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 = 3.60413 3.60413 3.60413 Created orthogonal box = (0 -40.7797 0) to (5.09701 40.7797 3.60413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09701 5.09701 3.60413 Created 66 atoms create_atoms CPU = 0.000148058 secs 66 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09701 5.09701 3.60413 Created 66 atoms create_atoms CPU = 3.50475e-05 secs 66 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 = 2 26 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 = 124 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 = 2 26 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) = 10.31 | 10.31 | 10.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -510.54465 0 -510.54465 -13584.515 23 0 -516.42672 0 -516.42672 -46194.174 Loop time of 0.066473 on 1 procs for 23 steps with 124 atoms 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -510.54465388 -516.426298077 -516.426717073 Force two-norm initial, final = 2.94858 0.043669 Force max component initial, final = 1.03391 0.00852366 Final line search alpha, max atom move = 1 0.00852366 Iterations, force evaluations = 23 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065766 | 0.065766 | 0.065766 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002468 | | | 0.37 Nlocal: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2396 ave 2396 max 2396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5220 ave 5220 max 5220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10440 ave 10440 max 10440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10440 Ave neighs/atom = 84.1935 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.31 | 10.31 | 10.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -516.42672 0 -516.42672 -46194.174 1498.267 225 0 -527.53858 0 -527.53858 32240.775 1414.4159 Loop time of 0.400711 on 1 procs for 202 steps with 124 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.426717073 -527.53815986 -527.538576056 Force two-norm initial, final = 52.1922 0.0613067 Force max component initial, final = 48.8804 0.0119038 Final line search alpha, max atom move = 0.00151422 1.8025e-05 Iterations, force evaluations = 202 203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39022 | 0.39022 | 0.39022 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026147 | 0.0026147 | 0.0026147 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007872 | | | 1.96 Nlocal: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2396 ave 2396 max 2396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5332 ave 5332 max 5332 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10664 ave 10664 max 10664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10664 Ave neighs/atom = 86 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 = 2 26 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) = 9.218 | 9.218 | 9.218 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -527.53858 0 -527.53858 32240.775 Loop time of 1.19209e-06 on 1 procs for 0 steps with 124 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: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2036 ave 2036 max 2036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6448 ave 6448 max 6448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12896 Ave neighs/atom = 104 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) = 9.218 | 9.218 | 9.218 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 -527.53858 -527.53858 5.8893693 81.55933 2.9446569 32240.775 32240.775 -5.7037204 96725.86 2.1695711 2.4618206 0.00074822195 Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 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: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2036 ave 2036 max 2036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6448 ave 6448 max 6448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12896 Ave neighs/atom = 104 Neighbor list builds = 0 Dangerous builds = 0 124 -527.53857605554 eV 2.46182064114305 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00