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 -34.427001 0.0000000) to (17.212086 34.427001 2.8296494) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.2563405 3.2563405 2.8296494 Created 149 atoms using lattice units in orthogonal box = (0.0000000 -34.427001 0.0000000) to (17.212086 34.427001 2.8296494) create_atoms CPU = 0.001 seconds 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.2563405 3.2563405 2.8296494 Created 149 atoms using lattice units in orthogonal box = (0.0000000 -34.427001 0.0000000) to (17.212086 34.427001 2.8296494) create_atoms CPU = 0.001 seconds 149 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 = 5 17 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 4 atoms, new total = 294 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 = 5 17 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) = 7.019 | 7.019 | 7.019 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1264.7316 0 -1264.7316 9666.9539 29 0 -1278.6594 0 -1278.6594 -3929.7898 Loop time of 0.418457 on 1 procs for 29 steps with 294 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1264.73156251572 -1278.6586678977 -1278.65943043532 Force two-norm initial, final = 43.276656 0.076551415 Force max component initial, final = 21.257293 0.014263317 Final line search alpha, max atom move = 1.0000000 0.014263317 Iterations, force evaluations = 29 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40934 | 0.40934 | 0.40934 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055254 | 0.0055254 | 0.0055254 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003587 | | | 0.86 Nlocal: 294.000 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4697.00 ave 4697 max 4697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26646.0 ave 26646 max 26646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26646 Ave neighs/atom = 90.632653 Neighbor list builds = 0 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.019 | 7.019 | 7.019 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -1278.6594 0 -1278.6594 -3929.7898 3353.4769 31 0 -1278.6682 0 -1278.6682 -477.39671 3346.3069 Loop time of 0.0375661 on 1 procs for 2 steps with 294 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1278.65943043532 -1278.66812232451 -1278.66823740547 Force two-norm initial, final = 11.591278 0.26048800 Force max component initial, final = 8.6015597 0.21578760 Final line search alpha, max atom move = 0.00086665396 0.00018701318 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035944 | 0.035944 | 0.035944 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047191 | 0.00047191 | 0.00047191 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00115 | | | 3.06 Nlocal: 294.000 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4662.00 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26600.0 ave 26600 max 26600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26600 Ave neighs/atom = 90.476190 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 = 5 17 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) = 6.650 | 6.650 | 6.650 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1278.6682 0 -1278.6682 -477.39671 Loop time of 9.532e-06 on 1 procs for 0 steps with 294 atoms 157.4% 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 | | 9.532e-06 | | |100.00 Nlocal: 294.000 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4662.00 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26610.0 ave 26610 max 26610 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 = 26610 Ave neighs/atom = 90.510204 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) = 6.650 | 6.650 | 6.650 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 -1278.6682 -1278.6682 17.195171 68.854001 2.826377 -477.39671 -477.39671 103.21529 -1478.2626 -57.142814 2.2647827 103.29193 Loop time of 6.646e-06 on 1 procs for 0 steps with 294 atoms 255.8% 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 | | 6.646e-06 | | |100.00 Nlocal: 294.000 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4662.00 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26610.0 ave 26610 max 26610 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53220.0 ave 53220 max 53220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53220 Ave neighs/atom = 181.02041 Neighbor list builds = 0 Dangerous builds = 0 294 -1278.66823740547 eV 2.26478266761322 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00