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 -32.755560 0.0000000) to (23.161679 32.755560 4.0017286) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4940571 4.8888896 4.0017286 Created 268 atoms using lattice units in orthogonal box = (0.0000000 -32.755560 0.0000000) to (23.161679 32.755560 4.0017286) create_atoms CPU = 0.003 seconds 268 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4940571 4.8888896 4.0017286 Created 270 atoms using lattice units in orthogonal box = (0.0000000 -32.755560 0.0000000) to (23.161679 32.755560 4.0017286) create_atoms CPU = 0.002 seconds 270 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 = 6 16 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 2 atoms, new total = 536 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 = 6 16 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) = 7.133 | 7.133 | 7.133 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1896.5495 0 -1896.5495 72726.672 87 0 -2326.7616 0 -2326.7616 11711.184 Loop time of 2.29363 on 1 procs for 87 steps with 536 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 = -1896.54950677268 -2326.75960034384 -2326.76160452428 Force two-norm initial, final = 260.65005 0.15903058 Force max component initial, final = 73.676727 0.039667271 Final line search alpha, max atom move = 1.0000000 0.039667271 Iterations, force evaluations = 87 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2351 | 2.2351 | 2.2351 | 0.0 | 97.45 Neigh | 0.021462 | 0.021462 | 0.021462 | 0.0 | 0.94 Comm | 0.022209 | 0.022209 | 0.022209 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0149 | | | 0.65 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5761.00 ave 5761 max 5761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48930.0 ave 48930 max 48930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48930 Ave neighs/atom = 91.287313 Neighbor list builds = 3 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 : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.133 | 7.133 | 7.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -2326.7616 0 -2326.7616 11711.184 6072.013 95 0 -2327.0574 0 -2327.0574 -94.908014 6111.2581 Loop time of 0.154596 on 1 procs for 8 steps with 536 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 = -2326.76160452428 -2327.05735622509 -2327.05740470605 Force two-norm initial, final = 95.580479 0.79859585 Force max component initial, final = 90.741907 0.46897104 Final line search alpha, max atom move = 0.0021863511 0.0010253354 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14916 | 0.14916 | 0.14916 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013617 | 0.0013617 | 0.0013617 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004076 | | | 2.64 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5743.00 ave 5743 max 5743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48740.0 ave 48740 max 48740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48740 Ave neighs/atom = 90.932836 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 = 6 17 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) = 6.764 | 6.764 | 6.764 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2327.0574 0 -2327.0574 -94.908014 Loop time of 6.445e-06 on 1 procs for 0 steps with 536 atoms 170.7% 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 | | 6.445e-06 | | |100.00 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5743.00 ave 5743 max 5743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48600.0 ave 48600 max 48600 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 = 48600 Ave neighs/atom = 90.671642 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) = 6.764 | 6.764 | 6.764 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 -2327.0574 -2327.0574 23.149926 65.953707 4.0025964 -94.908014 -94.908014 -56.318499 -123.77984 -104.6257 2.2133892 403.93902 Loop time of 6.485e-06 on 1 procs for 0 steps with 536 atoms 293.0% 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 | | 6.485e-06 | | |100.00 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5743.00 ave 5743 max 5743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48600.0 ave 48600 max 48600 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97200.0 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 181.34328 Neighbor list builds = 0 Dangerous builds = 0 536 -2327.05740470604 eV 2.21338923311608 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02