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 = 2.85988 2.85988 2.85988 Created orthogonal box = (0 -37.9434 0) to (13.414 37.9434 4.04448) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.87782 4.31143 4.04448 Created 178 atoms create_atoms CPU = 0.000357151 secs 178 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.87782 4.31143 4.04448 Created 178 atoms create_atoms CPU = 0.000227213 secs 178 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXUbIqs3/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 = 5 28 2 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 8 atoms, new total = 348 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 = 5 28 2 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) = 4.3 | 4.3 | 4.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1498.0792 0 -1498.0792 -1244.769 21 0 -1504.9896 0 -1504.9896 -9965.1105 Loop time of 0.339518 on 1 procs for 21 steps with 348 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 = -1498.07919522 -1504.98831703 -1504.9895626 Force two-norm initial, final = 12.0443 0.119763 Force max component initial, final = 3.57737 0.0306247 Final line search alpha, max atom move = 1 0.0306247 Iterations, force evaluations = 21 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33867 | 0.33867 | 0.33867 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003979 | | | 0.12 Nlocal: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2092 ave 2092 max 2092 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: 19984 ave 19984 max 19984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19984 Ave neighs/atom = 57.4253 Neighbor list builds = 0 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.3 | 4.3 | 4.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -1504.9896 0 -1504.9896 -9965.1105 4117.0667 25 0 -1505.069 0 -1505.069 -475.2822 4093.7096 Loop time of 0.0466142 on 1 procs for 4 steps with 348 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 = -1504.9895626 -1505.06850149 -1505.06895921 Force two-norm initial, final = 39.2359 0.707823 Force max component initial, final = 30.1073 0.682965 Final line search alpha, max atom move = 0.000369058 0.000252054 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046314 | 0.046314 | 0.046314 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002327 | | | 0.50 Nlocal: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2128 ave 2128 max 2128 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: 20088 ave 20088 max 20088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20088 Ave neighs/atom = 57.7241 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 = 5 28 2 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) = 3.932 | 3.932 | 3.932 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1505.069 0 -1505.069 -475.2822 Loop time of 2.14577e-06 on 1 procs for 0 steps with 348 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2128 ave 2128 max 2128 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: 20088 ave 20088 max 20088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20088 Ave neighs/atom = 57.7241 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) = 3.932 | 3.932 | 3.932 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 -1505.069 -1505.069 13.382468 75.886857 4.0310134 -475.2822 -475.2822 266.66681 -1655.7121 -36.801322 2.2896506 271.68764 Loop time of 1.90735e-06 on 1 procs for 0 steps with 348 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: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10044 ave 10044 max 10044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20088 ave 20088 max 20088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20088 Ave neighs/atom = 57.7241 Neighbor list builds = 0 Dangerous builds = 0 348 -1505.06895921273 eV 2.28965057181742 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00