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 = 3.5927866 3.5927866 3.5927866 Created orthogonal box = (0.0000000 -38.360463 0.0000000) to (27.124944 38.360463 5.0809675) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1863906 6.0569152 5.0809675 Created 456 atoms using lattice units in orthogonal box = (0.0000000 -38.360463 0.0000000) to (27.124944 38.360463 5.0809675) create_atoms CPU = 0.004 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1863906 6.0569152 5.0809675 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -38.360463 0.0000000) to (27.124944 38.360463 5.0809675) create_atoms CPU = 0.004 seconds 458 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 = 6.9840864 ghost atom cutoff = 6.9840864 binsize = 3.4920432, bins = 8 22 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 6.9840864150596245 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 912 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_396616545191_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 = 6.9840864 ghost atom cutoff = 6.9840864 binsize = 3.4920432, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9840864150596245 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) = 4.970 | 4.970 | 4.970 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2864.7938 0 -2864.7938 72189.774 106 0 -3190.4803 0 -3190.4803 5639.2971 Loop time of 4.86378 on 1 procs for 106 steps with 912 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 = -2864.793805841 -3190.4771081809 -3190.48028758452 Force two-norm initial, final = 565.87108 0.19033167 Force max component initial, final = 144.75309 0.033934966 Final line search alpha, max atom move = 1.0000000 0.033934966 Iterations, force evaluations = 106 205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7973 | 4.7973 | 4.7973 | 0.0 | 98.63 Neigh | 0.01719 | 0.01719 | 0.01719 | 0.0 | 0.35 Comm | 0.025072 | 0.025072 | 0.025072 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02426 | | | 0.50 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5203.00 ave 5203 max 5203 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: 121080.0 ave 121080 max 121080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121080 Ave neighs/atom = 132.76316 Neighbor list builds = 1 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 = 6.9840864 ghost atom cutoff = 6.9840864 binsize = 3.4920432, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9840864150596245 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.970 | 4.970 | 4.970 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106 0 -3190.4803 0 -3190.4803 5639.2971 10573.751 109 0 -3190.5604 0 -3190.5604 -1.6873408 10618.011 Loop time of 0.148346 on 1 procs for 3 steps with 912 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 = -3190.48028758452 -3190.56000722927 -3190.56042341695 Force two-norm initial, final = 64.984776 0.22597308 Force max component initial, final = 43.843817 0.099105627 Final line search alpha, max atom move = 0.00042951270 4.2567125e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14521 | 0.14521 | 0.14521 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074764 | 0.00074764 | 0.00074764 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002391 | | | 1.61 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5208.00 ave 5208 max 5208 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: 120788.0 ave 120788 max 120788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120788 Ave neighs/atom = 132.44298 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 = 6.9840864 ghost atom cutoff = 6.9840864 binsize = 3.4920432, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9840864150596245 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) = 5.108 | 5.108 | 5.108 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3190.5604 0 -3190.5604 -1.6873408 Loop time of 6.194e-06 on 1 procs for 0 steps with 912 atoms 177.6% 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 | | 6.194e-06 | | |100.00 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5194.00 ave 5194 max 5194 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: 120700.0 ave 120700 max 120700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120700 Ave neighs/atom = 132.34649 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 = 6.9840864 ghost atom cutoff = 6.9840864 binsize = 3.4920432, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9840864150596245 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) = 5.108 | 5.108 | 5.108 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 -3190.5604 -3190.5604 27.177416 76.802226 5.0869937 -1.6873408 -1.6873408 -1.1950804 11.105074 -14.972016 2.3591982 910.35784 Loop time of 7.929e-06 on 1 procs for 0 steps with 912 atoms 239.6% 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 | | 7.929e-06 | | |100.00 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5194.00 ave 5194 max 5194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60350.0 ave 60350 max 60350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120700.0 ave 120700 max 120700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120700 Ave neighs/atom = 132.34649 Neighbor list builds = 0 Dangerous builds = 0 912 -3190.56042341695 eV 2.35919824668233 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05