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 = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -39.202648 0.0000000) to (13.066341 39.202648 3.6239511) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0255160 5.0255160 3.6239511 Created 158 atoms using lattice units in orthogonal box = (0.0000000 -39.202648 0.0000000) to (13.066341 39.202648 3.6239511) create_atoms CPU = 0.001 seconds 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0255160 5.0255160 3.6239511 Created 158 atoms using lattice units in orthogonal box = (0.0000000 -39.202648 0.0000000) to (13.066341 39.202648 3.6239511) create_atoms CPU = 0.000 seconds 158 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 ghost atom cutoff = 7 binsize = 3.5, bins = 4 23 2 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 304 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_427873955970_001#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 ghost atom cutoff = 7 binsize = 3.5, bins = 4 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.439 | 4.439 | 4.439 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1258.9546 0 -1258.9546 -11047.526 75 0 -1267.1967 0 -1267.1967 -34486.387 Loop time of 2.82967 on 1 procs for 75 steps with 304 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 = -1258.9545794119 -1267.19566028474 -1267.19672169663 Force two-norm initial, final = 4.4973864 0.10284506 Force max component initial, final = 1.1829554 0.024260335 Final line search alpha, max atom move = 1.0000000 0.024260335 Iterations, force evaluations = 75 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8184 | 2.8184 | 2.8184 | 0.0 | 99.60 Neigh | 0.0029307 | 0.0029307 | 0.0029307 | 0.0 | 0.10 Comm | 0.0046442 | 0.0046442 | 0.0046442 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003675 | | | 0.13 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402.00 ave 3402 max 3402 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: 39696.0 ave 39696 max 39696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39696 Ave neighs/atom = 130.57895 Neighbor list builds = 1 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 ghost atom cutoff = 7 binsize = 3.5, bins = 4 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.438 | 4.438 | 4.438 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -1267.1967 0 -1267.1967 -34486.387 3712.6306 330 0 -1282.6133 0 -1282.6133 40810.854 3527.1351 Loop time of 7.04224 on 1 procs for 255 steps with 304 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 = -1267.19672169663 -1282.6122173329 -1282.61328245682 Force two-norm initial, final = 86.139837 2.9852026 Force max component initial, final = 64.968103 1.6715580 Final line search alpha, max atom move = 0.00048979885 0.00081872717 Iterations, force evaluations = 255 269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9917 | 6.9917 | 6.9917 | 0.0 | 99.28 Neigh | 0.0048779 | 0.0048779 | 0.0048779 | 0.0 | 0.07 Comm | 0.0081051 | 0.0081051 | 0.0081051 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0375 | | | 0.53 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582.00 ave 3582 max 3582 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: 38588.0 ave 38588 max 38588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38588 Ave neighs/atom = 126.93421 Neighbor list builds = 2 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 ghost atom cutoff = 7 binsize = 3.5, bins = 5 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.591 | 4.591 | 4.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1282.6133 0 -1282.6133 40810.854 Loop time of 2.099e-06 on 1 procs for 0 steps with 304 atoms 190.6% 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 | | 2.099e-06 | | |100.00 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611.00 ave 3611 max 3611 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: 38656.0 ave 38656 max 38656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38656 Ave neighs/atom = 127.15789 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 ghost atom cutoff = 7 binsize = 3.5, bins = 5 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.591 | 4.591 | 4.591 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 -1282.6133 -1282.6133 15.114497 78.405297 2.976343 40810.854 40810.854 743.71952 121065.24 623.60611 2.265321 651.12888 Loop time of 2.177e-06 on 1 procs for 0 steps with 304 atoms 183.7% 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 | | 2.177e-06 | | |100.00 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611.00 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19328.0 ave 19328 max 19328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38656.0 ave 38656 max 38656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38656 Ave neighs/atom = 127.15789 Neighbor list builds = 0 Dangerous builds = 0 304 -1282.61328245682 eV 2.26532097380705 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10