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 = 3.6583648 3.6583648 3.6583648 Created orthogonal box = (0.0000000 -44.355316 0.0000000) to (36.215964 44.355316 8.9611271) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1737092 5.1295264 5.9740848 Created 1174 atoms using lattice units in orthogonal box = (0.0000000 -44.355316 0.0000000) to (36.215964 44.355316 8.9611271) create_atoms CPU = 0.001 seconds 1174 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1737092 5.1295264 5.9740848 Created 1182 atoms using lattice units in orthogonal box = (0.0000000 -44.355316 0.0000000) to (36.215964 44.355316 8.9611271) create_atoms CPU = 0.001 seconds 1182 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 = 10 25 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 = 2356 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_737567242631_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 = 10 25 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) = 5.963 | 5.963 | 5.963 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8832.9876 0 -8832.9876 70093.053 669 0 -9503.0186 0 -9503.0186 -46555.227 Loop time of 19.6956 on 1 procs for 669 steps with 2356 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 = -8832.98756940614 -9503.00973348037 -9503.01864606264 Force two-norm initial, final = 879.37589 0.33161517 Force max component initial, final = 196.25289 0.082846030 Final line search alpha, max atom move = 0.89602848 0.074232402 Iterations, force evaluations = 669 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.252 | 19.252 | 19.252 | 0.0 | 97.75 Neigh | 0.23704 | 0.23704 | 0.23704 | 0.0 | 1.20 Comm | 0.087467 | 0.087467 | 0.087467 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1194 | | | 0.61 Nlocal: 2356.00 ave 2356 max 2356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7780.00 ave 7780 max 7780 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: 324990.0 ave 324990 max 324990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324990 Ave neighs/atom = 137.94143 Neighbor list builds = 11 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 = 10 25 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 : 669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.964 | 5.964 | 5.964 Mbytes Step Temp E_pair E_mol TotEng Press Volume 669 0 -9503.0186 0 -9503.0186 -46555.227 28789.781 706 0 -9531.9457 0 -9531.9457 -555.94011 27935.19 Loop time of 0.619266 on 1 procs for 37 steps with 2356 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 = -9503.01864606264 -9531.9392266475 -9531.94571487501 Force two-norm initial, final = 1691.3404 17.989676 Force max component initial, final = 1313.2737 11.702371 Final line search alpha, max atom move = 8.2617661e-05 0.00096682256 Iterations, force evaluations = 37 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55936 | 0.55936 | 0.55936 | 0.0 | 90.33 Neigh | 0.042525 | 0.042525 | 0.042525 | 0.0 | 6.87 Comm | 0.0026293 | 0.0026293 | 0.0026293 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01475 | | | 2.38 Nlocal: 2356.00 ave 2356 max 2356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7783.00 ave 7783 max 7783 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: 331758.0 ave 331758 max 331758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331758 Ave neighs/atom = 140.81409 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 24 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) = 6.101 | 6.101 | 6.101 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9531.9457 0 -9531.9457 -555.94011 Loop time of 1.796e-06 on 1 procs for 0 steps with 2356 atoms 167.0% 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 | | 1.796e-06 | | |100.00 Nlocal: 2356.00 ave 2356 max 2356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7725.00 ave 7725 max 7725 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: 332086.0 ave 332086 max 332086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332086 Ave neighs/atom = 140.95331 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 = 10 24 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) = 6.101 | 6.101 | 6.101 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 -9531.9457 -9531.9457 35.567905 86.000185 9.1325897 -555.94011 -555.94011 -499.64003 -650.66332 -517.51698 2.2058516 5638.8942 Loop time of 2.52e-06 on 1 procs for 0 steps with 2356 atoms 198.4% 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 | | 2.52e-06 | | |100.00 Nlocal: 2356.00 ave 2356 max 2356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7725.00 ave 7725 max 7725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166043.0 ave 166043 max 166043 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332086.0 ave 332086 max 332086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332086 Ave neighs/atom = 140.95331 Neighbor list builds = 0 Dangerous builds = 0 2356 -9531.945714875 eV 2.20585155909459 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20