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 = 4.0896426 4.0896426 4.0896426 Created orthogonal box = (0 -70.360872 0) to (35.180436 70.360872 4.0896426) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7049356 5.7049356 4.0896426 Created 591 atoms using lattice units in orthogonal box = (0 -70.360872 0) to (35.180436 70.360872 4.0896426) create_atoms CPU = 0.000 seconds 591 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7049356 5.7049356 4.0896426 Created 593 atoms using lattice units in orthogonal box = (0 -70.360872 0) to (35.180436 70.360872 4.0896426) create_atoms CPU = 0.000 seconds 593 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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, bins = 9 34 1 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 8.46629285812378 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1184 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_947112899505_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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, bins = 9 34 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629285812378 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) = 5.073 | 5.073 | 5.073 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3247.7513 0 -3247.7513 23444.2 63 0 -3365.2999 0 -3365.2999 4137.9572 Loop time of 0.684274 on 1 procs for 63 steps with 1184 atoms 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3247.75129656178 -3365.29676253934 -3365.29993641768 Force two-norm initial, final = 141.45894 0.15032041 Force max component initial, final = 30.5437 0.036716796 Final line search alpha, max atom move = 1 0.036716796 Iterations, force evaluations = 63 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66799 | 0.66799 | 0.66799 | 0.0 | 97.62 Neigh | 0.0098367 | 0.0098367 | 0.0098367 | 0.0 | 1.44 Comm | 0.003974 | 0.003974 | 0.003974 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002478 | | | 0.36 Nlocal: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8636 ave 8636 max 8636 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: 166110 ave 166110 max 166110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166110 Ave neighs/atom = 140.29561 Neighbor list builds = 2 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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, bins = 9 34 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629285812378 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.073 | 5.073 | 5.073 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -3365.2999 0 -3365.2999 4137.9572 20246.399 68 0 -3365.4902 0 -3365.4902 -224.80858 20330.791 Loop time of 0.0285912 on 1 procs for 5 steps with 1184 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3365.29993641768 -3365.48854830169 -3365.49020974976 Force two-norm initial, final = 100.80497 6.4695883 Force max component initial, final = 86.378313 5.6095109 Final line search alpha, max atom move = 0.00011884438 0.00066665885 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027607 | 0.027607 | 0.027607 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020159 | 0.00020159 | 0.00020159 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007828 | | | 2.74 Nlocal: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8636 ave 8636 max 8636 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: 166104 ave 166104 max 166104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166104 Ave neighs/atom = 140.29054 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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, bins = 9 34 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629285812378 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) = 5.308 | 5.308 | 5.308 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3365.4902 0 -3365.4902 -224.80858 Loop time of 4.6e-07 on 1 procs for 0 steps with 1184 atoms 217.4% 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 | | 4.6e-07 | | |100.00 Nlocal: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8636 ave 8636 max 8636 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: 165970 ave 165970 max 165970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165970 Ave neighs/atom = 140.17736 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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, bins = 9 34 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629285812378 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) = 5.308 | 5.308 | 5.308 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 -3365.4902 -3365.4902 35.152487 141.34255 4.0919026 -224.80858 -224.80858 -252.62665 20.505059 -442.30415 2.6205958 403.70342 Loop time of 5.21e-07 on 1 procs for 0 steps with 1184 atoms 191.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8636 ave 8636 max 8636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82985 ave 82985 max 82985 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165970 ave 165970 max 165970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165970 Ave neighs/atom = 140.17736 Neighbor list builds = 0 Dangerous builds = 0 1184 -3365.49020974976 eV 2.62059577956484 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06