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 -60.603624 0.0000000) to (30.301812 60.603624 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9138074 4.9138074 3.5225141 Created 591 atoms using lattice units in orthogonal box = (0.0000000 -60.603624 0.0000000) to (30.301812 60.603624 3.5225141) create_atoms CPU = 0.002 seconds 591 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9138074 4.9138074 3.5225141 Created 593 atoms using lattice units in orthogonal box = (0.0000000 -60.603624 0.0000000) to (30.301812 60.603624 3.5225141) create_atoms CPU = 0.001 seconds 593 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 0 atoms, new total = 1184 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) = 7.785 | 7.785 | 7.785 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4747.5302 0 -4747.5302 47793.982 77 0 -5059.7512 0 -5059.7512 250.29912 Loop time of 2.97702 on 1 procs for 77 steps with 1184 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 = -4747.5302484911 -5059.74642743239 -5059.75120058545 Force two-norm initial, final = 335.21295 0.23847294 Force max component initial, final = 67.995465 0.073862427 Final line search alpha, max atom move = 1.0000000 0.073862427 Iterations, force evaluations = 77 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9347 | 2.9347 | 2.9347 | 0.0 | 98.58 Neigh | 0.0063625 | 0.0063625 | 0.0063625 | 0.0 | 0.21 Comm | 0.021589 | 0.021589 | 0.021589 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01433 | | | 0.48 Nlocal: 1184.00 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10440.0 ave 10440 max 10440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119526.0 ave 119526 max 119526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119526 Ave neighs/atom = 100.95101 Neighbor list builds = 1 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 : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.797 | 7.797 | 7.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -5059.7512 0 -5059.7512 250.29912 12937.487 97 0 -5060.8923 0 -5060.8923 -61.216978 12917.249 Loop time of 0.394441 on 1 procs for 20 steps with 1184 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5059.75120058544 -5060.8907184648 -5060.89233768843 Force two-norm initial, final = 89.237242 1.3448314 Force max component initial, final = 72.473015 0.62201650 Final line search alpha, max atom move = 0.00021424113 0.00013326152 Iterations, force evaluations = 20 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38122 | 0.38122 | 0.38122 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002301 | 0.002301 | 0.002301 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01092 | | | 2.77 Nlocal: 1184.00 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11278.0 ave 11278 max 11278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119410.0 ave 119410 max 119410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119410 Ave neighs/atom = 100.85304 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 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) = 7.429 | 7.429 | 7.429 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5060.8923 0 -5060.8923 -61.216978 Loop time of 1.899e-06 on 1 procs for 0 steps with 1184 atoms 158.0% 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 | | 1.899e-06 | | |100.00 Nlocal: 1184.00 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11302.0 ave 11302 max 11302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119699.0 ave 119699 max 119699 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 = 119699 Ave neighs/atom = 101.09713 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) = 7.429 | 7.429 | 7.429 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 -5060.8923 -5060.8923 29.977767 120.41544 3.5783974 -61.216978 -61.216978 -76.326071 -29.246015 -78.078847 2.2240227 303.0341 Loop time of 2.063e-06 on 1 procs for 0 steps with 1184 atoms 193.9% 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 | | 2.063e-06 | | |100.00 Nlocal: 1184.00 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11302.0 ave 11302 max 11302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119699.0 ave 119699 max 119699 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239398.0 ave 239398 max 239398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239398 Ave neighs/atom = 202.19426 Neighbor list builds = 0 Dangerous builds = 0 1184 -5060.89233768843 eV 2.22402265146281 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03