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 -39.386428 0.0000000) to (19.293604 39.386428 8.6283622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1449612 4.7259486 5.7522415 Created 612 atoms using lattice units in orthogonal box = (0.0000000 -39.386428 0.0000000) to (19.293604 39.386428 8.6283622) create_atoms CPU = 0.001 seconds 612 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1449612 4.7259486 5.7522415 Created 612 atoms using lattice units in orthogonal box = (0.0000000 -39.386428 0.0000000) to (19.293604 39.386428 8.6283622) create_atoms CPU = 0.001 seconds 612 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 = 5 20 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 36 atoms, new total = 1188 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 = 5 20 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) = 7.877 | 7.877 | 7.877 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5027.9102 0 -5027.9102 4704.4906 372 0 -5106.5079 0 -5106.5079 -19005.323 Loop time of 10.4752 on 1 procs for 372 steps with 1188 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 = -5027.91019912017 -5106.50355327055 -5106.50786229106 Force two-norm initial, final = 29.056362 0.24136491 Force max component initial, final = 5.7408532 0.054076020 Final line search alpha, max atom move = 1.0000000 0.054076020 Iterations, force evaluations = 372 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.361 | 10.361 | 10.361 | 0.0 | 98.91 Neigh | 0.04401 | 0.04401 | 0.04401 | 0.0 | 0.42 Comm | 0.036617 | 0.036617 | 0.036617 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03357 | | | 0.32 Nlocal: 1188.00 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6566.00 ave 6566 max 6566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120048.0 ave 120048 max 120048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120048 Ave neighs/atom = 101.05051 Neighbor list builds = 7 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 : 372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.877 | 7.877 | 7.877 Mbytes Step Temp E_pair E_mol TotEng Press Volume 372 0 -5106.5079 0 -5106.5079 -19005.323 13113.491 398 0 -5114.4564 0 -5114.4564 16475.57 12879.117 Loop time of 0.395573 on 1 procs for 26 steps with 1188 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 = -5106.50786229103 -5114.45527199063 -5114.45642207925 Force two-norm initial, final = 650.32791 4.2900685 Force max component initial, final = 645.50144 2.5497945 Final line search alpha, max atom move = 0.00037953682 0.00096774087 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38747 | 0.38747 | 0.38747 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006795 | | | 1.72 Nlocal: 1188.00 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6559.00 ave 6559 max 6559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119937.0 ave 119937 max 119937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119937 Ave neighs/atom = 100.95707 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 = 5 20 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) = 7.508 | 7.508 | 7.508 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5114.4564 0 -5114.4564 16475.57 Loop time of 1.811e-06 on 1 procs for 0 steps with 1188 atoms 165.7% 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 | | 1.811e-06 | | |100.00 Nlocal: 1188.00 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6613.00 ave 6613 max 6613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121234.0 ave 121234 max 121234 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 = 121234 Ave neighs/atom = 102.04882 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) = 7.508 | 7.508 | 7.508 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 -5114.4564 -5114.4564 18.806669 78.772855 8.6935595 16475.57 16475.57 309.19178 49286.437 -168.91846 2.212309 5255.9665 Loop time of 1.787e-06 on 1 procs for 0 steps with 1188 atoms 167.9% 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 | | 1.787e-06 | | |100.00 Nlocal: 1188.00 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6613.00 ave 6613 max 6613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121234.0 ave 121234 max 121234 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 242468.0 ave 242468 max 242468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242468 Ave neighs/atom = 204.09764 Neighbor list builds = 0 Dangerous builds = 0 1188 -5114.45642207925 eV 2.21230902176104 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11