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 -43.571093 0.0000000) to (20.539610 43.571093 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0410619 5.9803461 4.9815872 Created 406 atoms using lattice units in orthogonal box = (0.0000000 -43.571093 0.0000000) to (20.539610 43.571093 4.9815872) create_atoms CPU = 0.001 seconds 406 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0410619 5.9803461 4.9815872 Created 410 atoms using lattice units in orthogonal box = (0.0000000 -43.571093 0.0000000) to (20.539610 43.571093 4.9815872) create_atoms CPU = 0.001 seconds 410 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 22 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 0 atoms, new total = 816 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 22 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) = 7.274 | 7.274 | 7.274 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3350.9615 0 -3350.9615 56328.934 122 0 -3518.5079 0 -3518.5079 15028.889 Loop time of 2.48093 on 1 procs for 122 steps with 816 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3350.9614908044 -3518.5045109759 -3518.507893627 Force two-norm initial, final = 205.29975 0.19516466 Force max component initial, final = 47.799744 0.016032990 Final line search alpha, max atom move = 1.0000000 0.016032990 Iterations, force evaluations = 122 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.438 | 2.438 | 2.438 | 0.0 | 98.27 Neigh | 0.016633 | 0.016633 | 0.016633 | 0.0 | 0.67 Comm | 0.015617 | 0.015617 | 0.015617 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0107 | | | 0.43 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6653.00 ave 6653 max 6653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84106.0 ave 84106 max 84106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84106 Ave neighs/atom = 103.07108 Neighbor list builds = 4 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 : 122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.276 | 7.276 | 7.276 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122 0 -3518.5079 0 -3518.5079 15028.889 8916.3764 140 0 -3521.4035 0 -3521.4035 11.565436 8957.4226 Loop time of 0.232819 on 1 procs for 18 steps with 816 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 = -3518.507893627 -3521.40201676606 -3521.40350047233 Force two-norm initial, final = 279.52103 2.3804122 Force max component initial, final = 188.15951 1.1573955 Final line search alpha, max atom move = 0.00030724663 0.00035560586 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22198 | 0.22198 | 0.22198 | 0.0 | 95.34 Neigh | 0.0040058 | 0.0040058 | 0.0040058 | 0.0 | 1.72 Comm | 0.0012647 | 0.0012647 | 0.0012647 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005568 | | | 2.39 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6607.00 ave 6607 max 6607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83960.0 ave 83960 max 83960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83960 Ave neighs/atom = 102.89216 Neighbor list builds = 1 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 21 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) = 6.907 | 6.907 | 6.907 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3521.4035 0 -3521.4035 11.565436 Loop time of 1.899e-06 on 1 procs for 0 steps with 816 atoms 158.0% 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 | | 1.899e-06 | | |100.00 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6647.00 ave 6647 max 6647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83980.0 ave 83980 max 83980 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 = 83980 Ave neighs/atom = 102.91667 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) = 6.907 | 6.907 | 6.907 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 -3521.4035 -3521.4035 20.769805 85.696217 5.0325603 11.565436 11.565436 -186.48463 203.58336 17.597583 2.3806612 2598.5656 Loop time of 2.764e-06 on 1 procs for 0 steps with 816 atoms 217.1% 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 | | 2.764e-06 | | |100.00 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6647.00 ave 6647 max 6647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83980.0 ave 83980 max 83980 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167960.0 ave 167960 max 167960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167960 Ave neighs/atom = 205.83333 Neighbor list builds = 0 Dangerous builds = 0 816 -3521.40350047233 eV 2.38066124771546 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02