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 = 4.956558 4.956558 4.956558 Created orthogonal box = (0 -65.756172 0) to (40.267267 65.756172 12.141038) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.3213214 7.4722923 8.0940253 Created 1048 atoms using lattice units in orthogonal box = (0 -65.756172 0) to (40.267267 65.756172 12.141038) create_atoms CPU = 0.001 seconds 1048 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.3213214 7.4722923 8.0940253 Created 1072 atoms using lattice units in orthogonal box = (0 -65.756172 0) to (40.267267 65.756172 12.141038) create_atoms CPU = 0.001 seconds 1072 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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, 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 10.20732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 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_534638645497_004#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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, bins = 8 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.20732 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) = 5.959 | 5.959 | 5.959 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3951.3485 0 -3951.3485 5290.239 51 0 -4035.5336 0 -4035.5336 924.19696 Loop time of 0.47654 on 1 procs for 51 steps with 2111 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 = -3951.34848684513 -4035.52998715626 -4035.53360977569 Force two-norm initial, final = 59.864664 0.13359331 Force max component initial, final = 8.1781404 0.0080871033 Final line search alpha, max atom move = 1 0.0080871033 Iterations, force evaluations = 51 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46139 | 0.46139 | 0.46139 | 0.0 | 96.82 Neigh | 0.010042 | 0.010042 | 0.010042 | 0.0 | 2.11 Comm | 0.0024738 | 0.0024738 | 0.0024738 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002637 | | | 0.55 Nlocal: 2111 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7664 ave 7664 max 7664 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: 296160 ave 296160 max 296160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296160 Ave neighs/atom = 140.2937 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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, bins = 8 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.20732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.96 | 5.96 | 5.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -4035.5336 0 -4035.5336 924.19696 64294.6 57 0 -4035.7819 0 -4035.7819 0.80619458 64432.526 Loop time of 0.0471994 on 1 procs for 6 steps with 2111 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 = -4035.53360977567 -4035.78189622732 -4035.78190152011 Force two-norm initial, final = 106.81674 0.20635392 Force max component initial, final = 104.46941 0.04263955 Final line search alpha, max atom move = 0.0022876172 9.7542969e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045825 | 0.045825 | 0.045825 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024031 | 0.00024031 | 0.00024031 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001134 | | | 2.40 Nlocal: 2111 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7760 ave 7760 max 7760 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: 295360 ave 295360 max 295360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295360 Ave neighs/atom = 139.91473 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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, bins = 8 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.20732 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) = 6.189 | 6.189 | 6.189 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4035.7819 0 -4035.7819 0.80619458 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: 7770 ave 7770 max 7770 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: 295218 ave 295218 max 295218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295218 Ave neighs/atom = 139.84747 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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, bins = 8 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.20732 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) = 6.189 | 6.189 | 6.189 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 -4035.7819 -4035.7819 40.181861 132.10991 12.137793 0.80619458 0.80619458 1.0580244 1.0093487 0.35121056 3.3239348 901.14355 Loop time of 5.11e-07 on 1 procs for 0 steps with 2111 atoms 195.7% 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 | | 5.11e-07 | | |100.00 Nlocal: 2111 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7770 ave 7770 max 7770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147609 ave 147609 max 147609 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295218 ave 295218 max 295218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295218 Ave neighs/atom = 139.84747 Neighbor list builds = 0 Dangerous builds = 0 2111 -4035.78190152011 eV 3.32393484444066 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00