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 = 2.8296494 2.8296494 2.8296494 Created orthogonal box = (0.0000000 -30.212388 0.0000000) to (21.363385 30.212388 4.0017286) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8723509 4.7703771 4.0017286 Created 228 atoms using lattice units in orthogonal box = (0.0000000 -30.212388 0.0000000) to (21.363385 30.212388 4.0017286) create_atoms CPU = 0.003 seconds 228 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8723509 4.7703771 4.0017286 Created 230 atoms using lattice units in orthogonal box = (0.0000000 -30.212388 0.0000000) to (21.363385 30.212388 4.0017286) create_atoms CPU = 0.002 seconds 230 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 = 6 15 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 2 atoms, new total = 456 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 = 6 15 1 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) = 7.088 | 7.088 | 7.088 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1780.9915 0 -1780.9915 73621.251 58 0 -1981.7978 0 -1981.7978 5014.7385 Loop time of 1.22714 on 1 procs for 58 steps with 456 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1780.99154278886 -1981.79597022507 -1981.79784740944 Force two-norm initial, final = 231.84398 0.14940049 Force max component initial, final = 75.408017 0.036952073 Final line search alpha, max atom move = 1.0000000 0.036952073 Iterations, force evaluations = 58 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1971 | 1.1971 | 1.1971 | 0.0 | 97.55 Neigh | 0.010317 | 0.010317 | 0.010317 | 0.0 | 0.84 Comm | 0.011143 | 0.011143 | 0.011143 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008566 | | | 0.70 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4664.00 ave 4664 max 4664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41678.0 ave 41678 max 41678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41678 Ave neighs/atom = 91.399123 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.088 | 7.088 | 7.088 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -1981.7978 0 -1981.7978 5014.7385 5165.7424 62 0 -1981.838 0 -1981.838 87.362768 5179.2637 Loop time of 0.0840261 on 1 procs for 4 steps with 456 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1981.79784740944 -1981.83792752863 -1981.83800074618 Force two-norm initial, final = 33.239647 0.65591824 Force max component initial, final = 30.665733 0.57360167 Final line search alpha, max atom move = 0.00082052057 0.00047065197 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081249 | 0.081249 | 0.081249 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000678 | 0.000678 | 0.000678 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0021 | | | 2.50 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4664.00 ave 4664 max 4664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41688.0 ave 41688 max 41688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41688 Ave neighs/atom = 91.421053 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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 6 15 1 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) = 6.720 | 6.720 | 6.720 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1981.838 0 -1981.838 87.362768 Loop time of 6.666e-06 on 1 procs for 0 steps with 456 atoms 180.0% 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 | | 6.666e-06 | | |100.00 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4664.00 ave 4664 max 4664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41614.0 ave 41614 max 41614 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 = 41614 Ave neighs/atom = 91.258772 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) = 6.720 | 6.720 | 6.720 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 -1981.838 -1981.838 21.371274 60.580091 4.0004394 87.362768 87.362768 177.50602 66.232751 18.349531 2.212783 395.16657 Loop time of 6.815e-06 on 1 procs for 0 steps with 456 atoms 264.1% 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 | | 6.815e-06 | | |100.00 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4664.00 ave 4664 max 4664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41614.0 ave 41614 max 41614 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83228.0 ave 83228 max 83228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83228 Ave neighs/atom = 182.51754 Neighbor list builds = 0 Dangerous builds = 0 456 -1981.83800074618 eV 2.21278303832203 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01