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 -35.7335 0) to (11.9102 35.7335 2.88865) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.503 3.503 2.88865 Created 103 atoms create_atoms CPU = 0.000130892 secs 103 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.503 3.503 2.88865 Created 103 atoms create_atoms CPU = 2.69413e-05 secs 103 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 = 5 27 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 2 atoms, new total = 204 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 = 5 27 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) = 4.259 | 4.259 | 4.259 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -810.45537 0 -810.45537 48683.035 49 0 -847.37013 0 -847.37013 7419.2508 Loop time of 0.462147 on 1 procs for 49 steps with 204 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -810.455369769 -847.369452319 -847.370133867 Force two-norm initial, final = 99.2818 0.105294 Force max component initial, final = 34.9658 0.0364871 Final line search alpha, max atom move = 1 0.0364871 Iterations, force evaluations = 49 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46022 | 0.46022 | 0.46022 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007629 | | | 0.17 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1784 ave 1784 max 1784 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: 11748 ave 11748 max 11748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11748 Ave neighs/atom = 57.5882 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.26 | 4.26 | 4.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -847.37013 0 -847.37013 7419.2508 2458.7712 51 0 -847.3725 0 -847.3725 6841.9842 2459.3142 Loop time of 0.0261891 on 1 procs for 2 steps with 204 atoms 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -847.370133867 -847.371709693 -847.372501549 Force two-norm initial, final = 3.2603 0.132998 Force max component initial, final = 3.18043 0.0322461 Final line search alpha, max atom move = 0.000417171 1.34521e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025947 | 0.025947 | 0.025947 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001831 | | | 0.70 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1986 ave 1986 max 1986 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: 11684 ave 11684 max 11684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11684 Ave neighs/atom = 57.2745 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 = 5 27 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) = 3.892 | 3.892 | 3.892 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -847.3725 0 -847.3725 6841.9842 Loop time of 9.53674e-07 on 1 procs for 0 steps with 204 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: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1986 ave 1986 max 1986 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: 11684 ave 11684 max 11684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11684 Ave neighs/atom = 57.2745 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) = 3.892 | 3.892 | 3.892 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 -847.3725 -847.3725 11.92516 71.466925 2.885657 6841.9842 6841.9842 1.6541291 20518.554 5.7441797 2.3744754 159.30402 Loop time of 2.14577e-06 on 1 procs for 0 steps with 204 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 | | 2.146e-06 | | |100.00 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1986 ave 1986 max 1986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11684 ave 11684 max 11684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11684 Ave neighs/atom = 57.2745 Neighbor list builds = 0 Dangerous builds = 0 204 -847.372501548943 eV 2.37447542825353 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00