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 -80.189857 0) to (49.106058 80.189857 9.9209219) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6789319 5.7278469 6.6139479 Created 2351 atoms using lattice units in orthogonal box = (0 -80.189857 0) to (49.106058 80.189857 9.9209219) create_atoms CPU = 0.002 seconds 2351 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6789319 5.7278469 6.6139479 Created 2357 atoms using lattice units in orthogonal box = (0 -80.189857 0) to (49.106058 80.189857 9.9209219) create_atoms CPU = 0.005 seconds 2357 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 = 10 33 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 5 atoms, new total = 4703 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 = 10 33 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) = 13.24 | 13.24 | 13.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16581.91 0 -16581.91 7216.499 112 0 -16816.375 0 -16816.375 4068.4002 Loop time of 4.90793 on 1 procs for 112 steps with 4703 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 = -16581.9095125076 -16816.3600520094 -16816.3750354887 Force two-norm initial, final = 180.00585 0.26256669 Force max component initial, final = 29.996645 0.034319648 Final line search alpha, max atom move = 0.6058483 0.0207925 Iterations, force evaluations = 112 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7921 | 4.7921 | 4.7921 | 0.0 | 97.64 Neigh | 0.08684 | 0.08684 | 0.08684 | 0.0 | 1.77 Comm | 0.013345 | 0.013345 | 0.013345 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0156 | | | 0.32 Nlocal: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17463 ave 17463 max 17463 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: 1.05372e+06 ave 1.05372e+06 max 1.05372e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1053720 Ave neighs/atom = 224.05273 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 = 10 33 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 : 112 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) = 13.24 | 13.24 | 13.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112 0 -16816.375 0 -16816.375 4068.4002 78133.366 120 0 -16817.439 0 -16817.439 41.934413 78545.416 Loop time of 0.241389 on 1 procs for 8 steps with 4703 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 = -16816.3750354886 -16817.4384943432 -16817.4390724036 Force two-norm initial, final = 382.82618 5.3969943 Force max component initial, final = 334.26318 5.2863632 Final line search alpha, max atom move = 0.0001395361 0.00073763849 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21348 | 0.21348 | 0.21348 | 0.0 | 88.44 Neigh | 0.024225 | 0.024225 | 0.024225 | 0.0 | 10.04 Comm | 0.00070444 | 0.00070444 | 0.00070444 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002979 | | | 1.23 Nlocal: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17404 ave 17404 max 17404 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: 1.05233e+06 ave 1.05233e+06 max 1.05233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1052328 Ave neighs/atom = 223.75675 Neighbor list builds = 1 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 = 10 33 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) = 12.75 | 12.75 | 12.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16817.439 0 -16817.439 41.934413 Loop time of 1.112e-06 on 1 procs for 0 steps with 4703 atoms 269.8% 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 | | 1.112e-06 | | |100.00 Nlocal: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17416 ave 17416 max 17416 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: 1.05235e+06 ave 1.05235e+06 max 1.05235e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1052348 Ave neighs/atom = 223.761 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 = 10 33 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) = 12.75 | 12.75 | 12.75 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 -16817.439 -16817.439 49.09365 161.50442 9.9062917 41.934413 41.934413 -3.4045525 108.58791 20.619878 2.5258813 2272.4704 Loop time of 1.292e-06 on 1 procs for 0 steps with 4703 atoms 387.0% 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 | | 1.292e-06 | | |100.00 Nlocal: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17416 ave 17416 max 17416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 526174 ave 526174 max 526174 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.05235e+06 ave 1.05235e+06 max 1.05235e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1052348 Ave neighs/atom = 223.761 Neighbor list builds = 0 Dangerous builds = 0 4703 -16817.4390724036 eV 2.52588126635777 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05