LAMMPS (23 Jun 2022) 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 = 4.9101304 4.9101304 4.9101304 Created orthogonal box = (0 -49.589886 0) to (35.065345 49.589886 6.943973) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.188002 7.7788057 6.943973 Created 408 atoms using lattice units in orthogonal box = (0 -49.589886 0) to (35.065345 49.589886 6.943973) create_atoms CPU = 0.000 seconds 408 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.188002 7.7788057 6.943973 Created 410 atoms using lattice units in orthogonal box = (0 -49.589886 0) to (35.065345 49.589886 6.943973) create_atoms CPU = 0.000 seconds 410 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 10 26 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 7.777205354104 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 816 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_119135752160_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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 10 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.777205354104 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) = 4.537 | 4.537 | 4.537 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1509.3279 0 -1509.3279 67462.426 80 0 -1652.1446 0 -1652.1446 2030.8086 Loop time of 0.141411 on 1 procs for 80 steps with 816 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1509.32793585876 -1652.14300260734 -1652.14457078061 Force two-norm initial, final = 209.23277 0.069247758 Force max component initial, final = 58.055174 0.012033904 Final line search alpha, max atom move = 1 0.012033904 Iterations, force evaluations = 80 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13426 | 0.13426 | 0.13426 | 0.0 | 94.94 Neigh | 0.0035746 | 0.0035746 | 0.0035746 | 0.0 | 2.53 Comm | 0.001883 | 0.001883 | 0.001883 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001698 | | | 1.20 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56564 ave 56564 max 56564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56564 Ave neighs/atom = 69.318627 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 10 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.777205354104 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -1652.1446 0 -1652.1446 2030.8086 24149.561 88 0 -1652.2808 0 -1652.2808 75.182708 24244.214 Loop time of 0.0103974 on 1 procs for 8 steps with 816 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 = -1652.14457078061 -1652.28043049835 -1652.28079204448 Force two-norm initial, final = 56.742527 2.0213066 Force max component initial, final = 43.163134 1.4865316 Final line search alpha, max atom move = 0.0010998412 0.0016349487 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0096963 | 0.0096963 | 0.0096963 | 0.0 | 93.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001259 | 0.0001259 | 0.0001259 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005752 | | | 5.53 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57288 ave 57288 max 57288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57288 Ave neighs/atom = 70.205882 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 10 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.777205354104 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) = 4.724 | 4.724 | 4.724 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1652.2808 0 -1652.2808 75.182708 Loop time of 4.91e-07 on 1 procs for 0 steps with 816 atoms 203.7% 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 | | 4.91e-07 | | |100.00 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56064 ave 56064 max 56064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56064 Ave neighs/atom = 68.705882 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 10 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.777205354104 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) = 4.724 | 4.724 | 4.724 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 -1652.2808 -1652.2808 35.189558 99.686704 6.9112573 75.182708 75.182708 98.585287 61.570288 65.392549 3.2057053 1275.9716 Loop time of 5.31e-07 on 1 procs for 0 steps with 816 atoms 188.3% 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 | | 5.31e-07 | | |100.00 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28032 ave 28032 max 28032 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56064 ave 56064 max 56064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56064 Ave neighs/atom = 68.705882 Neighbor list builds = 0 Dangerous builds = 0 816 -1652.28079204448 eV 3.2057053334472 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00