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 = 2.8669658 2.8669658 2.8669658 Created orthogonal box = (0.0000000 -49.657304 0.0000000) to (20.272509 49.657304 7.0226033) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8654023 4.3036330 4.6817355 Created 600 atoms using lattice units in orthogonal box = (0.0000000 -49.657304 0.0000000) to (20.272509 49.657304 7.0226033) create_atoms CPU = 0.001 seconds 600 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8654023 4.3036330 4.6817355 Created 602 atoms using lattice units in orthogonal box = (0.0000000 -49.657304 0.0000000) to (20.272509 49.657304 7.0226033) create_atoms CPU = 0.001 seconds 602 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 27 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 1192 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_677715648236_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.478 | 5.478 | 5.478 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3249.0269 0 -3249.0269 622623.25 151 0 -4792.2882 0 -4792.2882 -67879.348 Loop time of 2.62394 on 1 procs for 151 steps with 1192 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3249.02688332184 -4792.28403059899 -4792.28815110954 Force two-norm initial, final = 7757.5762 0.17024356 Force max component initial, final = 2735.8433 0.023616102 Final line search alpha, max atom move = 1.0000000 0.023616102 Iterations, force evaluations = 151 287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5752 | 2.5752 | 2.5752 | 0.0 | 98.14 Neigh | 0.016116 | 0.016116 | 0.016116 | 0.0 | 0.61 Comm | 0.017568 | 0.017568 | 0.017568 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01508 | | | 0.57 Nlocal: 1192.00 ave 1192 max 1192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6501.00 ave 6501 max 6501 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: 187112.0 ave 187112 max 187112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187112 Ave neighs/atom = 156.97315 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.097 | 5.097 | 5.097 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151 0 -4792.2882 0 -4792.2882 -67879.348 14139.003 216 0 -4814.9781 0 -4814.9781 -311.35377 13185.191 Loop time of 0.79863 on 1 procs for 65 steps with 1192 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 = -4792.28815110956 -4814.97355608053 -4814.97810734581 Force two-norm initial, final = 1044.5088 8.2284204 Force max component initial, final = 663.37730 4.5931462 Final line search alpha, max atom move = 0.00021754466 0.00099921444 Iterations, force evaluations = 65 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73794 | 0.73794 | 0.73794 | 0.0 | 92.40 Neigh | 0.035535 | 0.035535 | 0.035535 | 0.0 | 4.45 Comm | 0.0045308 | 0.0045308 | 0.0045308 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02063 | | | 2.58 Nlocal: 1192.00 ave 1192 max 1192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6638.00 ave 6638 max 6638 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: 196432.0 ave 196432 max 196432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196432 Ave neighs/atom = 164.79195 Neighbor list builds = 3 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.618 | 5.618 | 5.618 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4814.9781 0 -4814.9781 -311.35377 Loop time of 1.912e-06 on 1 procs for 0 steps with 1192 atoms 104.6% 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 | | 1.912e-06 | | |100.00 Nlocal: 1192.00 ave 1192 max 1192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6638.00 ave 6638 max 6638 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: 196584.0 ave 196584 max 196584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196584 Ave neighs/atom = 164.91946 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.618 | 5.618 | 5.618 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 -4814.9781 -4814.9781 19.858156 96.38766 6.8885226 -311.35377 -311.35377 -546.72079 -462.75872 75.418217 2.3085574 5147.3252 Loop time of 1.824e-06 on 1 procs for 0 steps with 1192 atoms 164.5% 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 | | 1.824e-06 | | |100.00 Nlocal: 1192.00 ave 1192 max 1192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6638.00 ave 6638 max 6638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98292.0 ave 98292 max 98292 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196584.0 ave 196584 max 196584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196584 Ave neighs/atom = 164.91946 Neighbor list builds = 0 Dangerous builds = 0 1192 -4814.97810734581 eV 2.30855741303288 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03