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 -44.837808 0.0000000) to (31.702627 44.837808 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8708569 6.0886066 4.9815872 Created 650 atoms using lattice units in orthogonal box = (0.0000000 -44.837808 0.0000000) to (31.702627 44.837808 4.9815872) create_atoms CPU = 0.002 seconds 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8708569 6.0886066 4.9815872 Created 650 atoms using lattice units in orthogonal box = (0.0000000 -44.837808 0.0000000) to (31.702627 44.837808 4.9815872) create_atoms CPU = 0.002 seconds 650 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 22 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 20 atoms, new total = 1280 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 22 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) = 7.824 | 7.824 | 7.824 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5432.2227 0 -5432.2227 3133.9329 299 0 -5516.7316 0 -5516.7316 -26461.289 Loop time of 8.78399 on 1 procs for 299 steps with 1280 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 = -5432.22269149441 -5516.72628628188 -5516.7316422471 Force two-norm initial, final = 36.576280 0.24874287 Force max component initial, final = 9.8137829 0.048907266 Final line search alpha, max atom move = 1.0000000 0.048907266 Iterations, force evaluations = 299 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6717 | 8.6717 | 8.6717 | 0.0 | 98.72 Neigh | 0.037779 | 0.037779 | 0.037779 | 0.0 | 0.43 Comm | 0.042815 | 0.042815 | 0.042815 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03166 | | | 0.36 Nlocal: 1280.00 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8637.00 ave 8637 max 8637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130710.0 ave 130710 max 130710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130710 Ave neighs/atom = 102.11719 Neighbor list builds = 6 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 : 299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.825 | 7.825 | 7.825 Mbytes Step Temp E_pair E_mol TotEng Press Volume 299 0 -5516.7316 0 -5516.7316 -26461.289 14162.416 306 0 -5518.1002 0 -5518.1002 -3303.0449 14000.402 Loop time of 0.15538 on 1 procs for 7 steps with 1280 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5516.7316422471 -5518.09958902619 -5518.10015610697 Force two-norm initial, final = 332.28742 0.64784540 Force max component initial, final = 244.18623 0.095863683 Final line search alpha, max atom move = 0.00031514474 3.0210935e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15199 | 0.15199 | 0.15199 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061997 | 0.00061997 | 0.00061997 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002775 | | | 1.79 Nlocal: 1280.00 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8681.00 ave 8681 max 8681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130912.0 ave 130912 max 130912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130912 Ave neighs/atom = 102.27500 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 22 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) = 7.457 | 7.457 | 7.457 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5518.1002 0 -5518.1002 -3303.0449 Loop time of 1.584e-06 on 1 procs for 0 steps with 1280 atoms 126.3% 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 | | 1.584e-06 | | |100.00 Nlocal: 1280.00 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8731.00 ave 8731 max 8731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132074.0 ave 132074 max 132074 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 = 132074 Ave neighs/atom = 103.18281 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) = 7.457 | 7.457 | 7.457 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 -5518.1002 -5518.1002 31.516815 89.675615 4.953633 -3303.0449 -3303.0449 10.906139 -9914.4772 -5.5638201 2.284802 5298.7507 Loop time of 2.092e-06 on 1 procs for 0 steps with 1280 atoms 143.4% 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 | | 2.092e-06 | | |100.00 Nlocal: 1280.00 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8731.00 ave 8731 max 8731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132074.0 ave 132074 max 132074 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264148.0 ave 264148 max 264148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264148 Ave neighs/atom = 206.36562 Neighbor list builds = 0 Dangerous builds = 0 1280 -5518.10015610697 eV 2.28480195732024 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09