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 -36.610563 0.0000000) to (25.885087 36.610563 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7522415 4.7453571 4.9815872 Created 440 atoms using lattice units in orthogonal box = (0.0000000 -36.610563 0.0000000) to (25.885087 36.610563 4.9815872) create_atoms CPU = 0.001 seconds 440 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 -36.610563 0.0000000) to (25.885087 36.610563 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 24 atoms, new total = 856 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) = 7.282 | 7.282 | 7.282 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3614.579 0 -3614.579 10805.033 138 0 -3684.6373 0 -3684.6373 -14902.348 Loop time of 2.46815 on 1 procs for 138 steps with 856 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 = -3614.57904499 -3684.6338467006 -3684.63733537519 Force two-norm initial, final = 29.624084 0.19877853 Force max component initial, final = 6.7395600 0.038709660 Final line search alpha, max atom move = 1.0000000 0.038709660 Iterations, force evaluations = 138 241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4325 | 2.4325 | 2.4325 | 0.0 | 98.56 Neigh | 0.012511 | 0.012511 | 0.012511 | 0.0 | 0.51 Comm | 0.012926 | 0.012926 | 0.012926 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0102 | | | 0.41 Nlocal: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6448.00 ave 6448 max 6448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88463.0 ave 88463 max 88463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88463 Ave neighs/atom = 103.34463 Neighbor list builds = 3 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 : 138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.284 | 7.284 | 7.284 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138 0 -3684.6373 0 -3684.6373 -14902.348 9441.7776 146 0 -3685.1222 0 -3685.1222 -17581.531 9453.5536 Loop time of 0.103202 on 1 procs for 8 steps with 856 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 = -3684.63733537519 -3685.11909071358 -3685.12219287188 Force two-norm initial, final = 98.198846 0.68636319 Force max component initial, final = 80.316045 0.11061032 Final line search alpha, max atom move = 0.00016649605 1.8416182e-05 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1007 | 0.1007 | 0.1007 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046843 | 0.00046843 | 0.00046843 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002029 | | | 1.97 Nlocal: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6447.00 ave 6447 max 6447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88541.0 ave 88541 max 88541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88541 Ave neighs/atom = 103.43575 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 = 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) = 6.915 | 6.915 | 6.915 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3685.1222 0 -3685.1222 -17581.531 Loop time of 1.79e-06 on 1 procs for 0 steps with 856 atoms 167.6% 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 | | 1.79e-06 | | |100.00 Nlocal: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6447.00 ave 6447 max 6447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88406.0 ave 88406 max 88406 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 = 88406 Ave neighs/atom = 103.27804 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) = 6.915 | 6.915 | 6.915 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 -3685.1222 -3685.1222 26.081953 73.221126 4.9501526 -17581.531 -17581.531 -18.888671 -52715.692 -10.011304 2.3424938 3396.4791 Loop time of 2.15e-06 on 1 procs for 0 steps with 856 atoms 139.5% 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 | | 2.15e-06 | | |100.00 Nlocal: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6447.00 ave 6447 max 6447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88406.0 ave 88406 max 88406 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176812.0 ave 176812 max 176812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176812 Ave neighs/atom = 206.55607 Neighbor list builds = 0 Dangerous builds = 0 856 -3685.12219287188 eV 2.34249381182187 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02