LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.88865 2.88865 2.88865 Created orthogonal box = (0 -30.2993 0) to (37.1053 30.2993 7.07571) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7225 4.40674 4.71714 Created 663 atoms create_atoms CPU = 0.00027585 secs 663 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7225 4.40674 4.71714 Created 663 atoms create_atoms CPU = 0.000169039 secs 663 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 14 23 3 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 9 atoms, new total = 1317 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 14 23 3 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) = 4.463 | 4.463 | 4.463 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5304.3352 0 -5304.3352 33908.322 42 0 -5455.8531 0 -5455.8531 4574.2024 Loop time of 2.49217 on 1 procs for 42 steps with 1317 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 = -5304.3352497 -5455.8484809 -5455.8531384 Force two-norm initial, final = 157.197 0.299313 Force max component initial, final = 22.7203 0.0699117 Final line search alpha, max atom move = 0.547881 0.0383033 Iterations, force evaluations = 42 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4878 | 2.4878 | 2.4878 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020769 | 0.0020769 | 0.0020769 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002326 | | | 0.09 Nlocal: 1317 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4006 ave 4006 max 4006 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: 75648 ave 75648 max 75648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75648 Ave neighs/atom = 57.4396 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -5455.8531 0 -5455.8531 4574.2024 15909.926 44 0 -5455.8603 0 -5455.8603 6021.4972 15897.488 Loop time of 0.162779 on 1 procs for 2 steps with 1317 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5455.8531384 -5455.86017323 -5455.8602894 Force two-norm initial, final = 24.3707 0.318693 Force max component initial, final = 20.3864 0.0701006 Final line search alpha, max atom move = 0.000556404 3.90042e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16219 | 0.16219 | 0.16219 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004752 | | | 0.29 Nlocal: 1317 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3910 ave 3910 max 3910 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: 75398 ave 75398 max 75398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75398 Ave neighs/atom = 57.2498 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 14 23 3 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) = 4.094 | 4.094 | 4.094 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5455.8603 0 -5455.8603 6021.4972 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1317 atoms 0.0% 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: 1317 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3916 ave 3916 max 3916 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: 75406 ave 75406 max 75406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75406 Ave neighs/atom = 57.2559 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) = 4.094 | 4.094 | 4.094 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 -5455.8603 -5455.8603 37.096515 60.598521 7.0718553 6021.4972 6021.4972 -5.7162209 18069.791 0.41643682 2.2479101 1215.3555 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1317 atoms 0.0% 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: 1317 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3916 ave 3916 max 3916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37703 ave 37703 max 37703 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75406 ave 75406 max 75406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75406 Ave neighs/atom = 57.2559 Neighbor list builds = 0 Dangerous builds = 0 1317 -5455.86028940332 eV 2.24791011372197 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02