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 -56.027030 0.0000000) to (34.307676 56.027030 6.9311973) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9675544 4.0017286 4.6207982 Created 1182 atoms using lattice units in orthogonal box = (0.0000000 -56.027030 0.0000000) to (34.307676 56.027030 6.9311973) create_atoms CPU = 0.002 seconds 1182 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9675544 4.0017286 4.6207982 Created 1182 atoms using lattice units in orthogonal box = (0.0000000 -56.027030 0.0000000) to (34.307676 56.027030 6.9311973) create_atoms CPU = 0.001 seconds 1182 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 = 9 28 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 = 2340 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 = 9 28 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) = 8.632 | 8.632 | 8.632 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10141.462 0 -10141.462 4915.1109 41 0 -10191.023 0 -10191.023 -2293.7425 Loop time of 2.10414 on 1 procs for 41 steps with 2340 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 = -10141.4616735837 -10191.015360941 -10191.0228047339 Force two-norm initial, final = 70.087677 0.27066129 Force max component initial, final = 12.702590 0.021983051 Final line search alpha, max atom move = 1.0000000 0.021983051 Iterations, force evaluations = 41 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0866 | 2.0866 | 2.0866 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093166 | 0.0093166 | 0.0093166 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008189 | | | 0.39 Nlocal: 2340.00 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11510.0 ave 11510 max 11510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211266.0 ave 211266 max 211266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211266 Ave neighs/atom = 90.284615 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.633 | 8.633 | 8.633 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -10191.023 0 -10191.023 -2293.7425 26645.701 43 0 -10191.052 0 -10191.052 -164.84365 26608.68 Loop time of 0.131311 on 1 procs for 2 steps with 2340 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 = -10191.0228047339 -10191.0520369315 -10191.0520636208 Force two-norm initial, final = 58.934452 0.36931773 Force max component initial, final = 45.596403 0.18611664 Final line search alpha, max atom move = 0.0010136708 0.00018866100 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1288 | 0.1288 | 0.1288 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045464 | 0.00045464 | 0.00045464 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002058 | | | 1.57 Nlocal: 2340.00 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11479.0 ave 11479 max 11479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211176.0 ave 211176 max 211176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211176 Ave neighs/atom = 90.246154 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 = 9 28 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) = 8.265 | 8.265 | 8.265 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10191.052 0 -10191.052 -164.84365 Loop time of 1.731e-06 on 1 procs for 0 steps with 2340 atoms 173.3% 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 | | 1.731e-06 | | |100.00 Nlocal: 2340.00 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11479.0 ave 11479 max 11479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211230.0 ave 211230 max 211230 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 = 211230 Ave neighs/atom = 90.269231 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) = 8.265 | 8.265 | 8.265 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 -10191.052 -10191.052 34.287175 112.05406 6.9257055 -164.84365 -164.84365 9.0763936 -514.80503 11.197679 2.175418 933.1454 Loop time of 2.488e-06 on 1 procs for 0 steps with 2340 atoms 160.8% 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 | | 2.488e-06 | | |100.00 Nlocal: 2340.00 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11479.0 ave 11479 max 11479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211230.0 ave 211230 max 211230 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422460.0 ave 422460 max 422460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422460 Ave neighs/atom = 180.53846 Neighbor list builds = 0 Dangerous builds = 0 2340 -10191.0520636208 eV 2.17541798877862 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02