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 -62.220005 0.0000000) to (35.922736 62.220005 6.1011734) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5265748 5.5838466 6.1011734 Created 1246 atoms using lattice units in orthogonal box = (0.0000000 -62.220005 0.0000000) to (35.922736 62.220005 6.1011734) create_atoms CPU = 0.008 seconds 1246 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 -62.220005 0.0000000) to (35.922736 62.220005 6.1011734) create_atoms CPU = 0.008 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 0 atoms, new total = 2496 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) = 8.665 | 8.665 | 8.665 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10175.258 0 -10175.258 34760.394 299 0 -10719.625 0 -10719.625 9131.7318 Loop time of 37.1698 on 1 procs for 299 steps with 2496 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 = -10175.2579466169 -10719.6155994839 -10719.6245472001 Force two-norm initial, final = 362.29418 0.40243620 Force max component initial, final = 81.407786 0.081000740 Final line search alpha, max atom move = 1.0000000 0.081000740 Iterations, force evaluations = 299 545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.71 | 36.71 | 36.71 | 0.0 | 98.76 Neigh | 0.14663 | 0.14663 | 0.14663 | 0.0 | 0.39 Comm | 0.17012 | 0.17012 | 0.17012 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1435 | | | 0.39 Nlocal: 2496.00 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12604.0 ave 12604 max 12604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 260744.0 ave 260744 max 260744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260744 Ave neighs/atom = 104.46474 Neighbor list builds = 5 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) = 8.665 | 8.665 | 8.665 Mbytes Step Temp E_pair E_mol TotEng Press Volume 299 0 -10719.625 0 -10719.625 9131.7318 27273.622 322 0 -10726.187 0 -10726.187 -1.8800247 27484.823 Loop time of 1.69529 on 1 procs for 23 steps with 2496 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 = -10719.6245472001 -10726.1846031691 -10726.1872434283 Force two-norm initial, final = 546.42422 1.7404976 Force max component initial, final = 541.68389 0.20535208 Final line search alpha, max atom move = 0.00010507077 2.1576501e-05 Iterations, force evaluations = 23 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.661 | 1.661 | 1.661 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071671 | 0.0071671 | 0.0071671 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02715 | | | 1.60 Nlocal: 2496.00 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12590.0 ave 12590 max 12590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 261082.0 ave 261082 max 261082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261082 Ave neighs/atom = 104.60016 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) = 8.297 | 8.297 | 8.297 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10726.187 0 -10726.187 -1.8800247 Loop time of 6.395e-06 on 1 procs for 0 steps with 2496 atoms 187.6% 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 | | 6.395e-06 | | |100.00 Nlocal: 2496.00 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12588.0 ave 12588 max 12588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 260869.0 ave 260869 max 260869 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 = 260869 Ave neighs/atom = 104.51482 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) = 8.297 | 8.297 | 8.297 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 -10726.187 -10726.187 35.62974 123.66688 6.2377346 -1.8800247 -1.8800247 4.0100572 2.5884206 -12.238552 2.1638449 10667.014 Loop time of 7.357e-06 on 1 procs for 0 steps with 2496 atoms 258.3% 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 | | 7.357e-06 | | |100.00 Nlocal: 2496.00 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12588.0 ave 12588 max 12588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 260869.0 ave 260869 max 260869 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521738.0 ave 521738 max 521738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521738 Ave neighs/atom = 209.02965 Neighbor list builds = 0 Dangerous builds = 0 2496 -10726.1872434283 eV 2.16384488320246 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:39