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 = 3.6580991 3.6580991 3.6580991 Created orthogonal box = (0.0000000 -48.530169 0.0000000) to (29.718538 48.530169 8.9604763) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4033705 5.5147920 5.9736509 Created 1039 atoms using lattice units in orthogonal box = (0.0000000 -48.530169 0.0000000) to (29.718538 48.530169 8.9604763) create_atoms CPU = 0.001 seconds 1039 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4033705 5.5147920 5.9736509 Created 1063 atoms using lattice units in orthogonal box = (0.0000000 -48.530169 0.0000000) to (29.718538 48.530169 8.9604763) create_atoms CPU = 0.001 seconds 1063 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 27 3 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2102 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_634187028437_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.555 | 5.555 | 5.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8153.886 0 -8153.886 218.70987 821 0 -8251.4053 0 -8251.4053 -65205.601 Loop time of 22.5315 on 1 procs for 821 steps with 2102 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 = -8153.88596561362 -8251.39752488558 -8251.40531501087 Force two-norm initial, final = 11.685997 0.34664725 Force max component initial, final = 1.2836011 0.14208950 Final line search alpha, max atom move = 0.70663651 0.10040563 Iterations, force evaluations = 821 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.055 | 22.055 | 22.055 | 0.0 | 97.89 Neigh | 0.23369 | 0.23369 | 0.23369 | 0.0 | 1.04 Comm | 0.10704 | 0.10704 | 0.10704 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1355 | | | 0.60 Nlocal: 2102.00 ave 2102 max 2102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395.00 ave 7395 max 7395 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: 284986.0 ave 284986 max 284986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284986 Ave neighs/atom = 135.57850 Neighbor list builds = 12 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.557 | 5.557 | 5.557 Mbytes Step Temp E_pair E_mol TotEng Press Volume 821 0 -8251.4053 0 -8251.4053 -65205.601 25846.416 851 0 -8284.5296 0 -8284.5296 -6.6896732 24621.443 Loop time of 0.427803 on 1 procs for 30 steps with 2102 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 = -8251.40531501093 -8284.52557469452 -8284.52955759864 Force two-norm initial, final = 1898.9318 12.115554 Force max component initial, final = 1294.4973 7.8255384 Final line search alpha, max atom move = 0.00050626264 0.0039617777 Iterations, force evaluations = 30 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41515 | 0.41515 | 0.41515 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017633 | 0.0017633 | 0.0017633 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01089 | | | 2.54 Nlocal: 2102.00 ave 2102 max 2102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7382.00 ave 7382 max 7382 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: 284566.0 ave 284566 max 284566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284566 Ave neighs/atom = 135.37869 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.077 | 6.077 | 6.077 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8284.5296 0 -8284.5296 -6.6896732 Loop time of 2.116e-06 on 1 procs for 0 steps with 2102 atoms 141.8% 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 | | 2.116e-06 | | |100.00 Nlocal: 2102.00 ave 2102 max 2102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672.00 ave 7672 max 7672 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: 299018.0 ave 299018 max 299018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299018 Ave neighs/atom = 142.25404 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.077 | 6.077 | 6.077 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 -8284.5296 -8284.5296 28.943027 97.535733 8.7217938 -6.6896732 -6.6896732 -25.629104 -490.10211 495.66219 2.183349 5284.9389 Loop time of 2.495e-06 on 1 procs for 0 steps with 2102 atoms 240.5% 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 | | 2.495e-06 | | |100.00 Nlocal: 2102.00 ave 2102 max 2102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672.00 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149509.0 ave 149509 max 149509 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 299018.0 ave 299018 max 299018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299018 Ave neighs/atom = 142.25404 Neighbor list builds = 0 Dangerous builds = 0 2102 -7987.26130413301 eV 2.18334901105247 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23