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 = 4.0899742 4.0899742 4.0899742 Created orthogonal box = (0 -49.419346 0) to (60.526091 49.419346 10.01835) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8038717 6.0927961 6.6788999 Created 1749 atoms using lattice units in orthogonal box = (0 -49.419346 0) to (60.526091 49.419346 10.01835) create_atoms CPU = 0.001 seconds 1749 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8038717 6.0927961 6.6788999 Created 1755 atoms using lattice units in orthogonal box = (0 -49.419346 0) to (60.526091 49.419346 10.01835) create_atoms CPU = 0.001 seconds 1755 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 = 16 25 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 24 atoms, new total = 3480 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_104806802344_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 = 16 25 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) = 6.529 | 6.529 | 6.529 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9228.0139 0 -9228.0139 13158.919 109 0 -9882.7423 0 -9882.7423 -3047.7298 Loop time of 1.7425 on 1 procs for 109 steps with 3480 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9228.01394469113 -9882.73512416841 -9882.7423381951 Force two-norm initial, final = 332.52399 0.29718677 Force max component initial, final = 54.889694 0.043462194 Final line search alpha, max atom move = 1 0.043462194 Iterations, force evaluations = 109 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6675 | 1.6675 | 1.6675 | 0.0 | 95.70 Neigh | 0.058717 | 0.058717 | 0.058717 | 0.0 | 3.37 Comm | 0.0068972 | 0.0068972 | 0.0068972 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009347 | | | 0.54 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9738 ave 9738 max 9738 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: 461676 ave 461676 max 461676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461676 Ave neighs/atom = 132.66552 Neighbor list builds = 4 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 = 16 25 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 : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.531 | 6.531 | 6.531 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109 0 -9882.7423 0 -9882.7423 -3047.7298 59932.971 113 0 -9882.9767 0 -9882.9767 -6.9923051 59758.315 Loop time of 0.0720867 on 1 procs for 4 steps with 3480 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 = -9882.74233819512 -9882.97611580996 -9882.97673635212 Force two-norm initial, final = 206.01789 0.60250611 Force max component initial, final = 156.07083 0.31231786 Final line search alpha, max atom move = 0.00021793359 6.8064553e-05 Iterations, force evaluations = 4 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070426 | 0.070426 | 0.070426 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027276 | 0.00027276 | 0.00027276 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001388 | | | 1.93 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10051 ave 10051 max 10051 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: 462698 ave 462698 max 462698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462698 Ave neighs/atom = 132.9592 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 = 16 25 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) = 6.795 | 6.795 | 6.795 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9882.9767 0 -9882.9767 -6.9923051 Loop time of 6.21e-07 on 1 procs for 0 steps with 3480 atoms 322.1% 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 | | 6.21e-07 | | |100.00 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10070 ave 10070 max 10070 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: 462864 ave 462864 max 462864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462864 Ave neighs/atom = 133.0069 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 = 16 25 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) = 6.795 | 6.795 | 6.795 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 -9882.9767 -9882.9767 60.485171 98.569327 10.023229 -6.9923051 -6.9923051 -7.7512528 -8.3507144 -4.8749482 2.709044 1869.7389 Loop time of 5.11e-07 on 1 procs for 0 steps with 3480 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: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10070 ave 10070 max 10070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231432 ave 231432 max 231432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462864 ave 462864 max 462864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462864 Ave neighs/atom = 133.0069 Neighbor list builds = 0 Dangerous builds = 0 3480 -9882.95636408412 eV 2.70904398862699 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02