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 = 3.6583664 3.6583664 3.6583664 Created orthogonal box = (0.0000000 -50.294223 0.0000000) to (13.688354 50.294223 8.9611309) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8664373 5.5882470 5.9740873 Created 503 atoms using lattice units in orthogonal box = (0.0000000 -50.294223 0.0000000) to (13.688354 50.294223 8.9611309) create_atoms CPU = 0.001 seconds 503 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8664373 5.5882470 5.9740873 Created 507 atoms using lattice units in orthogonal box = (0.0000000 -50.294223 0.0000000) to (13.688354 50.294223 8.9611309) create_atoms CPU = 0.001 seconds 507 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 28 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1010 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_807997826449_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.999 | 4.999 | 4.999 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3787.725 0 -3787.725 62565.411 685 0 -4091.6061 0 -4091.6061 -66166.27 Loop time of 9.86112 on 1 procs for 685 steps with 1010 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 = -3787.72495696193 -4091.60223418185 -4091.60611008443 Force two-norm initial, final = 709.83421 0.18988195 Force max component initial, final = 203.88411 0.014971898 Final line search alpha, max atom move = 1.0000000 0.014971898 Iterations, force evaluations = 685 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6428 | 9.6428 | 9.6428 | 0.0 | 97.79 Neigh | 0.10551 | 0.10551 | 0.10551 | 0.0 | 1.07 Comm | 0.058367 | 0.058367 | 0.058367 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05439 | | | 0.55 Nlocal: 1010.00 ave 1010 max 1010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5230.00 ave 5230 max 5230 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: 140272.0 ave 140272 max 140272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140272 Ave neighs/atom = 138.88317 Neighbor list builds = 11 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.999 | 4.999 | 4.999 Mbytes Step Temp E_pair E_mol TotEng Press Volume 685 0 -4091.6061 0 -4091.6061 -66166.27 12338.493 736 0 -4119.1091 0 -4119.1091 637.8532 11845.402 Loop time of 0.430961 on 1 procs for 51 steps with 1010 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 = -4091.60611008443 -4119.10539167751 -4119.10905208601 Force two-norm initial, final = 1067.3039 9.0656300 Force max component initial, final = 757.06035 6.3902927 Final line search alpha, max atom move = 0.00015325111 0.00097931944 Iterations, force evaluations = 51 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3889 | 0.3889 | 0.3889 | 0.0 | 90.24 Neigh | 0.027993 | 0.027993 | 0.027993 | 0.0 | 6.50 Comm | 0.0025543 | 0.0025543 | 0.0025543 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01151 | | | 2.67 Nlocal: 1010.00 ave 1010 max 1010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5276.00 ave 5276 max 5276 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: 145158.0 ave 145158 max 145158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145158 Ave neighs/atom = 143.72079 Neighbor list builds = 3 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.137 | 5.137 | 5.137 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4119.1091 0 -4119.1091 637.8532 Loop time of 1.747e-06 on 1 procs for 0 steps with 1010 atoms 171.7% 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 | | 1.747e-06 | | |100.00 Nlocal: 1010.00 ave 1010 max 1010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5275.00 ave 5275 max 5275 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: 145302.0 ave 145302 max 145302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145302 Ave neighs/atom = 143.86337 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.137 | 5.137 | 5.137 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 -4119.1091 -4119.1091 13.227277 96.830366 9.2484247 637.8532 637.8532 523.57164 832.04112 557.94684 2.2532964 1088.7313 Loop time of 2.356e-06 on 1 procs for 0 steps with 1010 atoms 169.8% 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 | | 2.356e-06 | | |100.00 Nlocal: 1010.00 ave 1010 max 1010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5275.00 ave 5275 max 5275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72651.0 ave 72651 max 72651 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145302.0 ave 145302 max 145302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145302 Ave neighs/atom = 143.86337 Neighbor list builds = 0 Dangerous builds = 0 1010 -4119.10905208601 eV 2.25329641625484 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10