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 -43.052 0) to (30.4403 43.052 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.80637 4.90911 4.03192 Created 458 atoms create_atoms CPU = 0.00047493 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.80637 4.90911 4.03192 Created 458 atoms create_atoms CPU = 0.000355005 secs 458 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 = 10 27 2 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 8 atoms, new total = 908 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 = 10 27 2 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) = 12.59 | 12.59 | 12.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3712.3 0 -3712.3 65004.809 59 0 -3865.6436 0 -3865.6436 1304.6171 Loop time of 1.02431 on 1 procs for 59 steps with 908 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3712.30001644 -3865.64052944 -3865.64358899 Force two-norm initial, final = 376.687 0.25971 Force max component initial, final = 118.602 0.0714912 Final line search alpha, max atom move = 1 0.0714912 Iterations, force evaluations = 59 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0183 | 1.0183 | 1.0183 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035191 | 0.0035191 | 0.0035191 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002495 | | | 0.24 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5060 ave 5060 max 5060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50188 ave 50188 max 50188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100376 ave 100376 max 100376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100376 Ave neighs/atom = 110.546 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.59 | 12.59 | 12.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -3865.6436 0 -3865.6436 1304.6171 10567.793 62 0 -3865.6817 0 -3865.6817 -496.61215 10578.858 Loop time of 0.034111 on 1 procs for 3 steps with 908 atoms 117.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3865.64358899 -3865.6812545 -3865.68173502 Force two-norm initial, final = 36.267 1.19325 Force max component initial, final = 35.9955 1.11254 Final line search alpha, max atom move = 0.00021667 0.000241054 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033639 | 0.033639 | 0.033639 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000356 | | | 1.04 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49904 ave 49904 max 49904 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99808 ave 99808 max 99808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99808 Ave neighs/atom = 109.921 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 = 10 27 2 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) = 11.46 | 11.46 | 11.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3865.6817 0 -3865.6817 -496.61215 Loop time of 1.19209e-06 on 1 procs for 0 steps with 908 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 | | 1.192e-06 | | |100.00 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49878 ave 49878 max 49878 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99756 ave 99756 max 99756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99756 Ave neighs/atom = 109.863 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) = 11.46 | 11.46 | 11.46 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 -3865.6817 -3865.6817 30.499621 86.10395 4.0282952 -496.61215 -496.61215 168.82269 -1613.5592 -45.09998 2.2779566 531.89135 Loop time of 9.53674e-07 on 1 procs for 0 steps with 908 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: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49878 ave 49878 max 49878 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99756 ave 99756 max 99756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99756 Ave neighs/atom = 109.863 Neighbor list builds = 0 Dangerous builds = 0 908 -3865.6817350194 eV 2.27795659571053 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01