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 -56.737124 0.0000000) to (32.755560 56.737124 4.9010966) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4000006 4.5161628 4.9010966 Created 806 atoms using lattice units in orthogonal box = (0.0000000 -56.737124 0.0000000) to (32.755560 56.737124 4.9010966) create_atoms CPU = 0.006 seconds 806 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4000006 4.5161628 4.9010966 Created 806 atoms using lattice units in orthogonal box = (0.0000000 -56.737124 0.0000000) to (32.755560 56.737124 4.9010966) create_atoms CPU = 0.006 seconds 806 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 = 8 28 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 4 atoms, new total = 1608 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 = 8 28 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) = 7.945 | 7.945 | 7.945 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6935.3929 0 -6935.3929 16740.024 21 0 -7007.621 0 -7007.621 1538.0383 Loop time of 1.53382 on 1 procs for 21 steps with 1608 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 = -6935.39286975277 -7007.61436267166 -7007.62102716307 Force two-norm initial, final = 108.98917 0.29196624 Force max component initial, final = 26.823824 0.036692763 Final line search alpha, max atom move = 1.0000000 0.036692763 Iterations, force evaluations = 21 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5179 | 1.5179 | 1.5179 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087327 | 0.0087327 | 0.0087327 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007191 | | | 0.47 Nlocal: 1608.00 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10371.0 ave 10371 max 10371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146032.0 ave 146032 max 146032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146032 Ave neighs/atom = 90.815920 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.945 | 7.945 | 7.945 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -7007.621 0 -7007.621 1538.0383 18216.948 22 0 -7007.6255 0 -7007.6255 576.16927 18227.776 Loop time of 0.121989 on 1 procs for 1 steps with 1608 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7007.62102716307 -7007.62102716307 -7007.62548144247 Force two-norm initial, final = 19.066439 3.6638305 Force max component initial, final = 18.242539 3.5290419 Final line search alpha, max atom move = 5.4816930e-05 0.00019345124 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11958 | 0.11958 | 0.11958 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006329 | 0.0006329 | 0.0006329 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001776 | | | 1.46 Nlocal: 1608.00 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10362.0 ave 10362 max 10362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146268.0 ave 146268 max 146268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146268 Ave neighs/atom = 90.962687 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 = 8 28 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) = 7.576 | 7.576 | 7.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7007.6255 0 -7007.6255 576.16927 Loop time of 6.314e-06 on 1 procs for 0 steps with 1608 atoms 190.1% 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 | | 6.314e-06 | | |100.00 Nlocal: 1608.00 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10362.0 ave 10362 max 10362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146232.0 ave 146232 max 146232 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 = 146232 Ave neighs/atom = 90.940299 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) = 7.576 | 7.576 | 7.576 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 -7007.6255 -7007.6255 32.760093 113.47425 4.9033314 576.16927 576.16927 -310.23699 1956.0346 82.710251 2.2332255 597.48801 Loop time of 7.357e-06 on 1 procs for 0 steps with 1608 atoms 244.7% 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 | | 7.357e-06 | | |100.00 Nlocal: 1608.00 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10362.0 ave 10362 max 10362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146232.0 ave 146232 max 146232 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 292464.0 ave 292464 max 292464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292464 Ave neighs/atom = 181.88060 Neighbor list builds = 0 Dangerous builds = 0 1608 -7007.62548144247 eV 2.23322545729033 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02