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 = 3.8848593 3.8848593 3.8848593 Created orthogonal box = (0 -49.750474 0) to (24.875237 49.750474 3.8848593) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4604178 5.4604178 3.8848593 Created 327 atoms using lattice units in orthogonal box = (0 -49.750474 0) to (24.875237 49.750474 3.8848593) create_atoms CPU = 0.000 seconds 327 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4604178 5.4604178 3.8848593 Created 329 atoms using lattice units in orthogonal box = (0 -49.750474 0) to (24.875237 49.750474 3.8848593) create_atoms CPU = 0.000 seconds 329 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 = 7 25 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 656 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_108983864770_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 ghost atom cutoff = 8 binsize = 4, bins = 7 25 1 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) = 4.546 | 4.546 | 4.546 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2515.9723 0 -2515.9723 17823.433 65 0 -2559.2516 0 -2559.2516 5444.0592 Loop time of 0.242593 on 1 procs for 65 steps with 656 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 = -2515.9723369399 -2559.24906747555 -2559.25161250535 Force two-norm initial, final = 36.062778 0.18325694 Force max component initial, final = 6.5818916 0.037694654 Final line search alpha, max atom move = 1 0.037694654 Iterations, force evaluations = 65 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23643 | 0.23643 | 0.23643 | 0.0 | 97.46 Neigh | 0.0026244 | 0.0026244 | 0.0026244 | 0.0 | 1.08 Comm | 0.0023208 | 0.0023208 | 0.0023208 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001214 | | | 0.50 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644 ave 5644 max 5644 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: 92040 ave 92040 max 92040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92040 Ave neighs/atom = 140.30488 Neighbor list builds = 1 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 = 7 25 1 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.551 | 4.551 | 4.551 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -2559.2516 0 -2559.2516 5444.0592 9615.4526 70 0 -2559.335 0 -2559.335 -102.62079 9640.2815 Loop time of 0.0169348 on 1 procs for 5 steps with 656 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 = -2559.25161250536 -2559.33376966988 -2559.33497129311 Force two-norm initial, final = 61.070058 2.4480608 Force max component initial, final = 50.623738 2.0348825 Final line search alpha, max atom move = 0.0001396085 0.00028408689 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016199 | 0.016199 | 0.016199 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016793 | 0.00016793 | 0.00016793 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005676 | | | 3.35 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6224 ave 6224 max 6224 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: 92094 ave 92094 max 92094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92094 Ave neighs/atom = 140.3872 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 = 7 25 1 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) = 4.758 | 4.758 | 4.758 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2559.335 0 -2559.335 -102.62079 Loop time of 5.91e-07 on 1 procs for 0 steps with 656 atoms 169.2% 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 | | 5.91e-07 | | |100.00 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6242 ave 6242 max 6242 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: 91998 ave 91998 max 91998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91998 Ave neighs/atom = 140.24085 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 = 7 25 1 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) = 4.758 | 4.758 | 4.758 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 -2559.335 -2559.335 24.844472 99.902403 3.8840428 -102.62079 -102.62079 172.50678 -142.25083 -338.11831 2.4430759 181.15859 Loop time of 4.41e-07 on 1 procs for 0 steps with 656 atoms 226.8% 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 | | 4.41e-07 | | |100.00 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6242 ave 6242 max 6242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45999 ave 45999 max 45999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91998 ave 91998 max 91998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91998 Ave neighs/atom = 140.24085 Neighbor list builds = 0 Dangerous builds = 0 656 -2559.33497129311 eV 2.44307592942468 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00