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_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 -34.6867 0) to (17.3419 34.6867 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.28091 3.28091 2.851 Created 149 atoms create_atoms CPU = 0.000185966 secs 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.28091 3.28091 2.851 Created 149 atoms create_atoms CPU = 4.98295e-05 secs 149 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 6 atoms, new total = 292 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 22 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 10.63 | 10.63 | 10.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1217.8275 0 -1217.8275 27320.161 58 0 -1242.833 0 -1242.833 -14081.518 Loop time of 0.323965 on 1 procs for 58 steps with 292 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1217.827536 -1242.83203299 -1242.83295969 Force two-norm initial, final = 80.2 0.0969239 Force max component initial, final = 31.8929 0.0199103 Final line search alpha, max atom move = 1 0.0199103 Iterations, force evaluations = 58 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31973 | 0.31973 | 0.31973 | 0.0 | 98.69 Neigh | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.30 Comm | 0.0021155 | 0.0021155 | 0.0021155 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001148 | | | 0.35 Nlocal: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3035 ave 3035 max 3035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15756 ave 15756 max 15756 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31512 ave 31512 max 31512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31512 Ave neighs/atom = 107.918 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.63 | 10.63 | 10.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -1242.833 0 -1242.833 -14081.518 3429.9524 65 0 -1242.9595 0 -1242.9595 -1022.0007 3402.7429 Loop time of 0.0358038 on 1 procs for 7 steps with 292 atoms 111.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1242.83295969 -1242.95952894 -1242.95954061 Force two-norm initial, final = 43.0711 0.302273 Force max component initial, final = 32.7613 0.204698 Final line search alpha, max atom move = 0.00605117 0.00123866 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034985 | 0.034985 | 0.034985 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006142 | | | 1.72 Nlocal: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15897 ave 15897 max 15897 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31794 ave 31794 max 31794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31794 Ave neighs/atom = 108.884 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 22 1 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy 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) = 9.505 | 9.505 | 9.505 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1242.9595 0 -1242.9595 -1022.0007 Loop time of 9.53674e-07 on 1 procs for 0 steps with 292 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: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15937 ave 15937 max 15937 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31874 ave 31874 max 31874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31874 Ave neighs/atom = 109.158 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) = 9.505 | 9.505 | 9.505 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 -1242.9595 -1242.9595 17.303793 69.373474 2.834617 -1022.0007 -1022.0007 -79.021165 -2891.1533 -95.827747 2.3434921 142.08512 Loop time of 9.53674e-07 on 1 procs for 0 steps with 292 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: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15937 ave 15937 max 15937 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31874 ave 31874 max 31874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31874 Ave neighs/atom = 109.158 Neighbor list builds = 0 Dangerous builds = 0 292 -1242.95954060823 eV 2.34349206584239 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00