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 -54.134381 0.0000000) to (31.254500 54.134381 4.9010966) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6113196 4.1414281 4.9010966 Created 731 atoms using lattice units in orthogonal box = (0.0000000 -54.134381 0.0000000) to (31.254500 54.134381 4.9010966) create_atoms CPU = 0.002 seconds 731 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6113196 4.1414281 4.9010966 Created 734 atoms using lattice units in orthogonal box = (0.0000000 -54.134381 0.0000000) to (31.254500 54.134381 4.9010966) create_atoms CPU = 0.002 seconds 734 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 27 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 = 1465 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 27 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) = 7.894 | 7.894 | 7.894 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6167.2565 0 -6167.2565 41851.735 54 0 -6388.6535 0 -6388.6535 1993.9969 Loop time of 1.97969 on 1 procs for 54 steps with 1465 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 = -6167.25645453468 -6388.64718370599 -6388.65346285089 Force two-norm initial, final = 341.23630 0.28263209 Force max component initial, final = 89.829344 0.038853565 Final line search alpha, max atom move = 1.0000000 0.038853565 Iterations, force evaluations = 54 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9594 | 1.9594 | 1.9594 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011478 | 0.011478 | 0.011478 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008852 | | | 0.45 Nlocal: 1465.00 ave 1465 max 1465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9689.00 ave 9689 max 9689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133231.0 ave 133231 max 133231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133231 Ave neighs/atom = 90.942662 Neighbor list builds = 0 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -6388.6535 0 -6388.6535 1993.9969 16584.752 56 0 -6388.6797 0 -6388.6797 0.2254321 16602.686 Loop time of 0.0854544 on 1 procs for 2 steps with 1465 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 = -6388.65346285089 -6388.67621063449 -6388.67971264018 Force two-norm initial, final = 45.000984 0.73159936 Force max component initial, final = 41.999898 0.53071353 Final line search alpha, max atom move = 9.3778543e-05 4.9769542e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083633 | 0.083633 | 0.083633 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003615 | 0.0003615 | 0.0003615 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00146 | | | 1.71 Nlocal: 1465.00 ave 1465 max 1465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9681.00 ave 9681 max 9681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133325.0 ave 133325 max 133325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133325 Ave neighs/atom = 91.006826 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 27 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) = 7.525 | 7.525 | 7.525 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6388.6797 0 -6388.6797 0.2254321 Loop time of 1.57e-06 on 1 procs for 0 steps with 1465 atoms 191.1% 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 | | 1.57e-06 | | |100.00 Nlocal: 1465.00 ave 1465 max 1465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9672.00 ave 9672 max 9672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133269.0 ave 133269 max 133269 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 = 133269 Ave neighs/atom = 90.968601 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) = 7.525 | 7.525 | 7.525 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 -6388.6797 -6388.6797 31.25879 108.40189 4.8996985 0.2254321 0.2254321 -51.221438 16.278567 35.619167 2.244528 518.88829 Loop time of 2.034e-06 on 1 procs for 0 steps with 1465 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 | | 2.034e-06 | | |100.00 Nlocal: 1465.00 ave 1465 max 1465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9672.00 ave 9672 max 9672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133269.0 ave 133269 max 133269 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266538.0 ave 266538 max 266538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266538 Ave neighs/atom = 181.93720 Neighbor list builds = 0 Dangerous builds = 0 1465 -6388.67971264018 eV 2.24452804562648 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02