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 = 3.6406460 3.6406460 3.6406460 Created orthogonal box = (0.0000000 -63.057839 0.0000000) to (25.743255 63.057839 8.9177251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1783812 5.4650127 5.9451500 Created 1194 atoms using lattice units in orthogonal box = (0.0000000 -63.057839 0.0000000) to (25.743255 63.057839 8.9177251) create_atoms CPU = 0.002 seconds 1194 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1783812 5.4650127 5.9451500 Created 1202 atoms using lattice units in orthogonal box = (0.0000000 -63.057839 0.0000000) to (25.743255 63.057839 8.9177251) create_atoms CPU = 0.002 seconds 1202 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 = 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2396 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_945018740343_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 = 6 27 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) = 7.781 | 7.781 | 7.781 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7637.6135 0 -7637.6135 27824.739 92 0 -7828.1016 0 -7828.1016 1991.1415 Loop time of 13.5071 on 1 procs for 92 steps with 2396 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7637.613507326 -7828.0947168301 -7828.10157560625 Force two-norm initial, final = 454.08018 0.21885728 Force max component initial, final = 138.56885 0.010775720 Final line search alpha, max atom move = 1.0000000 0.010775720 Iterations, force evaluations = 92 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.331 | 13.331 | 13.331 | 0.0 | 98.70 Neigh | 0.12367 | 0.12367 | 0.12367 | 0.0 | 0.92 Comm | 0.028175 | 0.028175 | 0.028175 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02403 | | | 0.18 Nlocal: 2396.00 ave 2396 max 2396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12584.0 ave 12584 max 12584 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: 761628.0 ave 761628 max 761628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 761628 Ave neighs/atom = 317.87479 Neighbor list builds = 3 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 = 6 27 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.785 | 7.785 | 7.785 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -7828.1016 0 -7828.1016 1991.1415 28952.536 95 0 -7828.2089 0 -7828.2089 291.326 28986.35 Loop time of 0.438729 on 1 procs for 3 steps with 2396 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 = -7828.10157560648 -7828.20414242768 -7828.20886172687 Force two-norm initial, final = 90.459962 9.8281230 Force max component initial, final = 86.261280 8.1125347 Final line search alpha, max atom move = 9.3609043e-05 0.00075940661 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43587 | 0.43587 | 0.43587 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050821 | 0.00050821 | 0.00050821 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002351 | | | 0.54 Nlocal: 2396.00 ave 2396 max 2396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12827.0 ave 12827 max 12827 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: 761536.0 ave 761536 max 761536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 761536 Ave neighs/atom = 317.83639 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 = 6 27 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) = 7.923 | 7.923 | 7.923 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7828.2089 0 -7828.2089 291.326 Loop time of 2.098e-06 on 1 procs for 0 steps with 2396 atoms 190.7% 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 | | 2.098e-06 | | |100.00 Nlocal: 2396.00 ave 2396 max 2396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12842.0 ave 12842 max 12842 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: 761224.0 ave 761224 max 761224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 761224 Ave neighs/atom = 317.70618 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 = 6 27 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) = 7.923 | 7.923 | 7.923 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 -7828.2089 -7828.2089 25.716812 126.40738 8.9166966 291.326 291.326 254.79003 449.44518 169.7428 2.3175714 893.837 Loop time of 2.305e-06 on 1 procs for 0 steps with 2396 atoms 216.9% 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 | | 2.305e-06 | | |100.00 Nlocal: 2396.00 ave 2396 max 2396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12842.0 ave 12842 max 12842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380612.0 ave 380612 max 380612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 761224.0 ave 761224 max 761224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 761224 Ave neighs/atom = 317.70618 Neighbor list builds = 0 Dangerous builds = 0 2396 -7828.20886172687 eV 2.31757142969646 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15