412 5.9417574 Created 1750 atoms using lattice units in orthogonal box = (0.0000000 -43.964990 0.0000000) to (53.845896 43.964990 8.9126361) create_atoms CPU = 0.002 seconds 1750 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1633051 5.4203412 5.9417574 Created 1756 atoms using lattice units in orthogonal box = (0.0000000 -43.964990 0.0000000) to (53.845896 43.964990 8.9126361) create_atoms CPU = 0.002 seconds 1756 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 12 19 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 3480 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_097471813275_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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 13.37 | 13.37 | 13.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10086.184 0 -10086.184 110955.44 63 0 -11812.76 0 -11812.76 -6214.5976 Loop time of 5.94485 on 1 procs for 63 steps with 3480 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10086.1842340808 -11812.7510268569 -11812.7599456689 Force two-norm initial, final = 2378.3727 0.26303051 Force max component initial, final = 394.15508 0.011716987 Final line search alpha, max atom move = 1.0000000 0.011716987 Iterations, force evaluations = 63 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7744 | 5.7744 | 5.7744 | 0.0 | 97.13 Neigh | 0.1201 | 0.1201 | 0.1201 | 0.0 | 2.02 Comm | 0.025318 | 0.025318 | 0.025318 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.025 | | | 0.42 Nlocal: 3480.00 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14747.0 ave 14747 max 14747 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: 1.10295e+06 ave 1.10295e+06 max 1.10295e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1102952 Ave neighs/atom = 316.94023 Neighbor list builds = 2 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.37 | 13.37 | 13.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -11812.76 0 -11812.76 -6214.5976 42198.378 67 0 -11813.201 0 -11813.201 -111.01996 42017.763 Loop time of 0.358616 on 1 procs for 4 steps with 3480 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 = -11812.7599456689 -11813.1981784548 -11813.2005765099 Force two-norm initial, final = 292.54274 8.2510209 Force max component initial, final = 213.07146 7.6358232 Final line search alpha, max atom move = 6.5418549e-05 0.00049952448 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35343 | 0.35343 | 0.35343 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00076569 | 0.00076569 | 0.00076569 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004422 | | | 1.23 Nlocal: 3480.00 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14752.0 ave 14752 max 14752 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: 1.10421e+06 ave 1.10421e+06 max 1.10421e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1104208 Ave neighs/atom = 317.30115 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.88 | 12.88 | 12.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11813.201 0 -11813.201 -111.01996 Loop time of 2.335e-06 on 1 procs for 0 steps with 3480 atoms 214.1% 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 | | 2.335e-06 | | |100.00 Nlocal: 3480.00 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14752.0 ave 14752 max 14752 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: 1.10498e+06 ave 1.10498e+06 max 1.10498e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1104984 Ave neighs/atom = 317.52414 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.88 | 12.88 | 12.88 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 -11813.201 -11813.201 53.773531 87.664439 8.9133492 -111.01996 -111.01996 59.629325 -290.28178 -102.40744 2.3710905 1470.8968 Loop time of 2.986e-06 on 1 procs for 0 steps with 3480 atoms 301.4% 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 | | 2.986e-06 | | |100.00 Nlocal: 3480.00 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14752.0 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 552492.0 ave 552492 max 552492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.10498e+06 ave 1.10498e+06 max 1.10498e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1104984 Ave neighs/atom = 317.52414 Neighbor list builds = 0 Dangerous builds = 0 3480 -11813.2005765099 eV 2.37109050332609 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07