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 -40.474129 0.0000000) to (28.617040 40.474129 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0702812 5.5187190 4.9815872 Created 532 atoms using lattice units in orthogonal box = (0.0000000 -40.474129 0.0000000) to (28.617040 40.474129 4.9815872) create_atoms CPU = 0.002 seconds 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0702812 5.5187190 4.9815872 Created 532 atoms using lattice units in orthogonal box = (0.0000000 -40.474129 0.0000000) to (28.617040 40.474129 4.9815872) create_atoms CPU = 0.001 seconds 532 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 20 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 16 atoms, new total = 1048 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 20 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) = 7.723 | 7.723 | 7.723 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4439.8556 0 -4439.8556 8556.1227 212 0 -4521.9627 0 -4521.9627 -22253.246 Loop time of 5.00098 on 1 procs for 212 steps with 1048 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4439.85559139821 -4521.95910286608 -4521.9627001367 Force two-norm initial, final = 38.575576 0.19327018 Force max component initial, final = 7.9452598 0.014660919 Final line search alpha, max atom move = 1.0000000 0.014660919 Iterations, force evaluations = 212 387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9467 | 4.9467 | 4.9467 | 0.0 | 98.91 Neigh | 0.010856 | 0.010856 | 0.010856 | 0.0 | 0.22 Comm | 0.024905 | 0.024905 | 0.024905 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01854 | | | 0.37 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524.00 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107960.0 ave 107960 max 107960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107960 Ave neighs/atom = 103.01527 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 : 212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.727 | 7.727 | 7.727 Mbytes Step Temp E_pair E_mol TotEng Press Volume 212 0 -4521.9627 0 -4521.9627 -22253.246 11539.844 237 0 -4527.7763 0 -4527.7763 -5362.9003 11434.799 Loop time of 0.357262 on 1 procs for 25 steps with 1048 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 = -4521.96270013671 -4527.77397306262 -4527.77629831453 Force two-norm initial, final = 447.56987 11.537840 Force max component initial, final = 440.15679 9.5822295 Final line search alpha, max atom move = 0.0054744139 0.052457091 Iterations, force evaluations = 25 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3484 | 0.3484 | 0.3484 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015356 | 0.0015356 | 0.0015356 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007329 | | | 2.05 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7527.00 ave 7527 max 7527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108038.0 ave 108038 max 108038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108038 Ave neighs/atom = 103.08969 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 20 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) = 7.359 | 7.359 | 7.359 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4527.7763 0 -4527.7763 -5362.9003 Loop time of 2.126e-06 on 1 procs for 0 steps with 1048 atoms 94.1% 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 | | 2.126e-06 | | |100.00 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7583.00 ave 7583 max 7583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107388.0 ave 107388 max 107388 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 = 107388 Ave neighs/atom = 102.46947 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) = 7.359 | 7.359 | 7.359 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 -4527.7763 -4527.7763 29.029051 80.948257 4.8661801 -5362.9003 -5362.9003 885.49364 -18285.696 1311.5017 2.3860495 4163.2207 Loop time of 1.712e-06 on 1 procs for 0 steps with 1048 atoms 175.2% 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 | | 1.712e-06 | | |100.00 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7583.00 ave 7583 max 7583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107388.0 ave 107388 max 107388 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214776.0 ave 214776 max 214776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214776 Ave neighs/atom = 204.93893 Neighbor list builds = 0 Dangerous builds = 0 1048 -4527.77629831453 eV 2.38604950262083 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05