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 -33.2509 0) to (11.755 33.2509 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.84028 4.88942 4.03192 Created 138 atoms create_atoms CPU = 0.000256777 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.84028 4.88942 4.03192 Created 138 atoms create_atoms CPU = 0.000119925 secs 138 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 = 4 21 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 4 atoms, new total = 272 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 = 4 21 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) = 10.65 | 10.65 | 10.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -919.65636 0 -919.65636 260827.88 56 0 -1156.4445 0 -1156.4445 12139.064 Loop time of 0.311306 on 1 procs for 56 steps with 272 atoms 102.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -919.656363047 -1156.4435693 -1156.44445246 Force two-norm initial, final = 530.869 0.137349 Force max component initial, final = 168.219 0.0391337 Final line search alpha, max atom move = 1 0.0391337 Iterations, force evaluations = 56 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30775 | 0.30775 | 0.30775 | 0.0 | 98.86 Neigh | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.33 Comm | 0.0015638 | 0.0015638 | 0.0015638 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009718 | | | 0.31 Nlocal: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2464 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14832 ave 14832 max 14832 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29664 ave 29664 max 29664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29664 Ave neighs/atom = 109.059 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -1156.4445 0 -1156.4445 12139.064 3151.8593 61 0 -1156.512 0 -1156.512 3822.4879 3166.841 Loop time of 0.0224261 on 1 procs for 5 steps with 272 atoms 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1156.44445246 -1156.51108553 -1156.51199105 Force two-norm initial, final = 31.9743 0.327207 Force max component initial, final = 29.8077 0.167058 Final line search alpha, max atom move = 0.000463048 7.73558e-05 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021998 | 0.021998 | 0.021998 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003228 | | | 1.44 Nlocal: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2464 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14896 ave 14896 max 14896 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29792 ave 29792 max 29792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29792 Ave neighs/atom = 109.529 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 = 4 21 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) = 9.529 | 9.529 | 9.529 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1156.512 0 -1156.512 3822.4879 Loop time of 9.53674e-07 on 1 procs for 0 steps with 272 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: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29744 ave 29744 max 29744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29744 Ave neighs/atom = 109.353 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) = 9.529 | 9.529 | 9.529 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 -1156.512 -1156.512 11.806725 66.501828 4.033325 3822.4879 3822.4879 84.890364 11305.83 76.743595 2.2841153 180.31184 Loop time of 9.53674e-07 on 1 procs for 0 steps with 272 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: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29744 ave 29744 max 29744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29744 Ave neighs/atom = 109.353 Neighbor list builds = 0 Dangerous builds = 0 272 -1156.51199104669 eV 2.28411525414864 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00