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 = 3.6111 3.6111 3.6111 Created orthogonal box = (0 -45.6808 0) to (11.4193 45.6808 3.6111) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.56772 4.56772 3.6111 Created 162 atoms create_atoms CPU = 0.00018692 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.56772 4.56772 3.6111 Created 162 atoms create_atoms CPU = 6.60419e-05 secs 162 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 = 4 27 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 = 320 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 = 4 27 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) = 10.9 | 10.9 | 10.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1331.9641 0 -1331.9641 25606.25 41 0 -1351.8263 0 -1351.8263 8443.3772 Loop time of 0.526191 on 1 procs for 41 steps with 320 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1331.96411474 -1351.82521244 -1351.82627885 Force two-norm initial, final = 43.8247 0.0935475 Force max component initial, final = 13.1533 0.022681 Final line search alpha, max atom move = 1 0.022681 Iterations, force evaluations = 41 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5236 | 0.5236 | 0.5236 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001658 | 0.001658 | 0.001658 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009348 | | | 0.18 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21128 ave 21128 max 21128 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42256 ave 42256 max 42256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42256 Ave neighs/atom = 132.05 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -1351.8263 0 -1351.8263 8443.3772 3767.4052 47 0 -1351.8815 0 -1351.8815 321.39839 3785.2253 Loop time of 0.0421569 on 1 procs for 6 steps with 320 atoms 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1351.82627885 -1351.88067357 -1351.88149547 Force two-norm initial, final = 26.4387 1.62681 Force max component initial, final = 22.163 1.39065 Final line search alpha, max atom move = 0.000727064 0.00101109 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041555 | 0.041555 | 0.041555 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004568 | | | 1.08 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21028 ave 21028 max 21028 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42056 ave 42056 max 42056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42056 Ave neighs/atom = 131.425 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 = 4 27 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) = 9.772 | 9.772 | 9.772 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1351.8815 0 -1351.8815 321.39839 Loop time of 2.14577e-06 on 1 procs for 0 steps with 320 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 | | 2.146e-06 | | |100.00 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20992 ave 20992 max 20992 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41984 ave 41984 max 41984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41984 Ave neighs/atom = 131.2 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) = 9.772 | 9.772 | 9.772 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 -1351.8815 -1351.8815 11.406239 91.361592 3.6323325 321.39839 321.39839 -587.94835 1903.1947 -351.05115 2.2890146 163.89013 Loop time of 2.14577e-06 on 1 procs for 0 steps with 320 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 | | 2.146e-06 | | |100.00 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20992 ave 20992 max 20992 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41984 ave 41984 max 41984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41984 Ave neighs/atom = 131.2 Neighbor list builds = 0 Dangerous builds = 0 320 -1351.88149546829 eV 2.28901464184217 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00