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 -60.196270 0.0000000) to (30.096374 60.196270 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5350700 4.5350700 3.5225141 Created 586 atoms using lattice units in orthogonal box = (0.0000000 -60.196270 0.0000000) to (30.096374 60.196270 3.5225141) create_atoms CPU = 0.003 seconds 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5350700 4.5350700 3.5225141 Created 586 atoms using lattice units in orthogonal box = (0.0000000 -60.196270 0.0000000) to (30.096374 60.196270 3.5225141) create_atoms CPU = 0.002 seconds 586 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 30 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 20 atoms, new total = 1152 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 30 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) = 7.780 | 7.780 | 7.780 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4902.6135 0 -4902.6135 -4175.7891 26 0 -4916.5111 0 -4916.5111 -13161.788 Loop time of 1.38934 on 1 procs for 26 steps with 1152 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 = -4902.61351545213 -4916.50752652215 -4916.51109608769 Force two-norm initial, final = 9.9109040 0.16614648 Force max component initial, final = 2.6593753 0.029274664 Final line search alpha, max atom move = 1.0000000 0.029274664 Iterations, force evaluations = 26 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3717 | 1.3717 | 1.3717 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01039 | 0.01039 | 0.01039 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007278 | | | 0.52 Nlocal: 1152.00 ave 1152 max 1152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9874.00 ave 9874 max 9874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114076.0 ave 114076 max 114076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114076 Ave neighs/atom = 99.024306 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.780 | 7.780 | 7.780 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -4916.5111 0 -4916.5111 -13161.788 12763.403 98 0 -4920.7674 0 -4920.7674 18067.665 12454.619 Loop time of 2.66876 on 1 procs for 72 steps with 1152 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 = -4916.51109608769 -4920.7639574548 -4920.7674426894 Force two-norm initial, final = 116.82921 13.874122 Force max component initial, final = 86.474577 9.9016931 Final line search alpha, max atom move = 0.00022493757 0.0022272628 Iterations, force evaluations = 72 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5722 | 2.5722 | 2.5722 | 0.0 | 96.38 Neigh | 0.012986 | 0.012986 | 0.012986 | 0.0 | 0.49 Comm | 0.019386 | 0.019386 | 0.019386 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0642 | | | 2.41 Nlocal: 1152.00 ave 1152 max 1152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9806.00 ave 9806 max 9806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119848.0 ave 119848 max 119848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119848 Ave neighs/atom = 104.03472 Neighbor list builds = 1 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 30 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) = 7.410 | 7.410 | 7.410 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4920.7674 0 -4920.7674 18067.665 Loop time of 6.264e-06 on 1 procs for 0 steps with 1152 atoms 207.5% 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 | | 6.264e-06 | | |100.00 Nlocal: 1152.00 ave 1152 max 1152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9744.00 ave 9744 max 9744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118448.0 ave 118448 max 118448 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 = 118448 Ave neighs/atom = 102.81944 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) = 7.410 | 7.410 | 7.410 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 -4920.7674 -4920.7674 31.502711 120.39254 3.2838471 18067.665 18067.665 1207.7837 51807.748 1187.4616 2.259406 444.06158 Loop time of 6.596e-06 on 1 procs for 0 steps with 1152 atoms 272.9% 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 | | 6.596e-06 | | |100.00 Nlocal: 1152.00 ave 1152 max 1152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9744.00 ave 9744 max 9744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118448.0 ave 118448 max 118448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 236896.0 ave 236896 max 236896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236896 Ave neighs/atom = 205.63889 Neighbor list builds = 0 Dangerous builds = 0 1152 -4920.7674426894 eV 2.25940601892799 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04