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 -32.510197 0.0000000) to (22.988181 32.510197 4.0017286) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.4830577 4.4332087 4.0017286 Created 264 atoms using lattice units in orthogonal box = (0.0000000 -32.510197 0.0000000) to (22.988181 32.510197 4.0017286) create_atoms CPU = 0.003 seconds 264 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.4830577 4.4332087 4.0017286 Created 266 atoms using lattice units in orthogonal box = (0.0000000 -32.510197 0.0000000) to (22.988181 32.510197 4.0017286) create_atoms CPU = 0.002 seconds 266 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 2 atoms, new total = 528 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) = 7.127 | 7.127 | 7.127 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1880.867 0 -1880.867 80319.337 75 0 -2292.492 0 -2292.492 6425.722 Loop time of 1.79734 on 1 procs for 75 steps with 528 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1880.86703172287 -2292.48978873634 -2292.49195481025 Force two-norm initial, final = 295.15956 0.15958924 Force max component initial, final = 81.562426 0.029890168 Final line search alpha, max atom move = 1.0000000 0.029890168 Iterations, force evaluations = 75 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.758 | 1.758 | 1.758 | 0.0 | 97.81 Neigh | 0.01211 | 0.01211 | 0.01211 | 0.0 | 0.67 Comm | 0.01568 | 0.01568 | 0.01568 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01156 | | | 0.64 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5167.00 ave 5167 max 5167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448.0 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 91.757576 Neighbor list builds = 2 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.127 | 7.127 | 7.127 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -2292.492 0 -2292.492 6425.722 5981.386 78 0 -2292.5507 0 -2292.5507 -228.59999 6004.1777 Loop time of 0.0694451 on 1 procs for 3 steps with 528 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 = -2292.49195481025 -2292.54880712229 -2292.55066599077 Force two-norm initial, final = 45.188348 1.5763356 Force max component initial, final = 36.779636 1.1513675 Final line search alpha, max atom move = 0.00023405469 0.00026948297 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067183 | 0.067183 | 0.067183 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005296 | 0.0005296 | 0.0005296 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001733 | | | 2.50 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5183.00 ave 5183 max 5183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296.0 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 91.469697 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) = 6.759 | 6.759 | 6.759 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2292.5507 0 -2292.5507 -228.59999 Loop time of 6.205e-06 on 1 procs for 0 steps with 528 atoms 177.3% 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 | | 6.205e-06 | | |100.00 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5183.00 ave 5183 max 5183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236.0 ave 48236 max 48236 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 = 48236 Ave neighs/atom = 91.356061 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) = 6.759 | 6.759 | 6.759 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 -2292.5507 -2292.5507 23.017566 65.18235 4.0018806 -228.59999 -228.59999 -129.65794 -248.89528 -307.24674 2.1981448 316.46044 Loop time of 6.485e-06 on 1 procs for 0 steps with 528 atoms 277.6% 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 | | 6.485e-06 | | |100.00 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5183.00 ave 5183 max 5183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236.0 ave 48236 max 48236 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96472.0 ave 96472 max 96472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96472 Ave neighs/atom = 182.71212 Neighbor list builds = 0 Dangerous builds = 0 528 -2292.55066599077 eV 2.1981447984083 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02