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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -51.068645 0.0000000) to (25.534323 51.068645 3.6110985) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0854916 4.0854916 3.6110985 Created 400 atoms using lattice units in orthogonal box = (0.0000000 -51.068645 0.0000000) to (25.534323 51.068645 3.6110985) create_atoms CPU = 0.002 seconds 400 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0854916 4.0854916 3.6110985 Created 402 atoms using lattice units in orthogonal box = (0.0000000 -51.068645 0.0000000) to (25.534323 51.068645 3.6110985) create_atoms CPU = 0.001 seconds 402 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 8 32 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 800 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_343168101490_001#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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 8 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.557 | 4.557 | 4.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3291.314 0 -3291.314 31026.065 56 0 -3383.96 0 -3383.96 5767.752 Loop time of 7.94908 on 1 procs for 56 steps with 800 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 = -3291.313961886 -3383.95725835818 -3383.95998605455 Force two-norm initial, final = 194.22806 0.18162658 Force max component initial, final = 67.171172 0.040631098 Final line search alpha, max atom move = 1.0000000 0.040631098 Iterations, force evaluations = 56 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8989 | 7.8989 | 7.8989 | 0.0 | 99.37 Neigh | 0.02459 | 0.02459 | 0.02459 | 0.0 | 0.31 Comm | 0.013958 | 0.013958 | 0.013958 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01159 | | | 0.15 Nlocal: 800.000 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5935.00 ave 5935 max 5935 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: 68904.0 ave 68904 max 68904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68904 Ave neighs/atom = 86.130000 Neighbor list builds = 2 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 8 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.557 | 4.557 | 4.557 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -3383.96 0 -3383.96 5767.752 9417.7685 70 0 -3384.3371 0 -3384.3371 -172.41912 9450.0947 Loop time of 1.22626 on 1 procs for 14 steps with 800 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 = -3383.95998605455 -3384.33463318505 -3384.3370526647 Force two-norm initial, final = 70.128845 2.0471858 Force max component initial, final = 64.822461 1.3677651 Final line search alpha, max atom move = 0.00041630948 0.00056941358 Iterations, force evaluations = 14 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2169 | 1.2169 | 1.2169 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019777 | 0.0019777 | 0.0019777 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007368 | | | 0.60 Nlocal: 800.000 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5935.00 ave 5935 max 5935 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: 68840.0 ave 68840 max 68840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68840 Ave neighs/atom = 86.050000 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 8 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.684 | 4.684 | 4.684 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3384.3371 0 -3384.3371 -172.41912 Loop time of 5.953e-06 on 1 procs for 0 steps with 800 atoms 201.6% 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 | | 5.953e-06 | | |100.00 Nlocal: 800.000 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4600.00 ave 4600 max 4600 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: 68832.0 ave 68832 max 68832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68832 Ave neighs/atom = 86.040000 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 8 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.684 | 4.684 | 4.684 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 -3384.3371 -3384.3371 25.468563 101.33382 3.6616539 -172.41912 -172.41912 -67.710871 -230.06779 -219.47871 2.2857078 209.51816 Loop time of 6.725e-06 on 1 procs for 0 steps with 800 atoms 267.7% 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 | | 6.725e-06 | | |100.00 Nlocal: 800.000 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4600.00 ave 4600 max 4600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34416.0 ave 34416 max 34416 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68832.0 ave 68832 max 68832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68832 Ave neighs/atom = 86.040000 Neighbor list builds = 0 Dangerous builds = 0 800 -3384.3370526647 eV 2.28570783538606 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09