LAMMPS (23 Jun 2022) 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 = 4.0732911 4.0732911 4.0732911 Created orthogonal box = (0 -51.844532 0) to (36.65962 51.844532 5.7605036) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7888186 7.0406155 5.7605036 Created 648 atoms using lattice units in orthogonal box = (0 -51.844532 0) to (36.65962 51.844532 5.7605036) create_atoms CPU = 0.001 seconds 648 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7888186 7.0406155 5.7605036 Created 650 atoms using lattice units in orthogonal box = (0 -51.844532 0) to (36.65962 51.844532 5.7605036) create_atoms CPU = 0.001 seconds 650 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 6 17 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 12.3491 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1298 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_111986436268_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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 6 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 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) = 7.119 | 7.119 | 7.119 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3564.1 0 -3564.1 37827.316 143 0 -3889.2982 0 -3889.2982 3202.9422 Loop time of 3.3396 on 1 procs for 143 steps with 1298 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.09997119762 -3889.29461010471 -3889.29820701336 Force two-norm initial, final = 409.19264 0.20776145 Force max component initial, final = 108.22728 0.034973031 Final line search alpha, max atom move = 1 0.034973031 Iterations, force evaluations = 143 263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2901 | 3.2901 | 3.2901 | 0.0 | 98.52 Neigh | 0.031312 | 0.031312 | 0.031312 | 0.0 | 0.94 Comm | 0.012251 | 0.012251 | 0.012251 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005938 | | | 0.18 Nlocal: 1298 ave 1298 max 1298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12831 ave 12831 max 12831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598792 ave 598792 max 598792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598792 Ave neighs/atom = 461.31895 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 6 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.119 | 7.119 | 7.119 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143 0 -3889.2982 0 -3889.2982 3202.9422 21896.836 150 0 -3890.0614 0 -3890.0614 -18.604509 21962.073 Loop time of 0.126083 on 1 procs for 7 steps with 1298 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3889.29820701334 -3890.06134240918 -3890.06136187718 Force two-norm initial, final = 199.60309 0.61912802 Force max component initial, final = 153.25776 0.31405018 Final line search alpha, max atom move = 0.002005996 0.0006299834 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12418 | 0.12418 | 0.12418 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043147 | 0.00043147 | 0.00043147 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001473 | | | 1.17 Nlocal: 1298 ave 1298 max 1298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12773 ave 12773 max 12773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 599316 ave 599316 max 599316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 599316 Ave neighs/atom = 461.72265 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 6 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 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) = 7.376 | 7.376 | 7.376 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3890.0614 0 -3890.0614 -18.604509 Loop time of 6.81e-07 on 1 procs for 0 steps with 1298 atoms 293.7% 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 | | 6.81e-07 | | |100.00 Nlocal: 1298 ave 1298 max 1298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 599492 ave 599492 max 599492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 599492 Ave neighs/atom = 461.85824 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 6 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 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) = 7.376 | 7.376 | 7.376 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 -3890.0614 -3890.0614 36.864946 103.1783 5.7739282 -18.604509 -18.604509 -23.038899 -19.715933 -13.058694 2.6994855 1694.4721 Loop time of 1.092e-06 on 1 procs for 0 steps with 1298 atoms 274.7% 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 | | 1.092e-06 | | |100.00 Nlocal: 1298 ave 1298 max 1298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 299746 ave 299746 max 299746 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 599492 ave 599492 max 599492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 599492 Ave neighs/atom = 461.85824 Neighbor list builds = 0 Dangerous builds = 0 1298 -3890.06136187718 eV 2.69948552467431 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03