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 -32.758390 0.0000000) to (23.161679 32.758390 4.0017286) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4940571 4.8888896 4.0017286 Created 270 atoms using lattice units in orthogonal box = (0.0000000 -32.758390 0.0000000) to (23.161679 32.758390 4.0017286) create_atoms CPU = 0.001 seconds 270 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4940571 4.8888896 4.0017286 Created 270 atoms using lattice units in orthogonal box = (0.0000000 -32.758390 0.0000000) to (23.161679 32.758390 4.0017286) create_atoms CPU = 0.001 seconds 270 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 = 6 16 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 8 atoms, new total = 532 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 = 6 16 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) = 7.131 | 7.131 | 7.131 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2282.1612 0 -2282.1612 15591.867 13 0 -2309.6437 0 -2309.6437 -523.72608 Loop time of 0.177371 on 1 procs for 13 steps with 532 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 = -2282.16115419545 -2309.64237130152 -2309.64368449669 Force two-norm initial, final = 64.758624 0.12597106 Force max component initial, final = 16.500107 0.027540543 Final line search alpha, max atom move = 1.0000000 0.027540543 Iterations, force evaluations = 13 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17511 | 0.17511 | 0.17511 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013124 | 0.0013124 | 0.0013124 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009454 | | | 0.53 Nlocal: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5148.00 ave 5148 max 5148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200.0 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 90.601504 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.131 | 7.131 | 7.131 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -2309.6437 0 -2309.6437 -523.72608 6072.5376 14 0 -2309.645 0 -2309.645 329.02636 6068.8792 Loop time of 0.0220881 on 1 procs for 1 steps with 532 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.64368449669 -2309.64368449669 -2309.6449549296 Force two-norm initial, final = 5.4945452 0.94592894 Force max component initial, final = 4.9281534 0.81382550 Final line search alpha, max atom move = 0.00020291576 0.00016513802 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021461 | 0.021461 | 0.021461 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012968 | 0.00012968 | 0.00012968 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004976 | | | 2.25 Nlocal: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5148.00 ave 5148 max 5148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172.0 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 90.548872 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 = 6 16 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) = 6.763 | 6.763 | 6.763 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2309.645 0 -2309.645 329.02636 Loop time of 2.15e-06 on 1 procs for 0 steps with 532 atoms 93.0% 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: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5148.00 ave 5148 max 5148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48182.0 ave 48182 max 48182 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 = 48182 Ave neighs/atom = 90.567669 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) = 6.763 | 6.763 | 6.763 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 -2309.645 -2309.645 23.152327 65.51678 4.0009331 329.02636 329.02636 -122.53069 894.80358 214.8062 2.2262938 410.26455 Loop time of 2.667e-06 on 1 procs for 0 steps with 532 atoms 112.5% 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 | | 2.667e-06 | | |100.00 Nlocal: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5148.00 ave 5148 max 5148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48182.0 ave 48182 max 48182 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96364.0 ave 96364 max 96364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96364 Ave neighs/atom = 181.13534 Neighbor list builds = 0 Dangerous builds = 0 532 -2309.6449549296 eV 2.22629376003041 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00