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 -46.731431 0.0000000) to (28.617040 46.731431 8.6283622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2030982 5.3103898 5.7522415 Created 1054 atoms using lattice units in orthogonal box = (0.0000000 -46.731431 0.0000000) to (28.617040 46.731431 8.6283622) create_atoms CPU = 0.002 seconds 1054 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2030982 5.3103898 5.7522415 Created 1078 atoms using lattice units in orthogonal box = (0.0000000 -46.731431 0.0000000) to (28.617040 46.731431 8.6283622) create_atoms CPU = 0.001 seconds 1078 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 23 3 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 20 atoms, new total = 2112 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 23 3 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) = 8.501 | 8.501 | 8.501 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9022.5353 0 -9022.5353 3010.8372 148 0 -9126.5199 0 -9126.5199 480.36643 Loop time of 8.11749 on 1 procs for 148 steps with 2112 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9022.53531247804 -9126.51237699507 -9126.51993024228 Force two-norm initial, final = 15.555465 0.28117699 Force max component initial, final = 1.6105888 0.013582619 Final line search alpha, max atom move = 1.0000000 0.013582619 Iterations, force evaluations = 148 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0149 | 8.0149 | 8.0149 | 0.0 | 98.74 Neigh | 0.047752 | 0.047752 | 0.047752 | 0.0 | 0.59 Comm | 0.025832 | 0.025832 | 0.025832 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02902 | | | 0.36 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8976.00 ave 8976 max 8976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215726.0 ave 215726 max 215726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215726 Ave neighs/atom = 102.14299 Neighbor list builds = 4 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 : 148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.504 | 8.504 | 8.504 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148 0 -9126.5199 0 -9126.5199 480.36643 23077.68 181 0 -9150.7283 0 -9150.7283 116.11555 22811.154 Loop time of 1.00965 on 1 procs for 33 steps with 2112 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 = -9126.51993024236 -9150.72689831675 -9150.72832214493 Force two-norm initial, final = 1383.8839 3.2834104 Force max component initial, final = 1051.7747 2.3426572 Final line search alpha, max atom move = 0.00014045771 0.00032904426 Iterations, force evaluations = 33 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97971 | 0.97971 | 0.97971 | 0.0 | 97.03 Neigh | 0.011609 | 0.011609 | 0.011609 | 0.0 | 1.15 Comm | 0.0027334 | 0.0027334 | 0.0027334 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01561 | | | 1.55 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8897.00 ave 8897 max 8897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213317.0 ave 213317 max 213317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213317 Ave neighs/atom = 101.00237 Neighbor list builds = 1 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 24 3 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) = 8.136 | 8.136 | 8.136 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9150.7283 0 -9150.7283 116.11555 Loop time of 1.84e-06 on 1 procs for 0 steps with 2112 atoms 163.0% 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 | | 1.84e-06 | | |100.00 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400.00 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215424.0 ave 215424 max 215424 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 = 215424 Ave neighs/atom = 102.00000 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) = 8.136 | 8.136 | 8.136 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 -9150.7283 -9150.7283 27.712072 94.810922 8.6820021 116.11555 116.11555 83.262883 166.91338 98.170382 2.3991675 9228.348 Loop time of 3.681e-06 on 1 procs for 0 steps with 2112 atoms 217.3% 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 | | 3.681e-06 | | |100.00 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400.00 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215424.0 ave 215424 max 215424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430848.0 ave 430848 max 430848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430848 Ave neighs/atom = 204.00000 Neighbor list builds = 0 Dangerous builds = 0 2112 -9150.72832214494 eV 2.39916746580937 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09