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 = 3.6583648 3.6583648 3.6583648 Created orthogonal box = (0.0000000 -36.583648 0.0000000) to (5.1737092 36.583648 5.1737092) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1737092 3.6583648 5.1737092 Created 80 atoms using lattice units in orthogonal box = (0.0000000 -36.583648 0.0000000) to (5.1737092 36.583648 5.1737092) create_atoms CPU = 0.000 seconds 80 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1737092 3.6583648 5.1737092 Created 84 atoms using lattice units in orthogonal box = (0.0000000 -36.583648 0.0000000) to (5.1737092 36.583648 5.1737092) create_atoms CPU = 0.000 seconds 84 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 = 2 21 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 164 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_737567242631_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 = 2 21 2 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) = 4.430 | 4.430 | 4.430 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -44.701165 0 -44.701165 695666.7 155 0 -656.83659 0 -656.83659 18732.582 Loop time of 0.369514 on 1 procs for 155 steps with 164 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 = -44.7011654028132 -656.83597689627 -656.836592999814 Force two-norm initial, final = 1765.2762 0.085961527 Force max component initial, final = 614.36583 0.015778366 Final line search alpha, max atom move = 1.0000000 0.015778366 Iterations, force evaluations = 155 295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35965 | 0.35965 | 0.35965 | 0.0 | 97.33 Neigh | 0.001299 | 0.001299 | 0.001299 | 0.0 | 0.35 Comm | 0.0057035 | 0.0057035 | 0.0057035 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002866 | | | 0.78 Nlocal: 164.000 ave 164 max 164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2604.00 ave 2604 max 2604 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: 22504.0 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 137.21951 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 21 2 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 : 155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.431 | 4.431 | 4.431 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155 0 -656.83659 0 -656.83659 18732.582 1958.4885 595 0 -673.3826 0 -673.3826 -1067.2669 1909.8165 Loop time of 0.695376 on 1 procs for 440 steps with 164 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 = -656.836592999813 -673.381932529005 -673.382596315282 Force two-norm initial, final = 67.008982 2.5865575 Force max component initial, final = 56.593269 1.7610449 Final line search alpha, max atom move = 0.0019356227 0.0034087184 Iterations, force evaluations = 440 493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62923 | 0.62923 | 0.62923 | 0.0 | 90.49 Neigh | 0.019825 | 0.019825 | 0.019825 | 0.0 | 2.85 Comm | 0.01016 | 0.01016 | 0.01016 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03616 | | | 5.20 Nlocal: 164.000 ave 164 max 164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2447.00 ave 2447 max 2447 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: 23708.0 ave 23708 max 23708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23708 Ave neighs/atom = 144.56098 Neighbor list builds = 14 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 = 2 16 2 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) = 4.567 | 4.567 | 4.567 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -673.3826 0 -673.3826 -1067.2669 Loop time of 1.419e-06 on 1 procs for 0 steps with 164 atoms 140.9% 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 | | 1.419e-06 | | |100.00 Nlocal: 164.000 ave 164 max 164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2419.00 ave 2419 max 2419 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: 23088.0 ave 23088 max 23088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23088 Ave neighs/atom = 140.78049 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 = 2 16 2 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) = 4.567 | 4.567 | 4.567 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 -673.3826 -673.3826 5.723429 58.331279 5.7204981 -1067.2669 -1067.2669 -970.42733 -1177.8056 -1053.5678 2.4009844 535.69806 Loop time of 1.337e-06 on 1 procs for 0 steps with 164 atoms 149.6% 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 | | 1.337e-06 | | |100.00 Nlocal: 164.000 ave 164 max 164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2419.00 ave 2419 max 2419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11544.0 ave 11544 max 11544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23088.0 ave 23088 max 23088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23088 Ave neighs/atom = 140.78049 Neighbor list builds = 0 Dangerous builds = 0 164 -673.382596315282 eV 2.40098440259868 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01