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 = 3.6584048 3.6584048 3.6584048 Created orthogonal box = (0.0000000 -52.252472 0.0000000) to (36.948078 52.252472 5.1737657) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7957769 4.6105123 5.1737657 Created 810 atoms using lattice units in orthogonal box = (0.0000000 -52.252472 0.0000000) to (36.948078 52.252472 5.1737657) create_atoms CPU = 0.002 seconds 810 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7957769 4.6105123 5.1737657 Created 818 atoms using lattice units in orthogonal box = (0.0000000 -52.252472 0.0000000) to (36.948078 52.252472 5.1737657) create_atoms CPU = 0.001 seconds 818 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 = 11 29 2 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 2 atoms, new total = 1626 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_249706810527_005#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 = 11 29 2 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) = 5.526 | 5.526 | 5.526 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4785.7373 0 -4785.7373 183188.03 656 0 -6405.3959 0 -6405.3959 -64865.293 Loop time of 15.5425 on 1 procs for 656 steps with 1626 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4785.73728016356 -6405.39029625542 -6405.39588917398 Force two-norm initial, final = 2304.4217 0.24746184 Force max component initial, final = 403.06964 0.051941387 Final line search alpha, max atom move = 0.93025008 0.048318480 Iterations, force evaluations = 656 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.11 | 15.11 | 15.11 | 0.0 | 97.22 Neigh | 0.21787 | 0.21787 | 0.21787 | 0.0 | 1.40 Comm | 0.11139 | 0.11139 | 0.11139 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1032 | | | 0.66 Nlocal: 1626.00 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8202.00 ave 8202 max 8202 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: 219732.0 ave 219732 max 219732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219732 Ave neighs/atom = 135.13653 Neighbor list builds = 15 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 = 11 29 2 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 : 656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.531 | 5.531 | 5.531 Mbytes Step Temp E_pair E_mol TotEng Press Volume 656 0 -6405.3959 0 -6405.3959 -64865.293 19977.238 697 0 -6435.4192 0 -6435.4192 178.17346 19040.206 Loop time of 0.571798 on 1 procs for 41 steps with 1626 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6405.39588917397 -6435.41798865739 -6435.41917691241 Force two-norm initial, final = 1489.6518 6.4822487 Force max component initial, final = 1208.7371 5.3415805 Final line search alpha, max atom move = 0.00039827910 0.0021274399 Iterations, force evaluations = 41 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55015 | 0.55015 | 0.55015 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031719 | 0.0031719 | 0.0031719 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01848 | | | 3.23 Nlocal: 1626.00 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8290.00 ave 8290 max 8290 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: 219740.0 ave 219740 max 219740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219740 Ave neighs/atom = 135.14145 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 = 11 29 2 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) = 5.671 | 5.671 | 5.671 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6435.4192 0 -6435.4192 178.17346 Loop time of 2.344e-06 on 1 procs for 0 steps with 1626 atoms 128.0% 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 | | 2.344e-06 | | |100.00 Nlocal: 1626.00 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8610.00 ave 8610 max 8610 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: 230288.0 ave 230288 max 230288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230288 Ave neighs/atom = 141.62854 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 = 11 29 2 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) = 5.671 | 5.671 | 5.671 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 -6435.4192 -6435.4192 36.59974 104.68169 4.969617 178.17346 178.17346 445.24048 2.2869271 86.992987 2.2416413 4985.4459 Loop time of 2.223e-06 on 1 procs for 0 steps with 1626 atoms 224.9% 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 | | 2.223e-06 | | |100.00 Nlocal: 1626.00 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8610.00 ave 8610 max 8610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115144.0 ave 115144 max 115144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230288.0 ave 230288 max 230288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230288 Ave neighs/atom = 141.62854 Neighbor list builds = 0 Dangerous builds = 0 1626 -6435.41917691241 eV 2.24164125756053 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16