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 -39.382905 0.0000000) to (7.8765810 39.382905 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7259486 4.7259486 3.5225141 Created 100 atoms using lattice units in orthogonal box = (0.0000000 -39.382905 0.0000000) to (7.8765810 39.382905 3.5225141) create_atoms CPU = 0.001 seconds 100 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7259486 4.7259486 3.5225141 Created 102 atoms using lattice units in orthogonal box = (0.0000000 -39.382905 0.0000000) to (7.8765810 39.382905 3.5225141) create_atoms CPU = 0.000 seconds 102 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 = 2 20 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 0 atoms, new total = 202 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 = 2 20 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) = 7.026 | 7.026 | 7.026 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -659.11684 0 -659.11684 93917.582 68 0 -861.49206 0 -861.49206 14204.584 Loop time of 0.512743 on 1 procs for 68 steps with 202 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 = -659.11683965083 -861.491214864153 -861.492061938794 Force two-norm initial, final = 189.81884 0.11161620 Force max component initial, final = 62.498565 0.032538558 Final line search alpha, max atom move = 1.0000000 0.032538558 Iterations, force evaluations = 68 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50255 | 0.50255 | 0.50255 | 0.0 | 98.01 Neigh | 0.0012192 | 0.0012192 | 0.0012192 | 0.0 | 0.24 Comm | 0.006012 | 0.006012 | 0.006012 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002963 | | | 0.58 Nlocal: 202.000 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3954.00 ave 3954 max 3954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20762.0 ave 20762 max 20762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20762 Ave neighs/atom = 102.78218 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.026 | 7.026 | 7.026 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -861.49206 0 -861.49206 14204.584 2185.3864 85 0 -861.72863 0 -861.72863 -91.95279 2208.4242 Loop time of 0.109572 on 1 procs for 17 steps with 202 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 = -861.492061938795 -861.727803551281 -861.728632942381 Force two-norm initial, final = 36.030620 1.4270926 Force max component initial, final = 30.083156 1.2086221 Final line search alpha, max atom move = 0.0059892606 0.0072387528 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10352 | 0.10352 | 0.10352 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011564 | 0.0011564 | 0.0011564 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004893 | | | 4.47 Nlocal: 202.000 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3944.00 ave 3944 max 3944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20680.0 ave 20680 max 20680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20680 Ave neighs/atom = 102.37624 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 = 2 20 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) = 6.657 | 6.657 | 6.657 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -861.72863 0 -861.72863 -91.95279 Loop time of 3.415e-06 on 1 procs for 0 steps with 202 atoms 146.4% 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 | | 3.415e-06 | | |100.00 Nlocal: 202.000 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3944.00 ave 3944 max 3944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20576.0 ave 20576 max 20576 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 = 20576 Ave neighs/atom = 101.86139 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) = 6.657 | 6.657 | 6.657 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 -861.72863 -861.72863 7.8777789 78.368504 3.57715 -91.95279 -91.95279 -876.96939 252.14916 348.96187 2.2254115 99.26049 Loop time of 3.423e-06 on 1 procs for 0 steps with 202 atoms 146.1% 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 | | 3.423e-06 | | |100.00 Nlocal: 202.000 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3944.00 ave 3944 max 3944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20576.0 ave 20576 max 20576 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41152.0 ave 41152 max 41152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41152 Ave neighs/atom = 203.72277 Neighbor list builds = 0 Dangerous builds = 0 202 -861.728632942381 eV 2.22541146276414 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00