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 = 4.9101304 4.9101304 4.9101304 Created orthogonal box = (0 -93.936326 0) to (54.234163 93.936326 8.5045953) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.0017618 7.1863856 8.5045953 Created 1463 atoms using lattice units in orthogonal box = (0 -93.936326 0) to (54.234163 93.936326 8.5045953) create_atoms CPU = 0.001 seconds 1463 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 8.0017618 7.1863856 8.5045953 Created 1465 atoms using lattice units in orthogonal box = (0 -93.936326 0) to (54.234163 93.936326 8.5045953) create_atoms CPU = 0.001 seconds 1465 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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 14 49 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 7.777205354104 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 2924 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_119135752160_005#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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 14 49 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.777205354104 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) = 5.716 | 5.716 | 5.716 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5692.8162 0 -5692.8162 27230.918 128 0 -5925.6787 0 -5925.6787 316.4148 Loop time of 0.836428 on 1 procs for 128 steps with 2924 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5692.81615795474 -5925.67384083045 -5925.67866718234 Force two-norm initial, final = 233.12903 0.12720797 Force max component initial, final = 50.930374 0.038007551 Final line search alpha, max atom move = 1 0.038007551 Iterations, force evaluations = 128 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76776 | 0.76776 | 0.76776 | 0.0 | 91.79 Neigh | 0.053323 | 0.053323 | 0.053323 | 0.0 | 6.38 Comm | 0.0065049 | 0.0065049 | 0.0065049 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008835 | | | 1.06 Nlocal: 2924 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 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: 211142 ave 211142 max 211142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211142 Ave neighs/atom = 72.209986 Neighbor list builds = 7 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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 14 49 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.777205354104 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.716 | 5.716 | 5.716 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128 0 -5925.6787 0 -5925.6787 316.4148 86654.309 131 0 -5925.7141 0 -5925.7141 94.454063 86701.416 Loop time of 0.0207458 on 1 procs for 3 steps with 2924 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5925.67866718235 -5925.7122334031 -5925.71412743975 Force two-norm initial, final = 37.063763 10.534467 Force max component initial, final = 35.275381 9.7383955 Final line search alpha, max atom move = 0.00014242227 0.0013869644 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019748 | 0.019748 | 0.019748 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016225 | 0.00016225 | 0.00016225 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008359 | | | 4.03 Nlocal: 2924 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7941 ave 7941 max 7941 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: 210354 ave 210354 max 210354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210354 Ave neighs/atom = 71.940492 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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 14 49 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.777205354104 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) = 5.971 | 5.971 | 5.971 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5925.7141 0 -5925.7141 94.454063 Loop time of 6.82e-07 on 1 procs for 0 steps with 2924 atoms 146.6% 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 | | 6.82e-07 | | |100.00 Nlocal: 2924 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7941 ave 7941 max 7941 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: 209776 ave 209776 max 209776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209776 Ave neighs/atom = 71.742818 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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 14 49 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.777205354104 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) = 5.971 | 5.971 | 5.971 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 -5925.7141 -5925.7141 54.19642 188.23285 8.4988502 94.454063 94.454063 41.865915 180.30319 61.193081 3.0678576 2045.1132 Loop time of 4.96e-06 on 1 procs for 0 steps with 2924 atoms 121.0% 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 | | 4.96e-06 | | |100.00 Nlocal: 2924 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7941 ave 7941 max 7941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104888 ave 104888 max 104888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209776 ave 209776 max 209776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209776 Ave neighs/atom = 71.742818 Neighbor list builds = 0 Dangerous builds = 0 2924 -5925.71412743975 eV 3.06785755066694 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00