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 -54.5477 0) to (38.5685 54.5477 5.10852) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08976 6.21994 5.10852 Created 916 atoms create_atoms CPU = 0.000867844 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08976 6.21994 5.10852 Created 916 atoms create_atoms CPU = 0.00074482 secs 916 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXSArrpa/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 = 15 40 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 6 atoms, new total = 1826 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 = 15 40 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) = 5.012 | 5.012 | 5.012 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7657.1356 0 -7657.1356 19197.839 164 0 -7768.5192 0 -7768.5192 4164.0708 Loop time of 8.20488 on 1 procs for 164 steps with 1826 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 = -7657.13559087 -7768.51162699 -7768.51920144 Force two-norm initial, final = 91.4896 0.331349 Force max component initial, final = 16.8894 0.0501284 Final line search alpha, max atom move = 1 0.0501284 Iterations, force evaluations = 164 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1806 | 8.1806 | 8.1806 | 0.0 | 99.70 Neigh | 0.0051458 | 0.0051458 | 0.0051458 | 0.0 | 0.06 Comm | 0.0087128 | 0.0087128 | 0.0087128 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01045 | | | 0.13 Nlocal: 1826 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 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: 100288 ave 100288 max 100288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100288 Ave neighs/atom = 54.9222 Neighbor list builds = 2 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 : 164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.012 | 5.012 | 5.012 Mbytes Step Temp E_pair E_mol TotEng Press Volume 164 0 -7768.5192 0 -7768.5192 4164.0708 21494.823 175 0 -7770.075 0 -7770.075 -1162.3774 21569.228 Loop time of 0.349591 on 1 procs for 11 steps with 1826 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 = -7768.51920144 -7770.07479681 -7770.07500299 Force two-norm initial, final = 271.999 4.65514 Force max component initial, final = 251.286 3.50919 Final line search alpha, max atom move = 0.0106543 0.0373879 Iterations, force evaluations = 11 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34769 | 0.34769 | 0.34769 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00154 | | | 0.44 Nlocal: 1826 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 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: 100396 ave 100396 max 100396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100396 Ave neighs/atom = 54.9814 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 = 15 40 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) = 4.643 | 4.643 | 4.643 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7770.075 0 -7770.075 -1162.3774 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1826 atoms 314.6% 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 | | 9.537e-07 | | |100.00 Nlocal: 1826 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 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: 100436 ave 100436 max 100436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100436 Ave neighs/atom = 55.0033 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) = 4.643 | 4.643 | 4.643 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 -7770.075 -7770.075 38.321641 109.09536 5.1592222 -1162.3774 -1162.3774 -258.99662 -3005.6809 -222.45483 2.3728501 1188.9644 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1826 atoms 314.6% 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 | | 9.537e-07 | | |100.00 Nlocal: 1826 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50218 ave 50218 max 50218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100436 ave 100436 max 100436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100436 Ave neighs/atom = 55.0033 Neighbor list builds = 0 Dangerous builds = 0 1826 -7770.07500298565 eV 2.37285014324719 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08