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 -56.734295 0.0000000) to (32.755560 56.734295 4.9010966) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4000006 4.5161628 4.9010966 Created 804 atoms using lattice units in orthogonal box = (0.0000000 -56.734295 0.0000000) to (32.755560 56.734295 4.9010966) create_atoms CPU = 0.002 seconds 804 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 -56.734295 0.0000000) to (32.755560 56.734295 4.9010966) create_atoms CPU = 0.002 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 2 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) = 7.944 | 7.944 | 7.944 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6504.7682 0 -6504.7682 51074.07 61 0 -7007.3501 0 -7007.3501 2009.1206 Loop time of 1.87709 on 1 procs for 61 steps with 1608 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 = -6504.76817809316 -7007.3431981724 -7007.35007541622 Force two-norm initial, final = 455.58490 0.28856173 Force max component initial, final = 85.437691 0.043592964 Final line search alpha, max atom move = 0.95952975 0.041828746 Iterations, force evaluations = 61 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8408 | 1.8408 | 1.8408 | 0.0 | 98.07 Neigh | 0.016026 | 0.016026 | 0.016026 | 0.0 | 0.85 Comm | 0.010978 | 0.010978 | 0.010978 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009309 | | | 0.50 Nlocal: 1608.00 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10326.0 ave 10326 max 10326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146314.0 ave 146314 max 146314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146314 Ave neighs/atom = 90.991294 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.944 | 7.944 | 7.944 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -7007.3501 0 -7007.3501 2009.1206 18216.039 63 0 -7007.3705 0 -7007.3705 -14.545424 18237.997 Loop time of 0.0963671 on 1 procs for 2 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 = -7007.35007541622 -7007.36855752395 -7007.37053016697 Force two-norm initial, final = 43.573914 0.41550001 Force max component initial, final = 34.650468 0.21146597 Final line search alpha, max atom move = 0.00011246780 2.3783112e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094168 | 0.094168 | 0.094168 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040524 | 0.00040524 | 0.00040524 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001794 | | | 1.86 Nlocal: 1608.00 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10332.0 ave 10332 max 10332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146300.0 ave 146300 max 146300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146300 Ave neighs/atom = 90.982587 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) = 7.575 | 7.575 | 7.575 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7007.3705 0 -7007.3705 -14.545424 Loop time of 1.868e-06 on 1 procs for 0 steps with 1608 atoms 160.6% 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 | | 1.868e-06 | | |100.00 Nlocal: 1608.00 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10332.0 ave 10332 max 10332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146250.0 ave 146250 max 146250 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 = 146250 Ave neighs/atom = 90.951493 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) = 7.575 | 7.575 | 7.575 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 -7007.3705 -7007.3705 32.749626 113.56815 4.9035911 -14.545424 -14.545424 -12.216995 -18.593219 -12.826057 2.2319464 591.1503 Loop time of 2.441e-06 on 1 procs for 0 steps with 1608 atoms 245.8% 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 | | 2.441e-06 | | |100.00 Nlocal: 1608.00 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10332.0 ave 10332 max 10332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146250.0 ave 146250 max 146250 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 292500.0 ave 292500 max 292500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292500 Ave neighs/atom = 181.90299 Neighbor list builds = 0 Dangerous builds = 0 1608 -7007.37053016697 eV 2.23194635474104 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02