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 -32.0194 0) to (15.6848 32.0194 7.01447) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.18262 3.84198 4.67631 Created 306 atoms create_atoms CPU = 0.00023818 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.18262 3.84198 4.67631 Created 306 atoms create_atoms CPU = 0.000104189 secs 306 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 = 5 19 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 24 atoms, new total = 588 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 = 5 19 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) = 11.68 | 11.68 | 11.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2490.5826 0 -2490.5826 -5095.2523 40 0 -2506.8017 0 -2506.8017 -24289.026 Loop time of 1.35775 on 1 procs for 40 steps with 588 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2490.58256643 -2506.79930522 -2506.80174263 Force two-norm initial, final = 17.6093 0.136791 Force max component initial, final = 3.908 0.0113679 Final line search alpha, max atom move = 1 0.0113679 Iterations, force evaluations = 40 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3528 | 1.3528 | 1.3528 | 0.0 | 99.64 Neigh | 0.00229 | 0.00229 | 0.00229 | 0.0 | 0.17 Comm | 0.0014508 | 0.0014508 | 0.0014508 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001162 | | | 0.09 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32550 ave 32550 max 32550 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65100 ave 65100 max 65100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65100 Ave neighs/atom = 110.714 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.69 | 11.69 | 11.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -2506.8017 0 -2506.8017 -24289.026 7045.5999 49 0 -2507.511 0 -2507.511 -3427.7184 6956.5801 Loop time of 0.235398 on 1 procs for 9 steps with 588 atoms 102.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2506.80174263 -2507.50938269 -2507.51104319 Force two-norm initial, final = 150.91 1.25374 Force max component initial, final = 117.976 0.953489 Final line search alpha, max atom move = 0.000236858 0.000225841 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23437 | 0.23437 | 0.23437 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008185 | | | 0.35 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32466 ave 32466 max 32466 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64932 ave 64932 max 64932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64932 Ave neighs/atom = 110.429 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 = 5 19 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) = 10.57 | 10.57 | 10.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2507.511 0 -2507.511 -3427.7184 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32490 ave 32490 max 32490 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64980 ave 64980 max 64980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64980 Ave neighs/atom = 110.51 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) = 10.57 | 10.57 | 10.57 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 -2507.511 -2507.511 15.553455 64.038793 6.9843462 -3427.7184 -3427.7184 -217.75957 -9894.5917 -170.80383 2.385004 465.47886 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32490 ave 32490 max 32490 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64980 ave 64980 max 64980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64980 Ave neighs/atom = 110.51 Neighbor list builds = 0 Dangerous builds = 0 588 -2507.51104318932 eV 2.38500399176639 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01