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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0 -41.08574 0) to (50.319549 41.08574 9.5955615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4043062 5.9761076 6.397041 Created 1318 atoms using lattice units in orthogonal box = (0 -41.08574 0) to (50.319549 41.08574 9.5955615) create_atoms CPU = 0.006 seconds 1318 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4043062 5.9761076 6.397041 Created 1324 atoms using lattice units in orthogonal box = (0 -41.08574 0) to (50.319549 41.08574 9.5955615) create_atoms CPU = 0.005 seconds 1324 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 26 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2642 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_020840179467_002#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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.537 | 5.537 | 5.537 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14222.403 0 -14222.403 68076.258 56 0 -15140.413 0 -15140.413 15630.711 Loop time of 11.2695 on 1 procs for 56 steps with 2642 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 = -14222.4028168318 -15140.400342485 -15140.4125688653 Force two-norm initial, final = 744.47306 0.56759025 Force max component initial, final = 176.68472 0.20966088 Final line search alpha, max atom move = 0.56689466 0.11885563 Iterations, force evaluations = 56 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.222 | 11.222 | 11.222 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017708 | 0.017708 | 0.017708 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02933 | | | 0.26 Nlocal: 2642 ave 2642 max 2642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6649 ave 6649 max 6649 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: 205868 ave 205868 max 205868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205868 Ave neighs/atom = 77.921272 Neighbor list builds = 0 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.537 | 5.537 | 5.537 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -15140.413 0 -15140.413 15630.711 39676.033 67 0 -15143.934 0 -15143.934 -14.304621 40025.774 Loop time of 1.47846 on 1 procs for 11 steps with 2642 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 = -15140.4125688653 -15143.9338289035 -15143.9338767518 Force two-norm initial, final = 797.29284 1.4515553 Force max component initial, final = 729.88874 0.44913428 Final line search alpha, max atom move = 0.00052344603 0.00023509756 Iterations, force evaluations = 11 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4632 | 1.4632 | 1.4632 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021726 | 0.0021726 | 0.0021726 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01309 | | | 0.89 Nlocal: 2642 ave 2642 max 2642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6650 ave 6650 max 6650 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: 203790 ave 203790 max 203790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203790 Ave neighs/atom = 77.134746 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.769 | 5.769 | 5.769 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15143.934 0 -15143.934 -14.304621 Loop time of 6.626e-06 on 1 procs for 0 steps with 2642 atoms 0.0% 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 | | 6.626e-06 | | |100.00 Nlocal: 2642 ave 2642 max 2642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6638 ave 6638 max 6638 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: 203504 ave 203504 max 203504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203504 Ave neighs/atom = 77.026495 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.769 | 5.769 | 5.769 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 -15143.934 -15143.934 50.362494 82.981187 9.5775156 -14.304621 -14.304621 -17.993569 -15.587712 -9.3325819 2.4010756 1784.3275 Loop time of 6.866e-06 on 1 procs for 0 steps with 2642 atoms 291.3% 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 | | 6.866e-06 | | |100.00 Nlocal: 2642 ave 2642 max 2642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6638 ave 6638 max 6638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101752 ave 101752 max 101752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203504 ave 203504 max 203504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203504 Ave neighs/atom = 77.026495 Neighbor list builds = 0 Dangerous builds = 0 2642 -15143.9338767518 eV 2.40107557206969 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13