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 = 2.8169555 2.8169555 2.8169555 Created orthogonal box = (0.0000000 -31.494520 0.0000000) to (6.2989040 31.494520 2.8169555) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.7793424 3.7793424 2.8169555 Created 50 atoms using lattice units in orthogonal box = (0.0000000 -31.494520 0.0000000) to (6.2989040 31.494520 2.8169555) create_atoms CPU = 0.001 seconds 50 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.7793424 3.7793424 2.8169555 Created 51 atoms using lattice units in orthogonal box = (0.0000000 -31.494520 0.0000000) to (6.2989040 31.494520 2.8169555) create_atoms CPU = 0.000 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 16 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 101 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_922363340570_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 16 1 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) = 4.404 | 4.404 | 4.404 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -335.21621 0 -335.21621 433613.62 96 0 -400.6626 0 -400.6626 46595.014 Loop time of 0.211111 on 1 procs for 96 steps with 101 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 = -335.216205465038 -400.66228764266 -400.662602381715 Force two-norm initial, final = 76.557967 0.076687351 Force max component initial, final = 26.645747 0.025956678 Final line search alpha, max atom move = 1.0000000 0.025956678 Iterations, force evaluations = 96 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20347 | 0.20347 | 0.20347 | 0.0 | 96.38 Neigh | 0.0012482 | 0.0012482 | 0.0012482 | 0.0 | 0.59 Comm | 0.0044182 | 0.0044182 | 0.0044182 | 0.0 | 2.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001976 | | | 0.94 Nlocal: 101.000 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2986.00 ave 2986 max 2986 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: 18144.0 ave 18144 max 18144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18144 Ave neighs/atom = 179.64356 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 16 1 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 : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.404 | 4.404 | 4.404 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -400.6626 0 -400.6626 46595.014 1117.6607 541 0 -405.21749 0 -405.21749 -794.56316 1150.9271 Loop time of 0.725728 on 1 procs for 445 steps with 101 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 = -400.662602381715 -405.217218615429 -405.217489226759 Force two-norm initial, final = 70.759718 1.1989478 Force max component initial, final = 52.603313 0.69627896 Final line search alpha, max atom move = 0.0018093625 0.0012598210 Iterations, force evaluations = 445 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65594 | 0.65594 | 0.65594 | 0.0 | 90.38 Neigh | 0.0035611 | 0.0035611 | 0.0035611 | 0.0 | 0.49 Comm | 0.013344 | 0.013344 | 0.013344 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05288 | | | 7.29 Nlocal: 101.000 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2839.00 ave 2839 max 2839 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: 18478.0 ave 18478 max 18478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18478 Ave neighs/atom = 182.95050 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 17 1 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) = 4.551 | 4.551 | 4.551 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -405.21749 0 -405.21749 -794.56316 Loop time of 1.856e-06 on 1 procs for 0 steps with 101 atoms 862.1% 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 | | 1.856e-06 | | |100.00 Nlocal: 101.000 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2797.00 ave 2797 max 2797 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: 18842.0 ave 18842 max 18842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18842 Ave neighs/atom = 186.55446 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 17 1 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) = 4.551 | 4.551 | 4.551 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 -405.21749 -405.21749 6.7749719 66.690344 2.5472839 -794.56316 -794.56316 -561.58024 -945.62687 -876.48237 2.3528364 486.19318 Loop time of 1.404e-06 on 1 procs for 0 steps with 101 atoms 142.5% 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 | | 1.404e-06 | | |100.00 Nlocal: 101.000 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2797.00 ave 2797 max 2797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421.00 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18842.0 ave 18842 max 18842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18842 Ave neighs/atom = 186.55446 Neighbor list builds = 0 Dangerous builds = 0 101 -405.217489226759 eV 2.35283635628548 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01