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_KimJungLee_2009_FeTiC__SM_531038274471_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.86365 2.86365 2.86365 Created orthogonal box = (0 -42.381 0) to (34.6016 42.381 7.01447) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.26595 4.06365 4.67631 Created 878 atoms create_atoms CPU = 0.000467062 secs 878 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.26595 4.06365 4.67631 Created 878 atoms create_atoms CPU = 0.000345945 secs 878 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 25 3 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 20 atoms, new total = 1736 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 25 3 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) = 14.83 | 14.83 | 14.83 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7314.7393 0 -7314.7393 12644.477 52 0 -7410.71 0 -7410.71 -8019.2145 Loop time of 5.51272 on 1 procs for 52 steps with 1736 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7314.73926666 -7410.70424782 -7410.70998956 Force two-norm initial, final = 118.984 0.231263 Force max component initial, final = 29.7758 0.022657 Final line search alpha, max atom move = 1 0.022657 Iterations, force evaluations = 52 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5008 | 5.5008 | 5.5008 | 0.0 | 99.78 Neigh | 0.0047081 | 0.0047081 | 0.0047081 | 0.0 | 0.09 Comm | 0.0037413 | 0.0037413 | 0.0037413 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003437 | | | 0.06 Nlocal: 1736 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6679 ave 6679 max 6679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96606 ave 96606 max 96606 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193212 ave 193212 max 193212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193212 Ave neighs/atom = 111.297 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.84 | 14.84 | 14.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -7410.71 0 -7410.71 -8019.2145 20572.702 56 0 -7410.9976 0 -7410.9976 45.256857 20474.857 Loop time of 0.450195 on 1 procs for 4 steps with 1736 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7410.70998956 -7410.99746707 -7410.99763281 Force two-norm initial, final = 170.253 0.306952 Force max component initial, final = 121.922 0.074869 Final line search alpha, max atom move = 0.000502323 3.76084e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4489 | 0.4489 | 0.4489 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001021 | | | 0.23 Nlocal: 1736 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6679 ave 6679 max 6679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96544 ave 96544 max 96544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193088 ave 193088 max 193088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193088 Ave neighs/atom = 111.226 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 25 3 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) = 13.72 | 13.72 | 13.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7410.9976 0 -7410.9976 45.256857 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1736 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: 1736 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6682 ave 6682 max 6682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96588 ave 96588 max 96588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193176 ave 193176 max 193176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193176 Ave neighs/atom = 111.276 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) = 13.72 | 13.72 | 13.72 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 -7410.9976 -7410.9976 34.514911 84.761902 6.9986363 45.256857 45.256857 -2.0525922 143.6685 -5.8453397 2.2785339 1138.1349 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1736 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: 1736 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6682 ave 6682 max 6682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96588 ave 96588 max 96588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193176 ave 193176 max 193176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193176 Ave neighs/atom = 111.276 Neighbor list builds = 0 Dangerous builds = 0 1736 -7410.99763280712 eV 2.27853394147417 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06