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 = 3.6330168 3.6330168 3.6330168 Created orthogonal box = (0.0000000 -41.106526 0.0000000) to (5.1378616 41.106526 3.6330168) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1378616 5.1378616 3.6330168 Created 66 atoms using lattice units in orthogonal box = (0.0000000 -41.106526 0.0000000) to (5.1378616 41.106526 3.6330168) create_atoms CPU = 0.001 seconds 66 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1378616 5.1378616 3.6330168 Created 66 atoms using lattice units in orthogonal box = (0.0000000 -41.106526 0.0000000) to (5.1378616 41.106526 3.6330168) create_atoms CPU = 0.001 seconds 66 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 2 22 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 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 128 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_036303866285_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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 2 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.440 | 4.440 | 4.440 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -547.8698 0 -547.8698 -133.34694 1 0 -547.87014 0 -547.87014 -134.30455 Loop time of 0.00790207 on 1 procs for 1 steps with 128 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 = -547.869803158458 -547.869803158458 -547.870144019747 Force two-norm initial, final = 0.10584444 0.031312835 Force max component initial, final = 0.047792948 0.014293134 Final line search alpha, max atom move = 1.0000000 0.014293134 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0074676 | 0.0074676 | 0.0074676 | 0.0 | 94.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020593 | 0.00020593 | 0.00020593 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002286 | | | 2.89 Nlocal: 128.000 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390.00 ave 3390 max 3390 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: 22328.0 ave 22328 max 22328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22328 Ave neighs/atom = 174.43750 Neighbor list builds = 0 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 2 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.440 | 4.440 | 4.440 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -547.87014 0 -547.87014 -134.30455 1534.5837 2 0 -547.87015 0 -547.87015 -48.89171 1534.4977 Loop time of 0.00817656 on 1 procs for 1 steps with 128 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 = -547.870144019747 -547.870144019747 -547.870146785204 Force two-norm initial, final = 0.11461380 0.067851835 Force max component initial, final = 0.10706927 0.059973067 Final line search alpha, max atom move = 0.0093397478 0.00056013332 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0074605 | 0.0074605 | 0.0074605 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019933 | 0.00019933 | 0.00019933 | 0.0 | 2.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005168 | | | 6.32 Nlocal: 128.000 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390.00 ave 3390 max 3390 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: 22416.0 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 175.12500 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 2 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.578 | 4.578 | 4.578 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -547.87015 0 -547.87015 -48.89171 Loop time of 6.525e-06 on 1 procs for 0 steps with 128 atoms 168.6% 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 | | 6.525e-06 | | |100.00 Nlocal: 128.000 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390.00 ave 3390 max 3390 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: 22416.0 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 175.12500 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 2 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.578 | 4.578 | 4.578 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 -547.87015 -547.87015 5.1378048 82.213052 3.6328533 -48.89171 -48.89171 62.61748 -203.19105 -6.1015641 2.5687938 9.7868614e-05 Loop time of 7.347e-06 on 1 procs for 0 steps with 128 atoms 136.1% 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 | | 7.347e-06 | | |100.00 Nlocal: 128.000 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390.00 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11208.0 ave 11208 max 11208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22416.0 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22416 Ave neighs/atom = 175.12500 Neighbor list builds = 0 Dangerous builds = 0 128 -547.870146785204 eV 2.56879380246698 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00