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 -57.237602 0.0000000) to (20.235303 57.237602 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5187190 4.3359151 4.9815872 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -57.237602 0.0000000) to (20.235303 57.237602 4.9815872) create_atoms CPU = 0.001 seconds 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5187190 4.3359151 4.9815872 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -57.237602 0.0000000) to (20.235303 57.237602 4.9815872) create_atoms CPU = 0.001 seconds 530 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 = 5 28 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 8 atoms, new total = 1052 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 = 5 28 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) = 7.781 | 7.781 | 7.781 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4459.9199 0 -4459.9199 12158.354 311 0 -4533.3749 0 -4533.3749 -6362.0394 Loop time of 8.17117 on 1 procs for 311 steps with 1052 atoms 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4459.91987307853 -4533.37058270897 -4533.37489168949 Force two-norm initial, final = 34.371798 0.22396943 Force max component initial, final = 7.6396871 0.053722507 Final line search alpha, max atom move = 0.75724496 0.040681097 Iterations, force evaluations = 311 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0829 | 8.0829 | 8.0829 | 0.0 | 98.92 Neigh | 0.010917 | 0.010917 | 0.010917 | 0.0 | 0.13 Comm | 0.045704 | 0.045704 | 0.045704 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03164 | | | 0.39 Nlocal: 1052.00 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8336.00 ave 8336 max 8336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108140.0 ave 108140 max 108140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108140 Ave neighs/atom = 102.79468 Neighbor list builds = 2 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 : 311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.781 | 7.781 | 7.781 Mbytes Step Temp E_pair E_mol TotEng Press Volume 311 0 -4533.3749 0 -4533.3749 -6362.0394 11539.55 325 0 -4535.403 0 -4535.403 -2703.5044 11523.207 Loop time of 0.208864 on 1 procs for 14 steps with 1052 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 = -4533.3748916895 -4535.40125268856 -4535.40298360805 Force two-norm initial, final = 235.13850 1.5747181 Force max component initial, final = 202.42342 0.28843881 Final line search alpha, max atom move = 0.00019790715 5.7084103e-05 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20347 | 0.20347 | 0.20347 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00097969 | 0.00097969 | 0.00097969 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004414 | | | 2.11 Nlocal: 1052.00 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8348.00 ave 8348 max 8348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108138.0 ave 108138 max 108138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108138 Ave neighs/atom = 102.79278 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 = 5 28 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) = 7.411 | 7.411 | 7.411 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4535.403 0 -4535.403 -2703.5044 Loop time of 1.676e-06 on 1 procs for 0 steps with 1052 atoms 179.0% 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 | | 1.676e-06 | | |100.00 Nlocal: 1052.00 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8391.00 ave 8391 max 8391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107856.0 ave 107856 max 107856 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 = 107856 Ave neighs/atom = 102.52471 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) = 7.411 | 7.411 | 7.411 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 -4535.403 -4535.403 20.469201 114.4752 4.9176888 -2703.5044 -2703.5044 -40.567839 -8096.903 26.957681 2.2436809 4298.197 Loop time of 1.799e-06 on 1 procs for 0 steps with 1052 atoms 166.8% 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 | | 1.799e-06 | | |100.00 Nlocal: 1052.00 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8391.00 ave 8391 max 8391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107856.0 ave 107856 max 107856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215712.0 ave 215712 max 215712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215712 Ave neighs/atom = 205.04943 Neighbor list builds = 0 Dangerous builds = 0 1052 -4535.40298360805 eV 2.24368091103581 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08