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_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6583648 3.6583648 3.6583648 Created orthogonal box = (0.0000000 -39.571265 0.0000000) to (13.190422 39.571265 3.6583648) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0732392 5.0732392 3.6583648 Created 156 atoms using lattice units in orthogonal box = (0.0000000 -39.571265 0.0000000) to (13.190422 39.571265 3.6583648) create_atoms CPU = 0.002 seconds 156 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0732392 5.0732392 3.6583648 Created 158 atoms using lattice units in orthogonal box = (0.0000000 -39.571265 0.0000000) to (13.190422 39.571265 3.6583648) create_atoms CPU = 0.001 seconds 158 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 22 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (3) pair eam/fs, perpetual, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Deleted 0 atoms, new total = 314 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_237089298463_001#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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 22 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.199 | 5.199 | 5.199 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1157.4249 0 -1157.4249 102335.26 172 0 -1255.6326 0 -1255.6326 3930.1102 Loop time of 2.29036 on 1 procs for 172 steps with 314 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1157.42488226533 -1255.63140094004 -1255.63261628809 Force two-norm initial, final = 229.29662 0.096892793 Force max component initial, final = 77.195381 0.017274297 Final line search alpha, max atom move = 1.0000000 0.017274297 Iterations, force evaluations = 172 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.24 | 2.24 | 2.24 | 0.0 | 97.80 Neigh | 0.0053081 | 0.0053081 | 0.0053081 | 0.0 | 0.23 Comm | 0.025188 | 0.025188 | 0.025188 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01989 | | | 0.87 Nlocal: 314.000 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611.00 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21872.0 ave 21872 max 21872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21872 Ave neighs/atom = 69.656051 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 : 172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.199 | 5.199 | 5.199 Mbytes Step Temp E_pair E_mol TotEng Press Volume 172 0 -1255.6326 0 -1255.6326 3930.1102 3819.0525 295 0 -1263.2353 0 -1263.2353 351.6466 3820.0743 Loop time of 1.08053 on 1 procs for 123 steps with 314 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 = -1255.63261628809 -1263.23407033598 -1263.23526070185 Force two-norm initial, final = 163.81262 2.5326187 Force max component initial, final = 129.84424 1.6897660 Final line search alpha, max atom move = 0.00057255206 0.00096747899 Iterations, force evaluations = 123 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0171 | 1.0171 | 1.0171 | 0.0 | 94.13 Neigh | 0.011365 | 0.011365 | 0.011365 | 0.0 | 1.05 Comm | 0.01144 | 0.01144 | 0.01144 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0406 | | | 3.76 Nlocal: 314.000 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3621.00 ave 3621 max 3621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330.0 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 71.114650 Neighbor list builds = 4 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 21 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (3) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (4) 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) = 5.081 | 5.081 | 5.081 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1263.2353 0 -1263.2353 351.6466 Loop time of 6.545e-06 on 1 procs for 0 steps with 314 atoms 183.3% 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 | | 6.545e-06 | | |100.00 Nlocal: 314.000 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3621.00 ave 3621 max 3621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22352.0 ave 22352 max 22352 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 = 22352 Ave neighs/atom = 71.184713 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) = 5.081 | 5.081 | 5.081 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 -1263.2353 -1263.2353 13.223681 74.486722 3.8782926 351.6466 351.6466 -142.2625 445.89316 751.30914 2.2415882 165.8114 Loop time of 6.695e-06 on 1 procs for 0 steps with 314 atoms 268.9% 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 | | 6.695e-06 | | |100.00 Nlocal: 314.000 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3621.00 ave 3621 max 3621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22352.0 ave 22352 max 22352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44704.0 ave 44704 max 44704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44704 Ave neighs/atom = 142.36943 Neighbor list builds = 0 Dangerous builds = 0 314 -1263.23526070185 eV 2.24158822464727 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04