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 = 3.8890872 3.8890872 3.8890872 Created orthogonal box = (0 -46.99202 0) to (57.553235 46.99202 9.5262793) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5188034 5.7935367 6.3508529 Created 1750 atoms using lattice units in orthogonal box = (0 -46.99202 0) to (57.553235 46.99202 9.5262793) create_atoms CPU = 0.001 seconds 1750 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5188034 5.7935367 6.3508529 Created 1756 atoms using lattice units in orthogonal box = (0 -46.99202 0) to (57.553235 46.99202 9.5262793) create_atoms CPU = 0.001 seconds 1756 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 ghost atom cutoff = 8 binsize = 4, bins = 15 24 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 3502 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_046547823135_002#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 ghost atom cutoff = 8 binsize = 4, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.009 | 7.009 | 7.009 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12153.627 0 -12153.627 92839.638 28 0 -13630.187 0 -13630.187 8704.0427 Loop time of 2.56422 on 1 procs for 28 steps with 3502 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 = -12153.6267113839 -13630.1752876661 -13630.1866664814 Force two-norm initial, final = 1749.7645 0.48531363 Force max component initial, final = 342.02304 0.13470696 Final line search alpha, max atom move = 0.75463577 0.10165469 Iterations, force evaluations = 28 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5597 | 2.5597 | 2.5597 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017761 | 0.0017761 | 0.0017761 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002705 | | | 0.11 Nlocal: 3502 ave 3502 max 3502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10843 ave 10843 max 10843 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: 491492 ave 491492 max 491492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491492 Ave neighs/atom = 140.34609 Neighbor list builds = 0 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 ghost atom cutoff = 8 binsize = 4, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.628 | 6.628 | 6.628 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -13630.187 0 -13630.187 8704.0427 51528.46 36 0 -13631.692 0 -13631.692 -109.74729 51758.747 Loop time of 0.586724 on 1 procs for 8 steps with 3502 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 = -13630.1866664814 -13631.6902618197 -13631.6919034202 Force two-norm initial, final = 546.77946 11.048782 Force max component initial, final = 482.49207 9.0020316 Final line search alpha, max atom move = 5.1470689e-05 0.00046334076 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58419 | 0.58419 | 0.58419 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038357 | 0.00038357 | 0.00038357 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002147 | | | 0.37 Nlocal: 3502 ave 3502 max 3502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10864 ave 10864 max 10864 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: 489416 ave 489416 max 489416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489416 Ave neighs/atom = 139.75328 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 ghost atom cutoff = 8 binsize = 4, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.896 | 6.896 | 6.896 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13631.692 0 -13631.692 -109.74729 Loop time of 7.12e-07 on 1 procs for 0 steps with 3502 atoms 280.9% 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 | | 7.12e-07 | | |100.00 Nlocal: 3502 ave 3502 max 3502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10875 ave 10875 max 10875 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: 488918 ave 488918 max 488918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488918 Ave neighs/atom = 139.61108 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 ghost atom cutoff = 8 binsize = 4, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.896 | 6.896 | 6.896 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 -13631.692 -13631.692 57.508671 94.655133 9.5083739 -109.74729 -109.74729 -278.43942 110.95892 -161.76136 2.4228904 1846.4824 Loop time of 1.012e-06 on 1 procs for 0 steps with 3502 atoms 296.4% 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 | | 1.012e-06 | | |100.00 Nlocal: 3502 ave 3502 max 3502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10875 ave 10875 max 10875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244459 ave 244459 max 244459 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 488918 ave 488918 max 488918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488918 Ave neighs/atom = 139.61108 Neighbor list builds = 0 Dangerous builds = 0 3502 -13631.6919034202 eV 2.42289042858093 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03