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 -30.4432 0) to (21.5246 30.4432 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.15386 4.80637 4.03192 Created 230 atoms create_atoms CPU = 0.000280142 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.15386 4.80637 4.03192 Created 230 atoms create_atoms CPU = 0.000128984 secs 230 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 = 7 19 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 = 452 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 = 7 19 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) = 11.07 | 11.07 | 11.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1842.6496 0 -1842.6496 68783.413 43 0 -1920.1774 0 -1920.1774 -3520.8618 Loop time of 0.348255 on 1 procs for 43 steps with 452 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1842.64955111 -1920.17583421 -1920.17736866 Force two-norm initial, final = 217.149 0.203297 Force max component initial, final = 72.122 0.0482152 Final line search alpha, max atom move = 1 0.0482152 Iterations, force evaluations = 43 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34561 | 0.34561 | 0.34561 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016234 | 0.0016234 | 0.0016234 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001026 | | | 0.29 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3510 ave 3510 max 3510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24788 ave 24788 max 24788 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49576 ave 49576 max 49576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49576 Ave neighs/atom = 109.681 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.07 | 11.07 | 11.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -1920.1774 0 -1920.1774 -3520.8618 5284.0413 46 0 -1920.1923 0 -1920.1923 -1690.0806 5278.3096 Loop time of 0.027144 on 1 procs for 3 steps with 452 atoms 110.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1920.17736866 -1920.19220905 -1920.19227978 Force two-norm initial, final = 13.8289 0.485874 Force max component initial, final = 13.8169 0.349334 Final line search alpha, max atom move = 0.00133933 0.000467872 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026718 | 0.026718 | 0.026718 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003262 | | | 1.20 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3500 ave 3500 max 3500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24596 ave 24596 max 24596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49192 ave 49192 max 49192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49192 Ave neighs/atom = 108.832 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 = 7 19 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) = 9.944 | 9.944 | 9.944 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1920.1923 0 -1920.1923 -1690.0806 Loop time of 9.53674e-07 on 1 procs for 0 steps with 452 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: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3510 ave 3510 max 3510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24610 ave 24610 max 24610 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49220 ave 49220 max 49220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49220 Ave neighs/atom = 108.894 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) = 9.944 | 9.944 | 9.944 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 -1920.1923 -1920.1923 21.479876 60.886357 4.0359251 -1690.0806 -1690.0806 -105.81655 -4885.5392 -78.886083 2.2774111 432.62451 Loop time of 9.53674e-07 on 1 procs for 0 steps with 452 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: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3510 ave 3510 max 3510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24610 ave 24610 max 24610 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49220 ave 49220 max 49220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49220 Ave neighs/atom = 108.894 Neighbor list builds = 0 Dangerous builds = 0 452 -1920.19227977976 eV 2.27741107162746 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00