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 -46.2482 0) to (32.6999 46.2482 5.10686) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58291 6.20355 5.10686 Created 660 atoms create_atoms CPU = 0.000524998 secs 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58291 6.20355 5.10686 Created 660 atoms create_atoms CPU = 0.000365019 secs 660 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 = 10 28 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 24 atoms, new total = 1296 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 = 10 28 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) = 13.96 | 13.96 | 13.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5457.6765 0 -5457.6765 -2541.024 434 0 -5520.6475 0 -5520.6475 -16757.69 Loop time of 29.8382 on 1 procs for 434 steps with 1296 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5457.67652517 -5520.64211122 -5520.6475118 Force two-norm initial, final = 20.1366 0.258922 Force max component initial, final = 4.04954 0.0477682 Final line search alpha, max atom move = 0.555563 0.0265382 Iterations, force evaluations = 434 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.694 | 29.694 | 29.694 | 0.0 | 99.52 Neigh | 0.079615 | 0.079615 | 0.079615 | 0.0 | 0.27 Comm | 0.037875 | 0.037875 | 0.037875 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02675 | | | 0.09 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6520 ave 6520 max 6520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72545 ave 72545 max 72545 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145090 ave 145090 max 145090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145090 Ave neighs/atom = 111.952 Neighbor list builds = 18 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 : 434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.96 | 13.96 | 13.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 434 0 -5520.6475 0 -5520.6475 -16757.69 15446.346 459 0 -5528.7574 0 -5528.7574 3272.2293 15244.106 Loop time of 1.05072 on 1 procs for 25 steps with 1296 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5520.6475118 -5528.75495205 -5528.75743938 Force two-norm initial, final = 603.876 1.19987 Force max component initial, final = 593.136 0.512106 Final line search alpha, max atom move = 0.000120217 6.15637e-05 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0459 | 1.0459 | 1.0459 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003831 | | | 0.36 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6497 ave 6497 max 6497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72579 ave 72579 max 72579 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145158 ave 145158 max 145158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145158 Ave neighs/atom = 112.005 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 = 10 28 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) = 12.84 | 12.84 | 12.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5528.7574 0 -5528.7574 3272.2293 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1296 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 | | 1.907e-06 | | |100.00 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6630 ave 6630 max 6630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72827 ave 72827 max 72827 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145654 ave 145654 max 145654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145654 Ave neighs/atom = 112.387 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) = 12.84 | 12.84 | 12.84 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 -5528.7574 -5528.7574 33.072299 92.496472 4.9832467 3272.2293 3272.2293 -50.659457 9919.8676 -52.520198 2.290418 1926.9067 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1296 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: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6630 ave 6630 max 6630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72827 ave 72827 max 72827 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145654 ave 145654 max 145654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145654 Ave neighs/atom = 112.387 Neighbor list builds = 0 Dangerous builds = 0 1296 -5528.75743937764 eV 2.29041802822258 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:31