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 -58.696 0) to (20.7509 58.696 5.10852) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65934 6.22495 5.10852 Created 530 atoms create_atoms CPU = 0.000622034 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65934 6.22495 5.10852 Created 530 atoms create_atoms CPU = 0.000501156 secs 530 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXqA726n/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 = 8 44 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 12 atoms, new total = 1048 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 = 8 44 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) = 4.485 | 4.485 | 4.485 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4430.6983 0 -4430.6983 1322.7733 73 0 -4458.0329 0 -4458.0329 -10532.11 Loop time of 2.02983 on 1 procs for 73 steps with 1048 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 = -4430.69834783 -4458.02934803 -4458.03287798 Force two-norm initial, final = 31.2592 0.187307 Force max component initial, final = 10.5694 0.031714 Final line search alpha, max atom move = 1 0.031714 Iterations, force evaluations = 73 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0225 | 2.0225 | 2.0225 | 0.0 | 99.64 Neigh | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.07 Comm | 0.0026708 | 0.0026708 | 0.0026708 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003137 | | | 0.15 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 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: 56936 ave 56936 max 56936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56936 Ave neighs/atom = 54.3282 Neighbor list builds = 1 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.485 | 4.485 | 4.485 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -4458.0329 0 -4458.0329 -10532.11 12444.313 81 0 -4458.5151 0 -4458.5151 -825.81895 12370.741 Loop time of 0.138613 on 1 procs for 8 steps with 1048 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 = -4458.03287798 -4458.51224591 -4458.51513662 Force two-norm initial, final = 141.738 1.07818 Force max component initial, final = 135.886 0.687913 Final line search alpha, max atom move = 0.000169185 0.000116385 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13764 | 0.13764 | 0.13764 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007832 | | | 0.57 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 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: 57020 ave 57020 max 57020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57020 Ave neighs/atom = 54.4084 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 = 8 44 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) = 4.116 | 4.116 | 4.116 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4458.5151 0 -4458.5151 -825.81895 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 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: 57036 ave 57036 max 57036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57036 Ave neighs/atom = 54.4237 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) = 4.116 | 4.116 | 4.116 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 -4458.5151 -4458.5151 20.595589 117.39207 5.116615 -825.81895 -825.81895 -88.427107 -2302.5923 -86.437495 2.3690266 522.7607 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1048 atoms 104.9% 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 | | 1.907e-06 | | |100.00 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28518 ave 28518 max 28518 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57036 ave 57036 max 57036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57036 Ave neighs/atom = 54.4237 Neighbor list builds = 0 Dangerous builds = 0 1048 -4458.51513662098 eV 2.36902664368791 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02