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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5225141 3.5225141 3.5225141 Created orthogonal box = (0.0000000 -36.607041 0.0000000) to (25.885087 36.607041 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7522415 4.7453571 4.9815872 Created 432 atoms using lattice units in orthogonal box = (0.0000000 -36.607041 0.0000000) to (25.885087 36.607041 4.9815872) create_atoms CPU = 0.001 seconds 432 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7522415 4.7453571 4.9815872 Created 440 atoms using lattice units in orthogonal box = (0.0000000 -36.607041 0.0000000) to (25.885087 36.607041 4.9815872) create_atoms CPU = 0.001 seconds 440 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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 7 18 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 8 atoms, new total = 864 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/SM_906654900816_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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 7 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.278 | 7.278 | 7.278 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3631.1215 0 -3631.1215 33044.92 150 0 -3724.5297 0 -3724.5297 1887.627 Loop time of 3.2793 on 1 procs for 150 steps with 864 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3631.12147131383 -3724.52652973585 -3724.52967269501 Force two-norm initial, final = 72.962784 0.18263228 Force max component initial, final = 10.211097 0.028396648 Final line search alpha, max atom move = 1.0000000 0.028396648 Iterations, force evaluations = 150 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2341 | 3.2341 | 3.2341 | 0.0 | 98.62 Neigh | 0.010268 | 0.010268 | 0.010268 | 0.0 | 0.31 Comm | 0.019992 | 0.019992 | 0.019992 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01493 | | | 0.46 Nlocal: 864.000 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6429.00 ave 6429 max 6429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90677.0 ave 90677 max 90677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90677 Ave neighs/atom = 104.95023 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.278 | 7.278 | 7.278 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150 0 -3724.5297 0 -3724.5297 1887.627 9440.8692 188 0 -3731.283 0 -3731.283 -180.38149 9439.9335 Loop time of 0.485976 on 1 procs for 38 steps with 864 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 = -3724.52967269501 -3731.28145608593 -3731.28303337259 Force two-norm initial, final = 310.75595 4.1621140 Force max component initial, final = 224.69907 2.1923974 Final line search alpha, max atom move = 0.00012163272 0.00026666727 Iterations, force evaluations = 38 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46464 | 0.46464 | 0.46464 | 0.0 | 95.61 Neigh | 0.0085031 | 0.0085031 | 0.0085031 | 0.0 | 1.75 Comm | 0.0024212 | 0.0024212 | 0.0024212 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01041 | | | 2.14 Nlocal: 864.000 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6477.00 ave 6477 max 6477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89374.0 ave 89374 max 89374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89374 Ave neighs/atom = 103.44213 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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 7 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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, copy from (1) attributes: half, newton on pair build: copy 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) = 6.909 | 6.909 | 6.909 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3731.283 0 -3731.283 -180.38149 Loop time of 1.721e-06 on 1 procs for 0 steps with 864 atoms 174.3% 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 | | 1.721e-06 | | |100.00 Nlocal: 864.000 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6477.00 ave 6477 max 6477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89229.0 ave 89229 max 89229 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89229 Ave neighs/atom = 103.27431 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.909 | 6.909 | 6.909 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 -3731.283 -3731.283 26.587934 70.881444 5.0090087 -180.38149 -180.38149 -382.20439 24.660309 -183.6004 2.3546494 3563.9023 Loop time of 2.316e-06 on 1 procs for 0 steps with 864 atoms 172.7% 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 | | 2.316e-06 | | |100.00 Nlocal: 864.000 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6477.00 ave 6477 max 6477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89229.0 ave 89229 max 89229 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178458.0 ave 178458 max 178458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178458 Ave neighs/atom = 206.54861 Neighbor list builds = 0 Dangerous builds = 0 864 -3731.28303337259 eV 2.35464943462241 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04