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 = 3.64731 3.64731 3.64731 Created orthogonal box = (0 -47.8376 0) to (33.8237 47.8376 5.15807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.29279 6.1183 5.15807 Created 695 atoms create_atoms CPU = 0.000602007 secs 695 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.29279 6.1183 5.15807 Created 695 atoms create_atoms CPU = 0.000447035 secs 695 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 = 13 36 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 15 atoms, new total = 1375 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 = 13 36 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) = 4.535 | 4.535 | 4.535 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5609.3284 0 -5609.3284 18247.531 60 0 -5687.9552 0 -5687.9552 4036.0867 Loop time of 2.94373 on 1 procs for 60 steps with 1375 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 = -5609.3283911 -5687.95079873 -5687.95515229 Force two-norm initial, final = 80.0729 0.229863 Force max component initial, final = 13.9237 0.0582008 Final line search alpha, max atom move = 1 0.0582008 Iterations, force evaluations = 60 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9326 | 2.9326 | 2.9326 | 0.0 | 99.62 Neigh | 0.0027702 | 0.0027702 | 0.0027702 | 0.0 | 0.09 Comm | 0.0044508 | 0.0044508 | 0.0044508 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003915 | | | 0.13 Nlocal: 1375 ave 1375 max 1375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5157 ave 5157 max 5157 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: 74104 ave 74104 max 74104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74104 Ave neighs/atom = 53.8938 Neighbor list builds = 1 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -5687.9552 0 -5687.9552 4036.0867 16692.011 62 0 -5687.9878 0 -5687.9878 1117.5333 16721.953 Loop time of 0.139908 on 1 procs for 2 steps with 1375 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5687.95515229 -5687.98773422 -5687.9877585 Force two-norm initial, final = 50.9997 0.242774 Force max component initial, final = 36.7452 0.0611208 Final line search alpha, max atom move = 0.00151529 9.26159e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13915 | 0.13915 | 0.13915 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005951 | | | 0.43 Nlocal: 1375 ave 1375 max 1375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5173 ave 5173 max 5173 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: 74100 ave 74100 max 74100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74100 Ave neighs/atom = 53.8909 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 = 13 36 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) = 4.166 | 4.166 | 4.166 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5687.9878 0 -5687.9878 1117.5333 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1375 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: 1375 ave 1375 max 1375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5173 ave 5173 max 5173 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: 74088 ave 74088 max 74088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74088 Ave neighs/atom = 53.8822 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) = 4.166 | 4.166 | 4.166 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 -5687.9878 -5687.9878 33.853428 95.67527 5.1627924 1117.5333 1117.5333 2.6396563 3355.8217 -5.8615077 2.3836286 510.78557 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1375 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: 1375 ave 1375 max 1375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5173 ave 5173 max 5173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37044 ave 37044 max 37044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74088 ave 74088 max 74088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74088 Ave neighs/atom = 53.8822 Neighbor list builds = 0 Dangerous builds = 0 1375 -5687.98775850212 eV 2.38362857686764 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03