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 -34.310506 0.0000000) to (28.012100 34.310506 6.9311973) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0017286 3.9675544 4.6207982 Created 590 atoms using lattice units in orthogonal box = (0.0000000 -34.310506 0.0000000) to (28.012100 34.310506 6.9311973) create_atoms CPU = 0.001 seconds 590 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0017286 3.9675544 4.6207982 Created 590 atoms using lattice units in orthogonal box = (0.0000000 -34.310506 0.0000000) to (28.012100 34.310506 6.9311973) create_atoms CPU = 0.001 seconds 590 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 = 7 17 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 12 atoms, new total = 1168 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 = 7 17 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) = 7.797 | 7.797 | 7.797 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5014.0144 0 -5014.0144 16262.952 15 0 -5071.3124 0 -5071.3124 -1011.35 Loop time of 0.334208 on 1 procs for 15 steps with 1168 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 = -5014.01435704723 -5071.30763661353 -5071.31241883983 Force two-norm initial, final = 127.07155 0.23181476 Force max component initial, final = 42.624125 0.049547461 Final line search alpha, max atom move = 1.0000000 0.049547461 Iterations, force evaluations = 15 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33132 | 0.33132 | 0.33132 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015046 | 0.0015046 | 0.0015046 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001378 | | | 0.41 Nlocal: 1168.00 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6511.00 ave 6511 max 6511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105812.0 ave 105812 max 105812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105812 Ave neighs/atom = 90.592466 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.797 | 7.797 | 7.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -5071.3124 0 -5071.3124 -1011.35 13323.277 17 0 -5071.3272 0 -5071.3272 1010.6782 13305.86 Loop time of 0.0672336 on 1 procs for 2 steps with 1168 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 = -5071.31241883984 -5071.32686023967 -5071.32719734074 Force two-norm initial, final = 28.955589 0.25282510 Force max component initial, final = 25.062539 0.059852402 Final line search alpha, max atom move = 0.00038315434 2.2932708e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065905 | 0.065905 | 0.065905 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025967 | 0.00025967 | 0.00025967 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001069 | | | 1.59 Nlocal: 1168.00 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6511.00 ave 6511 max 6511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105822.0 ave 105822 max 105822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105822 Ave neighs/atom = 90.601027 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 = 7 17 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) = 7.429 | 7.429 | 7.429 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5071.3272 0 -5071.3272 1010.6782 Loop time of 1.592e-06 on 1 procs for 0 steps with 1168 atoms 188.4% 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 | | 1.592e-06 | | |100.00 Nlocal: 1168.00 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6511.00 ave 6511 max 6511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105846.0 ave 105846 max 105846 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 = 105846 Ave neighs/atom = 90.621575 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) = 7.429 | 7.429 | 7.429 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 -5071.3272 -5071.3272 28.00301 68.621012 6.9243836 1010.6782 1010.6782 -7.2045695 3043.1743 -3.9350351 2.1727 800.91459 Loop time of 2.3e-06 on 1 procs for 0 steps with 1168 atoms 217.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 1168.00 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6511.00 ave 6511 max 6511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105846.0 ave 105846 max 105846 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211692.0 ave 211692 max 211692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211692 Ave neighs/atom = 181.24315 Neighbor list builds = 0 Dangerous builds = 0 1168 -5071.32719734074 eV 2.1727000177401 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00