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 -29.677614 0.0000000) to (36.347505 29.677614 6.9311973) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6260461 4.3167438 4.6207982 Created 658 atoms using lattice units in orthogonal box = (0.0000000 -29.677614 0.0000000) to (36.347505 29.677614 6.9311973) create_atoms CPU = 0.001 seconds 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6260461 4.3167438 4.6207982 Created 664 atoms using lattice units in orthogonal box = (0.0000000 -29.677614 0.0000000) to (36.347505 29.677614 6.9311973) create_atoms CPU = 0.001 seconds 664 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 = 9 15 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 2 atoms, new total = 1320 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 = 9 15 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) = 7.829 | 7.829 | 7.829 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4691.6996 0 -4691.6996 87537.36 50 0 -5727.7128 0 -5727.7128 3212.7808 Loop time of 1.39638 on 1 procs for 50 steps with 1320 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 = -4691.69956386525 -5727.70781793962 -5727.71284286028 Force two-norm initial, final = 493.58251 0.20078462 Force max component initial, final = 78.648380 0.022183001 Final line search alpha, max atom move = 1.0000000 0.022183001 Iterations, force evaluations = 50 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3682 | 1.3682 | 1.3682 | 0.0 | 97.98 Neigh | 0.014366 | 0.014366 | 0.014366 | 0.0 | 1.03 Comm | 0.0071313 | 0.0071313 | 0.0071313 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006678 | | | 0.48 Nlocal: 1320.00 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6882.00 ave 6882 max 6882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121164.0 ave 121164 max 121164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121164 Ave neighs/atom = 91.790909 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.832 | 7.832 | 7.832 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -5727.7128 0 -5727.7128 3212.7808 14953.465 54 0 -5727.9189 0 -5727.9189 -150.20103 14982.412 Loop time of 0.102325 on 1 procs for 4 steps with 1320 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 = -5727.71284286028 -5727.91669787386 -5727.91894432981 Force two-norm initial, final = 97.408213 2.5372214 Force max component initial, final = 67.325375 1.8204238 Final line search alpha, max atom move = 0.00015296666 0.00027846414 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10015 | 0.10015 | 0.10015 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035493 | 0.00035493 | 0.00035493 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00182 | | | 1.78 Nlocal: 1320.00 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7222.00 ave 7222 max 7222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120903.0 ave 120903 max 120903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120903 Ave neighs/atom = 91.593182 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 = 9 15 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) = 7.464 | 7.464 | 7.464 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5727.9189 0 -5727.9189 -150.20103 Loop time of 2.178e-06 on 1 procs for 0 steps with 1320 atoms 183.7% 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 | | 2.178e-06 | | |100.00 Nlocal: 1320.00 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7231.00 ave 7231 max 7231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120717.0 ave 120717 max 120717 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 = 120717 Ave neighs/atom = 91.452273 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) = 7.464 | 7.464 | 7.464 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 -5727.9189 -5727.9189 36.432242 59.503145 6.9112392 -150.20103 -150.20103 -99.684765 -156.80793 -194.11039 2.2270319 1351.4926 Loop time of 2.627e-06 on 1 procs for 0 steps with 1320 atoms 228.4% 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 | | 2.627e-06 | | |100.00 Nlocal: 1320.00 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7231.00 ave 7231 max 7231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120717.0 ave 120717 max 120717 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241434.0 ave 241434 max 241434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241434 Ave neighs/atom = 182.90455 Neighbor list builds = 0 Dangerous builds = 0 1320 -5727.91894432981 eV 2.22703194892926 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01