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 = 3.3901167 3.3901167 3.3901167 Created orthogonal box = (0.0000000 -40.681400 0.0000000) to (14.383047 40.681400 4.7943490) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7943490 5.6501944 4.7943490 Created 144 atoms using lattice units in orthogonal box = (0.0000000 -40.681400 0.0000000) to (14.383047 40.681400 4.7943490) create_atoms CPU = 0.001 seconds 144 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7943490 5.6501944 4.7943490 Created 146 atoms using lattice units in orthogonal box = (0.0000000 -40.681400 0.0000000) to (14.383047 40.681400 4.7943490) create_atoms CPU = 0.000 seconds 146 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 2 8 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 288 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 2 8 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 6.634 | 6.634 | 6.634 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 231783.4 0 231783.4 2.7893123e+08 179 0 -10172.827 0 -10172.827 218285.12 Loop time of 2.21014 on 1 procs for 179 steps with 288 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 = 231783.403612862 -10172.8169239258 -10172.8269262639 Force two-norm initial, final = 1482013.4 1.7928966 Force max component initial, final = 425763.73 0.63400605 Final line search alpha, max atom move = 0.12053169 0.076417819 Iterations, force evaluations = 179 341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0831 | 2.0831 | 2.0831 | 0.0 | 94.25 Neigh | 0.066071 | 0.066071 | 0.066071 | 0.0 | 2.99 Comm | 0.047711 | 0.047711 | 0.047711 | 0.0 | 2.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01331 | | | 0.60 Nlocal: 288.000 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15520.0 ave 15520 max 15520 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: 536494.0 ave 536494 max 536494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536494 Ave neighs/atom = 1862.8264 Neighbor list builds = 3 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 2 8 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.634 | 6.634 | 6.634 Mbytes Step Temp E_pair E_mol TotEng Press Volume 179 0 -10172.827 0 -10172.827 218285.12 5610.5627 903 0 -10405.088 0 -10405.088 1053.4789 5590.4417 Loop time of 7.06454 on 1 procs for 724 steps with 288 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 = -10172.8269262639 -10405.0798215337 -10405.0882706053 Force two-norm initial, final = 2667.5597 31.732387 Force max component initial, final = 2125.4036 16.990683 Final line search alpha, max atom move = 2.8835533e-05 0.00048993539 Iterations, force evaluations = 724 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4383 | 6.4383 | 6.4383 | 0.0 | 91.13 Neigh | 0.046462 | 0.046462 | 0.046462 | 0.0 | 0.66 Comm | 0.11943 | 0.11943 | 0.11943 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4604 | | | 6.52 Nlocal: 288.000 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16253.0 ave 16253 max 16253 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: 533422.0 ave 533422 max 533422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533422 Ave neighs/atom = 1852.1597 Neighbor list builds = 2 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 2 9 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 9.890 | 9.890 | 9.890 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10405.088 0 -10405.088 1053.4789 Loop time of 1.94e-06 on 1 procs for 0 steps with 288 atoms 154.6% 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 | | 1.94e-06 | | |100.00 Nlocal: 288.000 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15867.0 ave 15867 max 15867 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: 538580.0 ave 538580 max 538580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538580 Ave neighs/atom = 1870.0694 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 2 9 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 9.890 | 9.890 | 9.890 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 -10405.088 -10405.088 12.985264 83.627762 5.1480748 1053.4789 1053.4789 4396.1749 1952.5651 -3188.3032 2.7897004 1905.5234 Loop time of 2.65e-06 on 1 procs for 0 steps with 288 atoms 226.4% 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 | | 2.65e-06 | | |100.00 Nlocal: 288.000 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15867.0 ave 15867 max 15867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269290.0 ave 269290 max 269290 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538580.0 ave 538580 max 538580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538580 Ave neighs/atom = 1870.0694 Neighbor list builds = 0 Dangerous builds = 0 288 -10405.0882706052 eV 2.78970044737665 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09