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 -37.610159 0.0000000) to (26.594398 37.610159 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1322523 5.9384461 4.9815872 Created 456 atoms using lattice units in orthogonal box = (0.0000000 -37.610159 0.0000000) to (26.594398 37.610159 4.9815872) create_atoms CPU = 0.001 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1322523 5.9384461 4.9815872 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -37.610159 0.0000000) to (26.594398 37.610159 4.9815872) create_atoms CPU = 0.001 seconds 458 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 19 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 12 atoms, new total = 902 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 19 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) = 7.288 | 7.288 | 7.288 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3641.8532 0 -3641.8532 44381.141 232 0 -3881.9523 0 -3881.9523 -21383.318 Loop time of 5.22447 on 1 procs for 232 steps with 902 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 = -3641.85323057704 -3881.94886609223 -3881.95226104239 Force two-norm initial, final = 313.10076 0.19480053 Force max component initial, final = 97.198282 0.029906138 Final line search alpha, max atom move = 0.92418896 0.027638922 Iterations, force evaluations = 232 429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1515 | 5.1515 | 5.1515 | 0.0 | 98.60 Neigh | 0.024335 | 0.024335 | 0.024335 | 0.0 | 0.47 Comm | 0.028304 | 0.028304 | 0.028304 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02035 | | | 0.39 Nlocal: 902.000 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6682.00 ave 6682 max 6682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92022.0 ave 92022 max 92022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92022 Ave neighs/atom = 102.01996 Neighbor list builds = 5 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 : 232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.289 | 7.289 | 7.289 Mbytes Step Temp E_pair E_mol TotEng Press Volume 232 0 -3881.9523 0 -3881.9523 -21383.318 9965.3619 247 0 -3883.7398 0 -3883.7398 -112.56601 9867.0877 Loop time of 0.198295 on 1 procs for 15 steps with 902 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 = -3881.95226104239 -3883.73942719889 -3883.73978550899 Force two-norm initial, final = 282.34775 1.7949743 Force max component initial, final = 263.31370 0.90471196 Final line search alpha, max atom move = 0.00058375639 0.00052813139 Iterations, force evaluations = 15 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19349 | 0.19349 | 0.19349 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00087286 | 0.00087286 | 0.00087286 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003929 | | | 1.98 Nlocal: 902.000 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6691.00 ave 6691 max 6691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92056.0 ave 92056 max 92056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92056 Ave neighs/atom = 102.05765 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 19 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) = 6.921 | 6.921 | 6.921 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3883.7398 0 -3883.7398 -112.56601 Loop time of 1.832e-06 on 1 procs for 0 steps with 902 atoms 163.8% 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 | | 1.832e-06 | | |100.00 Nlocal: 902.000 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6768.00 ave 6768 max 6768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92636.0 ave 92636 max 92636 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 = 92636 Ave neighs/atom = 102.70067 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) = 6.921 | 6.921 | 6.921 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 -3883.7398 -3883.7398 26.726266 75.133855 4.9137723 -112.56601 -112.56601 -145.42747 -47.367014 -144.90354 2.2860633 3214.7634 Loop time of 2.008e-06 on 1 procs for 0 steps with 902 atoms 149.4% 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 | | 2.008e-06 | | |100.00 Nlocal: 902.000 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6768.00 ave 6768 max 6768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92636.0 ave 92636 max 92636 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185272.0 ave 185272 max 185272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185272 Ave neighs/atom = 205.40133 Neighbor list builds = 0 Dangerous builds = 0 902 -3883.73978550899 eV 2.28606334221116 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05