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 -40.299 0) to (8.05908 40.299 3.60413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.83545 4.83545 3.60413 Created 102 atoms create_atoms CPU = 0.000194073 secs 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.83545 4.83545 3.60413 Created 102 atoms create_atoms CPU = 5.79357e-05 secs 102 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 = 3 25 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 = 196 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 = 3 25 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) = 10.44 | 10.44 | 10.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -808.65837 0 -808.65837 -9426.5501 58 0 -813.90683 0 -813.90683 -23911.641 Loop time of 0.37815 on 1 procs for 58 steps with 196 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 = -808.658373675 -813.906047485 -813.906827157 Force two-norm initial, final = 3.76769 0.102697 Force max component initial, final = 1.43054 0.0277514 Final line search alpha, max atom move = 1 0.0277514 Iterations, force evaluations = 58 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37495 | 0.37495 | 0.37495 | 0.0 | 99.15 Neigh | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.14 Comm | 0.0017569 | 0.0017569 | 0.0017569 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009129 | | | 0.24 Nlocal: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2475 ave 2475 max 2475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8452 ave 8452 max 8452 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16904 ave 16904 max 16904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16904 Ave neighs/atom = 86.2449 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) = 10.44 | 10.44 | 10.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -813.90683 0 -813.90683 -23911.641 2341.0447 180 0 -815.72857 0 -815.72857 -8242.5029 2315.4085 Loop time of 0.45606 on 1 procs for 122 steps with 196 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -813.906827157 -815.728073916 -815.728566335 Force two-norm initial, final = 48.5092 1.94269 Force max component initial, final = 45.1391 1.26573 Final line search alpha, max atom move = 0.00146788 0.00185794 Iterations, force evaluations = 122 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44795 | 0.44795 | 0.44795 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019066 | 0.0019066 | 0.0019066 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006208 | | | 1.36 Nlocal: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8464 ave 8464 max 8464 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16928 ave 16928 max 16928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16928 Ave neighs/atom = 86.3673 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 = 3 25 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) = 9.328 | 9.328 | 9.328 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -815.72857 0 -815.72857 -8242.5029 Loop time of 9.53674e-07 on 1 procs for 0 steps with 196 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: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2591 ave 2591 max 2591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8892 ave 8892 max 8892 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17784 ave 17784 max 17784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17784 Ave neighs/atom = 90.7347 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) = 9.328 | 9.328 | 9.328 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 -815.72857 -815.72857 7.6322488 80.597975 3.7640117 -8242.5029 -8242.5029 829.45177 -26329.394 772.43388 2.3646536 114.5891 Loop time of 9.53674e-07 on 1 procs for 0 steps with 196 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: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2591 ave 2591 max 2591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8892 ave 8892 max 8892 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17784 ave 17784 max 17784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17784 Ave neighs/atom = 90.7347 Neighbor list builds = 0 Dangerous builds = 0 196 -815.728566335307 eV 2.36465359733694 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00