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 = 3.9200812 3.9200812 3.9200812 Created orthogonal box = (0 -52.005754 0) to (31.84689 52.005754 9.6021987) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7903437 5.9097448 6.4014658 Created 1046 atoms using lattice units in orthogonal box = (0 -52.005754 0) to (31.84689 52.005754 9.6021987) create_atoms CPU = 0.001 seconds 1046 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7903437 5.9097448 6.4014658 Created 1070 atoms using lattice units in orthogonal box = (0 -52.005754 0) to (31.84689 52.005754 9.6021987) create_atoms CPU = 0.001 seconds 1070 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 8 26 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 8.198192603919308 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 2111 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_601539325066_000#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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 8 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192603919308 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) = 5.986 | 5.986 | 5.986 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12124.803 0 -12124.803 8529.4946 54 0 -12168.702 0 -12168.702 5178.1416 Loop time of 0.659449 on 1 procs for 54 steps with 2111 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 = -12124.8030987525 -12168.6924355599 -12168.7024073932 Force two-norm initial, final = 54.440366 0.29081031 Force max component initial, final = 13.42066 0.028658809 Final line search alpha, max atom move = 1 0.028658809 Iterations, force evaluations = 54 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63375 | 0.63375 | 0.63375 | 0.0 | 96.10 Neigh | 0.020118 | 0.020118 | 0.020118 | 0.0 | 3.05 Comm | 0.0027512 | 0.0027512 | 0.0027512 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002827 | | | 0.43 Nlocal: 2111 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7999 ave 7999 max 7999 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: 295826 ave 295826 max 295826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295826 Ave neighs/atom = 140.13548 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 8 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192603919308 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.986 | 5.986 | 5.986 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -12168.702 0 -12168.702 5178.1416 31806.736 60 0 -12169.06 0 -12169.06 6.7044672 31866.175 Loop time of 0.0665581 on 1 procs for 6 steps with 2111 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 = -12168.7024073933 -12169.0593348944 -12169.0601375418 Force two-norm initial, final = 211.12474 1.603021 Force max component initial, final = 195.43145 1.3172432 Final line search alpha, max atom move = 0.0001494897 0.00019691429 Iterations, force evaluations = 6 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065023 | 0.065023 | 0.065023 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026932 | 0.00026932 | 0.00026932 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001265 | | | 1.90 Nlocal: 2111 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7999 ave 7999 max 7999 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: 295850 ave 295850 max 295850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295850 Ave neighs/atom = 140.14685 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 8 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192603919308 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) = 6.216 | 6.216 | 6.216 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12169.06 0 -12169.06 6.7044672 Loop time of 7.21e-07 on 1 procs for 0 steps with 2111 atoms 138.7% 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 | | 7.21e-07 | | |100.00 Nlocal: 2111 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7999 ave 7999 max 7999 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: 295856 ave 295856 max 295856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295856 Ave neighs/atom = 140.14969 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 8 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192603919308 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) = 6.216 | 6.216 | 6.216 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 -12169.06 -12169.06 31.801929 104.48265 9.5903025 6.7044672 6.7044672 -2.963791 -43.069482 66.146675 2.5783584 794.89486 Loop time of 4.51e-07 on 1 procs for 0 steps with 2111 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 2111 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7999 ave 7999 max 7999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147928 ave 147928 max 147928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295856 ave 295856 max 295856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295856 Ave neighs/atom = 140.14969 Neighbor list builds = 0 Dangerous builds = 0 2111 -12169.0601375418 eV 2.57835844626604 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00