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 -62.223527 0.0000000) to (35.922736 62.223527 6.1011734) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5265748 5.5838466 6.1011734 Created 1250 atoms using lattice units in orthogonal box = (0.0000000 -62.223527 0.0000000) to (35.922736 62.223527 6.1011734) create_atoms CPU = 0.003 seconds 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5265748 5.5838466 6.1011734 Created 1250 atoms using lattice units in orthogonal box = (0.0000000 -62.223527 0.0000000) to (35.922736 62.223527 6.1011734) create_atoms CPU = 0.002 seconds 1250 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 31 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 28 atoms, new total = 2472 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 31 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) = 8.666 | 8.666 | 8.666 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10514.973 0 -10514.973 563.38209 95 0 -10616.728 0 -10616.728 -7915.7116 Loop time of 4.77336 on 1 procs for 95 steps with 2472 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 = -10514.9728240372 -10616.7194502826 -10616.728489884 Force two-norm initial, final = 35.274097 0.31842013 Force max component initial, final = 6.8354445 0.052238546 Final line search alpha, max atom move = 1.0000000 0.052238546 Iterations, force evaluations = 95 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7214 | 4.7214 | 4.7214 | 0.0 | 98.91 Neigh | 0.012484 | 0.012484 | 0.012484 | 0.0 | 0.26 Comm | 0.021205 | 0.021205 | 0.021205 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01832 | | | 0.38 Nlocal: 2472.00 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12394.0 ave 12394 max 12394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248884.0 ave 248884 max 248884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248884 Ave neighs/atom = 100.68123 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 : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.667 | 8.667 | 8.667 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -10616.728 0 -10616.728 -7915.7116 27275.166 112 0 -10621.04 0 -10621.04 -10928.403 27395.14 Loop time of 0.579355 on 1 procs for 17 steps with 2472 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 = -10616.728489884 -10621.0348695436 -10621.0396845185 Force two-norm initial, final = 438.83890 4.3346053 Force max component initial, final = 324.66961 3.6821965 Final line search alpha, max atom move = 6.6637204e-05 0.00024537128 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56836 | 0.56836 | 0.56836 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017622 | 0.0017622 | 0.0017622 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009234 | | | 1.59 Nlocal: 2472.00 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12460.0 ave 12460 max 12460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258114.0 ave 258114 max 258114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258114 Ave neighs/atom = 104.41505 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 31 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) = 8.299 | 8.299 | 8.299 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10621.04 0 -10621.04 -10928.403 Loop time of 1.58e-06 on 1 procs for 0 steps with 2472 atoms 189.9% 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 | | 1.58e-06 | | |100.00 Nlocal: 2472.00 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12515.0 ave 12515 max 12515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257856.0 ave 257856 max 257856 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 = 257856 Ave neighs/atom = 104.31068 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) = 8.299 | 8.299 | 8.299 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 -10621.04 -10621.04 35.493793 124.44705 6.2020674 -10928.403 -10928.403 -212.77804 -32498.392 -74.038495 2.2878081 11155.532 Loop time of 2.291e-06 on 1 procs for 0 steps with 2472 atoms 218.2% 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 | | 2.291e-06 | | |100.00 Nlocal: 2472.00 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12515.0 ave 12515 max 12515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257856.0 ave 257856 max 257856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515712.0 ave 515712 max 515712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515712 Ave neighs/atom = 208.62136 Neighbor list builds = 0 Dangerous builds = 0 2472 -10621.0396845185 eV 2.28780812920068 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05