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 -39.852698 0.0000000) to (6.1011734 39.852698 8.6283622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1011734 4.9815872 5.7522415 Created 192 atoms using lattice units in orthogonal box = (0.0000000 -39.852698 0.0000000) to (6.1011734 39.852698 8.6283622) create_atoms CPU = 0.001 seconds 192 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1011734 4.9815872 5.7522415 Created 198 atoms using lattice units in orthogonal box = (0.0000000 -39.852698 0.0000000) to (6.1011734 39.852698 8.6283622) create_atoms CPU = 0.001 seconds 198 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 = 2 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 6 atoms, new total = 384 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 = 2 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) = 7.283 | 7.283 | 7.283 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1644.9091 0 -1644.9091 0.03812447 1 0 -1644.9091 0 -1644.9091 0.03812447 Loop time of 0.0150679 on 1 procs for 1 steps with 384 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1644.90908870947 -1644.90908870947 -1644.90908870957 Force two-norm initial, final = 1.0116259e-07 3.1869845e-08 Force max component initial, final = 2.6057137e-08 8.3142154e-09 Final line search alpha, max atom move = 1.0000000 8.3142154e-09 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014807 | 0.014807 | 0.014807 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013621 | 0.00013621 | 0.00013621 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001247 | | | 0.83 Nlocal: 384.000 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5004.00 ave 5004 max 5004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38400.0 ave 38400 max 38400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38400 Ave neighs/atom = 100.00000 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.283 | 7.283 | 7.283 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -1644.9091 0 -1644.9091 0.03812447 4195.9419 2 0 -1644.9091 0 -1644.9091 0.0026718543 4195.9419 Loop time of 0.0152359 on 1 procs for 1 steps with 384 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1644.90908870957 -1644.90908870957 -1644.90908871015 Force two-norm initial, final = 0.00017293535 1.2120622e-05 Force max component initial, final = 9.9929513e-05 7.0666209e-06 Final line search alpha, max atom move = 1.0000000 7.0666209e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014661 | 0.014661 | 0.014661 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012546 | 0.00012546 | 0.00012546 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004496 | | | 2.95 Nlocal: 384.000 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5004.00 ave 5004 max 5004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38400.0 ave 38400 max 38400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38400 Ave neighs/atom = 100.00000 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 = 2 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) = 6.915 | 6.915 | 6.915 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1644.9091 0 -1644.9091 0.0026718543 Loop time of 2.496e-06 on 1 procs for 0 steps with 384 atoms 120.2% 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 | | 2.496e-06 | | |100.00 Nlocal: 384.000 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5004.00 ave 5004 max 5004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38400.0 ave 38400 max 38400 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 = 38400 Ave neighs/atom = 100.00000 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) = 6.915 | 6.915 | 6.915 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 -1644.9091 -1644.9091 6.1011735 79.705396 8.6283623 0.0026718543 0.0026718543 0.0026983152 0.002627021 0.0026902268 2.4907936 2.4866627e-16 Loop time of 2.385e-06 on 1 procs for 0 steps with 384 atoms 251.6% 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 | | 2.385e-06 | | |100.00 Nlocal: 384.000 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5004.00 ave 5004 max 5004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38400.0 ave 38400 max 38400 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76800.0 ave 76800 max 76800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76800 Ave neighs/atom = 200.00000 Neighbor list builds = 0 Dangerous builds = 0 384 -1644.90908871015 eV 2.49079363697962 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01