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 = 3.6390874 3.6390874 3.6390874 Created orthogonal box = (0.0000000 -43.971260 0.0000000) to (53.853576 43.971260 8.9139073) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1640415 5.4211143 5.9426049 Created 1748 atoms using lattice units in orthogonal box = (0.0000000 -43.971260 0.0000000) to (53.853576 43.971260 8.9139073) create_atoms CPU = 0.002 seconds 1748 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1640415 5.4211143 5.9426049 Created 1754 atoms using lattice units in orthogonal box = (0.0000000 -43.971260 0.0000000) to (53.853576 43.971260 8.9139073) create_atoms CPU = 0.002 seconds 1754 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 12 19 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 3482 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_609260676108_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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 13.37 | 13.37 | 13.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8883.7308 0 -8883.7308 144212.5 67 0 -11388.906 0 -11388.906 -1742.6523 Loop time of 5.46149 on 1 procs for 67 steps with 3482 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 = -8883.73079993142 -11388.8975159179 -11388.9059085583 Force two-norm initial, final = 3210.2322 0.22539715 Force max component initial, final = 577.36645 0.0087594123 Final line search alpha, max atom move = 1.0000000 0.0087594123 Iterations, force evaluations = 67 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3141 | 5.3141 | 5.3141 | 0.0 | 97.30 Neigh | 0.10894 | 0.10894 | 0.10894 | 0.0 | 1.99 Comm | 0.019422 | 0.019422 | 0.019422 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01904 | | | 0.35 Nlocal: 3482.00 ave 3482 max 3482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14657.0 ave 14657 max 14657 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: 1.10190e+06 ave 1.1019e+06 max 1.1019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1101904 Ave neighs/atom = 316.45721 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.37 | 13.37 | 13.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -11388.906 0 -11388.906 -1742.6523 42216.436 70 0 -11388.959 0 -11388.959 -17.993708 42165.572 Loop time of 0.372182 on 1 procs for 3 steps with 3482 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 = -11388.9059085583 -11388.9589236746 -11388.9593597843 Force two-norm initial, final = 88.225244 0.85721066 Force max component initial, final = 75.070496 0.53227246 Final line search alpha, max atom move = 0.00022344109 0.00011893154 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36718 | 0.36718 | 0.36718 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082836 | 0.00082836 | 0.00082836 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004179 | | | 1.12 Nlocal: 3482.00 ave 3482 max 3482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14709.0 ave 14709 max 14709 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: 1.10365e+06 ave 1.10365e+06 max 1.10365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1103652 Ave neighs/atom = 316.95922 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.88 | 12.88 | 12.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11388.959 0 -11388.959 -17.993708 Loop time of 2.352e-06 on 1 procs for 0 steps with 3482 atoms 212.6% 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 | | 2.352e-06 | | |100.00 Nlocal: 3482.00 ave 3482 max 3482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14709.0 ave 14709 max 14709 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: 1.10386e+06 ave 1.10386e+06 max 1.10386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1103864 Ave neighs/atom = 317.02010 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.88 | 12.88 | 12.88 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 -11388.959 -11388.959 53.851457 87.812257 8.9167255 -17.993708 -17.993708 -17.490878 -20.194941 -16.295304 2.3678428 1523.1811 Loop time of 2.66e-06 on 1 procs for 0 steps with 3482 atoms 225.6% 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 | | 2.66e-06 | | |100.00 Nlocal: 3482.00 ave 3482 max 3482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14709.0 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 551932.0 ave 551932 max 551932 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.10386e+06 ave 1.10386e+06 max 1.10386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1103864 Ave neighs/atom = 317.02010 Neighbor list builds = 0 Dangerous builds = 0 3482 -11388.9593597843 eV 2.36784281792872 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06