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 -63.795444 0.0000000) to (22.555096 63.795444 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0513671 5.4459525 4.9815872 Created 656 atoms using lattice units in orthogonal box = (0.0000000 -63.795444 0.0000000) to (22.555096 63.795444 4.9815872) create_atoms CPU = 0.002 seconds 656 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0513671 5.4459525 4.9815872 Created 658 atoms using lattice units in orthogonal box = (0.0000000 -63.795444 0.0000000) to (22.555096 63.795444 4.9815872) create_atoms CPU = 0.002 seconds 658 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 32 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 = 1314 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 32 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) = 7.891 | 7.891 | 7.891 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5467.2842 0 -5467.2842 42718.843 287 0 -5670.245 0 -5670.245 -966.16031 Loop time of 10.3952 on 1 procs for 287 steps with 1314 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5467.28417494231 -5670.23976216974 -5670.24500707204 Force two-norm initial, final = 238.15414 0.24190500 Force max component initial, final = 54.823789 0.021778913 Final line search alpha, max atom move = 1.0000000 0.021778913 Iterations, force evaluations = 287 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.25 | 10.25 | 10.25 | 0.0 | 98.61 Neigh | 0.038383 | 0.038383 | 0.038383 | 0.0 | 0.37 Comm | 0.063628 | 0.063628 | 0.063628 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04286 | | | 0.41 Nlocal: 1314.00 ave 1314 max 1314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9709.00 ave 9709 max 9709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135572.0 ave 135572 max 135572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135572 Ave neighs/atom = 103.17504 Neighbor list builds = 5 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 : 287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.891 | 7.891 | 7.891 Mbytes Step Temp E_pair E_mol TotEng Press Volume 287 0 -5670.245 0 -5670.245 -966.16031 14336.135 306 0 -5674.538 0 -5674.538 10.251903 14333.304 Loop time of 0.395987 on 1 procs for 19 steps with 1314 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 = -5670.24500707204 -5674.53591915348 -5674.53795707164 Force two-norm initial, final = 348.50736 1.2436398 Force max component initial, final = 248.71090 0.20352939 Final line search alpha, max atom move = 0.00015846440 3.2252163e-05 Iterations, force evaluations = 19 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38503 | 0.38503 | 0.38503 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018019 | 0.0018019 | 0.0018019 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009156 | | | 2.31 Nlocal: 1314.00 ave 1314 max 1314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9694.00 ave 9694 max 9694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135540.0 ave 135540 max 135540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135540 Ave neighs/atom = 103.15068 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 = 6 32 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) = 7.523 | 7.523 | 7.523 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5674.538 0 -5674.538 10.251903 Loop time of 1.995e-06 on 1 procs for 0 steps with 1314 atoms 200.5% 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 | | 1.995e-06 | | |100.00 Nlocal: 1314.00 ave 1314 max 1314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9736.00 ave 9736 max 9736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134694.0 ave 134694 max 134694 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 = 134694 Ave neighs/atom = 102.50685 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) = 7.523 | 7.523 | 7.523 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 -5674.538 -5674.538 22.970248 127.16234 4.9070683 10.251903 10.251903 -5.808417 22.674099 13.890028 2.3472868 5205.2146 Loop time of 2.579e-06 on 1 procs for 0 steps with 1314 atoms 193.9% 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 | | 2.579e-06 | | |100.00 Nlocal: 1314.00 ave 1314 max 1314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9736.00 ave 9736 max 9736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134694.0 ave 134694 max 134694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269388.0 ave 269388 max 269388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269388 Ave neighs/atom = 205.01370 Neighbor list builds = 0 Dangerous builds = 0 1314 -5674.53795707164 eV 2.34728680407103 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11