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 = 3.5196184 3.5196184 3.5196184 Created orthogonal box = (0.0000000 -70.568129 0.0000000) to (40.742528 70.568129 6.0961579) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4728769 5.6173635 6.0961579 Created 1608 atoms using lattice units in orthogonal box = (0.0000000 -70.568129 0.0000000) to (40.742528 70.568129 6.0961579) create_atoms CPU = 0.011 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4728769 5.6173635 6.0961579 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -70.568129 0.0000000) to (40.742528 70.568129 6.0961579) create_atoms CPU = 0.011 seconds 1610 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 = 7.5650053 ghost atom cutoff = 7.5650053 binsize = 3.7825027, bins = 11 38 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 7.565005302429199 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 3214 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_110256178378_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5650053 ghost atom cutoff = 7.5650053 binsize = 3.7825027, bins = 11 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005302429199 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) = 10.95 | 10.95 | 10.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13746.012 0 -13746.012 40412.308 121 0 -14263.674 0 -14263.674 6233.8919 Loop time of 12.6401 on 1 procs for 121 steps with 3214 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 = -13746.0119470118 -14263.6621471364 -14263.6744580275 Force two-norm initial, final = 600.59864 0.42196365 Force max component initial, final = 156.72172 0.10410933 Final line search alpha, max atom move = 0.78533135 0.081760322 Iterations, force evaluations = 121 215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.168 | 12.168 | 12.168 | 0.0 | 96.27 Neigh | 0.31024 | 0.31024 | 0.31024 | 0.0 | 2.45 Comm | 0.082271 | 0.082271 | 0.082271 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07955 | | | 0.63 Nlocal: 3214.00 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14646.0 ave 14646 max 14646 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: 560472.0 ave 560472 max 560472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560472 Ave neighs/atom = 174.38457 Neighbor list builds = 4 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 = 7.5650053 ghost atom cutoff = 7.5650053 binsize = 3.7825027, bins = 11 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005302429199 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121 0 -14263.674 0 -14263.674 6233.8919 35054.42 126 0 -14264.133 0 -14264.133 354.634 35171.115 Loop time of 2.65239 on 1 procs for 5 steps with 3214 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -14263.6744580275 -14264.1333968508 -14264.1333968508 Force two-norm initial, final = 280.92880 14.536723 Force max component initial, final = 252.31742 11.095751 Final line search alpha, max atom move = 3.3320734e-11 3.6971857e-10 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.583 | 2.583 | 2.583 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016593 | 0.016593 | 0.016593 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05282 | | | 1.99 Nlocal: 3214.00 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14635.0 ave 14635 max 14635 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: 560580.0 ave 560580 max 560580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560580 Ave neighs/atom = 174.41817 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 = 7.5650053 ghost atom cutoff = 7.5650053 binsize = 3.7825027, bins = 11 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005302429199 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) = 10.46 | 10.46 | 10.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14264.133 0 -14264.133 354.634 Loop time of 6.986e-06 on 1 procs for 0 steps with 3214 atoms 200.4% 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 | | 6.986e-06 | | |100.00 Nlocal: 3214.00 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14627.0 ave 14627 max 14627 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: 560276.0 ave 560276 max 560276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560276 Ave neighs/atom = 174.32358 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 = 7.5650053 ghost atom cutoff = 7.5650053 binsize = 3.7825027, bins = 11 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005302429199 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) = 10.46 | 10.46 | 10.46 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 -14264.133 -14264.133 40.763411 141.63335 6.0918625 354.634 354.634 161.34389 507.2334 395.32471 2.2312006 1031.5944 Loop time of 7.297e-06 on 1 procs for 0 steps with 3214 atoms 287.8% 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 | | 7.297e-06 | | |100.00 Nlocal: 3214.00 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14627.0 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280138.0 ave 280138 max 280138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560276.0 ave 560276 max 560276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560276 Ave neighs/atom = 174.32358 Neighbor list builds = 0 Dangerous builds = 0 3214 -14264.1341631281 eV 2.23120058268507 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16