LAMMPS (2 Aug 2023 - Update 1) 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 = 4.0501994 4.0501994 4.0501994 Created orthogonal box = (0 -42.47885 0) to (52.025753 42.47885 9.9209219) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6214595 6.1787418 6.6139479 Created 1318 atoms using lattice units in orthogonal box = (0 -42.47885 0) to (52.025753 42.47885 9.9209219) create_atoms CPU = 0.001 seconds 1318 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6214595 6.1787418 6.6139479 Created 1324 atoms using lattice units in orthogonal box = (0 -42.47885 0) to (52.025753 42.47885 9.9209219) create_atoms CPU = 0.001 seconds 1324 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 11 18 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 2628 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_870117231765_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 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 11 18 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 7.338 | 7.338 | 7.338 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9089.5128 0 -9089.5128 13657.494 68 0 -9389.3311 0 -9389.3311 4092.3348 Loop time of 1.67097 on 1 procs for 68 steps with 2628 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 = -9089.51278952552 -9389.32233211587 -9389.33108751863 Force two-norm initial, final = 206.79647 0.199644 Force max component initial, final = 26.352769 0.016963418 Final line search alpha, max atom move = 1 0.016963418 Iterations, force evaluations = 68 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6102 | 1.6102 | 1.6102 | 0.0 | 96.36 Neigh | 0.050663 | 0.050663 | 0.050663 | 0.0 | 3.03 Comm | 0.0047113 | 0.0047113 | 0.0047113 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005434 | | | 0.33 Nlocal: 2628 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10704 ave 10704 max 10704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590824 ave 590824 max 590824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590824 Ave neighs/atom = 224.81887 Neighbor list builds = 3 Dangerous builds = 0 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 11 18 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 7.338 | 7.338 | 7.338 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -9389.3311 0 -9389.3311 4092.3348 43850.358 77 0 -9390.1845 0 -9390.1845 29.088452 44096.105 Loop time of 0.137548 on 1 procs for 9 steps with 2628 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 = -9389.33108751865 -9390.17523293906 -9390.18447959804 Force two-norm initial, final = 229.89664 1.653862 Force max component initial, final = 207.34202 1.3117897 Final line search alpha, max atom move = 8.0161559e-05 0.0001051551 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13529 | 0.13529 | 0.13529 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036112 | 0.00036112 | 0.00036112 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001892 | | | 1.38 Nlocal: 2628 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10728 ave 10728 max 10728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589774 ave 589774 max 589774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589774 Ave neighs/atom = 224.41933 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 11 18 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.094 | 7.094 | 7.094 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9390.1845 0 -9390.1845 29.088452 Loop time of 1.042e-06 on 1 procs for 0 steps with 2628 atoms 191.9% 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 | | 1.042e-06 | | |100.00 Nlocal: 2628 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10698 ave 10698 max 10698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588354 ave 588354 max 588354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588354 Ave neighs/atom = 223.879 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 11 18 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.094 | 7.094 | 7.094 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 -9390.1845 -9390.1845 52.043445 85.719272 9.8845232 29.088452 29.088452 5.6660886 34.111909 47.48736 2.6175152 1854.4933 Loop time of 1.513e-06 on 1 procs for 0 steps with 2628 atoms 264.4% 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 | | 1.513e-06 | | |100.00 Nlocal: 2628 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10698 ave 10698 max 10698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 294177 ave 294177 max 294177 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588354 ave 588354 max 588354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588354 Ave neighs/atom = 223.879 Neighbor list builds = 0 Dangerous builds = 0 2628 -9390.18447959804 eV 2.61751516017555 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02