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 -42.726769 0.0000000) to (30.212388 42.726769 4.0017286) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7703771 4.8723509 4.0017286 Created 455 atoms using lattice units in orthogonal box = (0.0000000 -42.726769 0.0000000) to (30.212388 42.726769 4.0017286) create_atoms CPU = 0.004 seconds 455 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7703771 4.8723509 4.0017286 Created 457 atoms using lattice units in orthogonal box = (0.0000000 -42.726769 0.0000000) to (30.212388 42.726769 4.0017286) create_atoms CPU = 0.004 seconds 457 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 = 8 21 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 0 atoms, new total = 912 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 = 8 21 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) = 7.286 | 7.286 | 7.286 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3748.412 0 -3748.412 45167.552 96 0 -3967.0884 0 -3967.0884 5167.5827 Loop time of 4.11733 on 1 procs for 96 steps with 912 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 = -3748.41202418764 -3967.085077136 -3967.08837433505 Force two-norm initial, final = 256.91577 0.20935897 Force max component initial, final = 62.364178 0.036373685 Final line search alpha, max atom move = 1.0000000 0.036373685 Iterations, force evaluations = 96 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0431 | 4.0431 | 4.0431 | 0.0 | 98.20 Neigh | 0.020697 | 0.020697 | 0.020697 | 0.0 | 0.50 Comm | 0.031116 | 0.031116 | 0.031116 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0224 | | | 0.54 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7903.00 ave 7903 max 7903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82870.0 ave 82870 max 82870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82870 Ave neighs/atom = 90.866228 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 : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.292 | 7.292 | 7.292 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -3967.0884 0 -3967.0884 5167.5827 10331.485 100 0 -3967.1804 0 -3967.1804 12.943306 10361.109 Loop time of 0.167288 on 1 procs for 4 steps with 912 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 = -3967.08837433505 -3967.17986635026 -3967.18040329731 Force two-norm initial, final = 69.157675 0.92852391 Force max component initial, final = 63.862476 0.78179475 Final line search alpha, max atom move = 0.00019955371 0.00015601005 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16248 | 0.16248 | 0.16248 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003623 | | | 2.17 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8306.00 ave 8306 max 8306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82901.0 ave 82901 max 82901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82901 Ave neighs/atom = 90.900219 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 = 8 21 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) = 6.924 | 6.924 | 6.924 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3967.1804 0 -3967.1804 12.943306 Loop time of 6.295e-06 on 1 procs for 0 steps with 912 atoms 174.7% 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 | | 6.295e-06 | | |100.00 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8306.00 ave 8306 max 8306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82808.0 ave 82808 max 82808 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 = 82808 Ave neighs/atom = 90.798246 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) = 6.924 | 6.924 | 6.924 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 -3967.1804 -3967.1804 30.226184 85.695743 4.0000339 12.943306 12.943306 120.94701 -25.935697 -56.181393 2.1947936 526.72953 Loop time of 6.765e-06 on 1 procs for 0 steps with 912 atoms 295.6% 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 | | 6.765e-06 | | |100.00 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8306.00 ave 8306 max 8306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82808.0 ave 82808 max 82808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165616.0 ave 165616 max 165616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165616 Ave neighs/atom = 181.59649 Neighbor list builds = 0 Dangerous builds = 0 912 -3967.18040329731 eV 2.19479361045087 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04