LAMMPS (30 Jul 2021) 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 = 2.4599767 2.4599767 2.4599767 Created orthogonal box = (0.0000000 -27.503375 0.0000000) to (5.5006751 27.503375 2.4599767) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.3004051 3.3004051 2.4599767 Created 50 atoms using lattice units in orthogonal box = (0.0000000 -27.503375 0.0000000) to (5.5006751 27.503375 2.4599767) create_atoms CPU = 0.001 seconds 50 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.3004051 3.3004051 2.4599767 Created 51 atoms using lattice units in orthogonal box = (0.0000000 -27.503375 0.0000000) to (5.5006751 27.503375 2.4599767) create_atoms CPU = 0.001 seconds 51 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 2 15 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 99 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_677328661525_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 2 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.422 | 4.422 | 4.422 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1221.4221 0 -1221.4221 118950.7 45 0 -1247.5997 0 -1247.5997 30553.383 Loop time of 1.64469 on 1 procs for 45 steps with 99 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1221.4220901961 -1247.59852898764 -1247.59969082461 Force two-norm initial, final = 79.588568 0.30373675 Force max component initial, final = 35.573827 0.056402741 Final line search alpha, max atom move = 0.44558025 0.025131947 Iterations, force evaluations = 45 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6342 | 1.6342 | 1.6342 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067939 | 0.0067939 | 0.0067939 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003709 | | | 0.23 Nlocal: 99.0000 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3226.00 ave 3226 max 3226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24980.0 ave 24980 max 24980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24980 Ave neighs/atom = 252.32323 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 2 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.422 | 4.422 | 4.422 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -1247.5997 0 -1247.5997 30553.383 744.32564 527 0 -1256.6779 0 -1256.6779 -3804.3076 762.9007 Loop time of 9.26135 on 1 procs for 482 steps with 99 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1247.59969082461 -1256.67683118424 -1256.67791965884 Force two-norm initial, final = 71.916643 3.8520104 Force max component initial, final = 63.648065 2.4019492 Final line search alpha, max atom move = 0.0010608919 0.0025482084 Iterations, force evaluations = 482 551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0895 | 9.0895 | 9.0895 | 0.0 | 98.14 Neigh | 0.016832 | 0.016832 | 0.016832 | 0.0 | 0.18 Comm | 0.040739 | 0.040739 | 0.040739 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1142 | | | 1.23 Nlocal: 99.0000 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3525.00 ave 3525 max 3525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23386.0 ave 23386 max 23386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23386 Ave neighs/atom = 236.22222 Neighbor list builds = 5 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 2 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.563 | 4.563 | 4.563 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1256.6779 0 -1256.6779 -3804.3076 Loop time of 9.031e-06 on 1 procs for 0 steps with 99 atoms 166.1% 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 | | 9.031e-06 | | |100.00 Nlocal: 99.0000 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3541.00 ave 3541 max 3541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23210.0 ave 23210 max 23210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23210 Ave neighs/atom = 234.44444 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 2 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.563 | 4.563 | 4.563 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 -1256.6779 -1256.6779 5.5929707 60.860115 2.2412624 -3804.3076 -3804.3076 -3766.8179 -3050.2335 -4595.8714 2.0700929 340.26828 Loop time of 7.017e-06 on 1 procs for 0 steps with 99 atoms 270.8% 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 | | 7.017e-06 | | |100.00 Nlocal: 99.0000 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3541.00 ave 3541 max 3541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11605.0 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23210.0 ave 23210 max 23210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23210 Ave neighs/atom = 234.44444 Neighbor list builds = 0 Dangerous builds = 0 99 -1256.67791965884 eV 2.07009293719286 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11