LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 # For Simulator : LAMMPS 19 Sep 2019 # Running on : LAMMPS 19 Mar 2020 # Lattice spacing in x,y,z = 3.61227 3.61227 3.61227 Created orthogonal box = (0 -56.8897 0) to (34.8355 56.8897 8.84822) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61862 5.5051 5.89881 Created 1492 atoms create_atoms CPU = 0.000794888 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61862 5.5051 5.89881 Created 1492 atoms create_atoms CPU = 0.000689983 secs 1492 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX5SsZEY/Fe_Byggmastar.tersoff.zbl with DATE: 2018-09-11 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 13 42 4 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 50 atoms, new total = 2934 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 13 42 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.051 | 5.051 | 5.051 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12386.134 0 -12386.134 -4362.9547 338 0 -12479.005 0 -12479.005 -23023.494 Loop time of 26.174 on 1 procs for 338 steps with 2934 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 = -12386.1337352 -12478.9926027 -12479.0046825 Force two-norm initial, final = 30.5518 0.323637 Force max component initial, final = 6.43914 0.0279162 Final line search alpha, max atom move = 1 0.0279162 Iterations, force evaluations = 338 649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.107 | 26.107 | 26.107 | 0.0 | 99.74 Neigh | 0.014229 | 0.014229 | 0.014229 | 0.0 | 0.05 Comm | 0.019473 | 0.019473 | 0.019473 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03371 | | | 0.13 Nlocal: 2934 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6546 ave 6546 max 6546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163916 ave 163916 max 163916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163916 Ave neighs/atom = 55.8678 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.051 | 5.051 | 5.051 Mbytes Step Temp E_pair E_mol TotEng Press Volume 338 0 -12479.005 0 -12479.005 -23023.494 35070.405 354 0 -12485.187 0 -12485.187 -2985.7446 34673.218 Loop time of 0.75158 on 1 procs for 16 steps with 2934 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 = -12479.0046825 -12485.1865113 -12485.1868781 Force two-norm initial, final = 874.16 4.4404 Force max component initial, final = 862.705 3.27379 Final line search alpha, max atom move = 0.00035248 0.00115395 Iterations, force evaluations = 16 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74807 | 0.74807 | 0.74807 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002993 | | | 0.40 Nlocal: 2934 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6538 ave 6538 max 6538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164092 ave 164092 max 164092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164092 Ave neighs/atom = 55.9277 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 13 42 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional, half/full from (1) attributes: half, newton on pair build: halffull/newton 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) = 4.683 | 4.683 | 4.683 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12485.187 0 -12485.187 -2985.7446 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2934 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 2934 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6549 ave 6549 max 6549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164708 ave 164708 max 164708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164708 Ave neighs/atom = 56.1377 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) = 4.683 | 4.683 | 4.683 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 -12485.187 -12485.187 34.31286 113.77936 8.8812424 -2985.7446 -2985.7446 149.00534 -9148.6785 42.439332 2.3286328 3170.5496 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2934 atoms 93.2% 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 | | 2.146e-06 | | |100.00 Nlocal: 2934 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6549 ave 6549 max 6549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82354 ave 82354 max 82354 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164708 ave 164708 max 164708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164708 Ave neighs/atom = 56.1377 Neighbor list builds = 0 Dangerous builds = 0 2934 -12485.1868780719 eV 2.32863277785926 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:27