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 = 3.6056636 3.6056636 3.6056636 Created orthogonal box = (0.0000000 -40.312544 0.0000000) to (19.749033 40.312544 8.8320359) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2664087 4.8375053 5.8880240 Created 600 atoms using lattice units in orthogonal box = (0.0000000 -40.312544 0.0000000) to (19.749033 40.312544 8.8320359) create_atoms CPU = 0.001 seconds 600 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2664087 4.8375053 5.8880240 Created 612 atoms using lattice units in orthogonal box = (0.0000000 -40.312544 0.0000000) to (19.749033 40.312544 8.8320359) create_atoms CPU = 0.001 seconds 612 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 6 22 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 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1206 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_960699513424_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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 6 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 5.440 | 5.440 | 5.440 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1083081 0 1083081 3.3846934e+08 267 0 -5043.4161 0 -5043.4161 22819.779 Loop time of 5.15887 on 1 procs for 267 steps with 1206 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 = 1083081.01205138 -5043.41114027862 -5043.41609388424 Force two-norm initial, final = 5690578.3 0.29064376 Force max component initial, final = 1642892.2 0.062127802 Final line search alpha, max atom move = 0.92895583 0.057713984 Iterations, force evaluations = 267 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0031 | 5.0031 | 5.0031 | 0.0 | 96.98 Neigh | 0.10117 | 0.10117 | 0.10117 | 0.0 | 1.96 Comm | 0.026686 | 0.026686 | 0.026686 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02794 | | | 0.54 Nlocal: 1206.00 ave 1206 max 1206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5759.00 ave 5759 max 5759 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: 193564.0 ave 193564 max 193564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193564 Ave neighs/atom = 160.50083 Neighbor list builds = 8 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 6 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.058 | 5.058 | 5.058 Mbytes Step Temp E_pair E_mol TotEng Press Volume 267 0 -5043.4161 0 -5043.4161 22819.779 14062.964 343 0 -5062.4753 0 -5062.4753 -213.6859 14300.594 Loop time of 0.828307 on 1 procs for 76 steps with 1206 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 = -5043.41609388423 -5062.47105969492 -5062.4752773862 Force two-norm initial, final = 729.32096 7.9028195 Force max component initial, final = 689.05009 4.6447468 Final line search alpha, max atom move = 8.3311637e-05 0.00038696146 Iterations, force evaluations = 76 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78028 | 0.78028 | 0.78028 | 0.0 | 94.20 Neigh | 0.023469 | 0.023469 | 0.023469 | 0.0 | 2.83 Comm | 0.0040289 | 0.0040289 | 0.0040289 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02053 | | | 2.48 Nlocal: 1206.00 ave 1206 max 1206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5592.00 ave 5592 max 5592 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: 192068.0 ave 192068 max 192068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192068 Ave neighs/atom = 159.26036 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 6 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 5.194 | 5.194 | 5.194 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5062.4753 0 -5062.4753 -213.6859 Loop time of 3.153e-06 on 1 procs for 0 steps with 1206 atoms 158.6% 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 | | 3.153e-06 | | |100.00 Nlocal: 1206.00 ave 1206 max 1206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5579.00 ave 5579 max 5579 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: 192164.0 ave 192164 max 192164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192164 Ave neighs/atom = 159.33997 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 6 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 5.194 | 5.194 | 5.194 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 -5062.4753 -5062.4753 19.71467 78.385005 9.2540444 -213.6859 -213.6859 -519.47183 -333.85355 212.26767 2.3152242 2017.808 Loop time of 2.394e-06 on 1 procs for 0 steps with 1206 atoms 208.9% 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 | | 2.394e-06 | | |100.00 Nlocal: 1206.00 ave 1206 max 1206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5579.00 ave 5579 max 5579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96082.0 ave 96082 max 96082 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192164.0 ave 192164 max 192164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192164 Ave neighs/atom = 159.33997 Neighbor list builds = 0 Dangerous builds = 0 1206 -5062.4752773862 eV 2.31522419996064 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06