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 -30.037 0) to (36.7842 30.037 7.01447) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.68162 4.36861 4.67631 Created 662 atoms create_atoms CPU = 0.000408173 secs 662 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.68162 4.36861 4.67631 Created 662 atoms create_atoms CPU = 0.000267029 secs 662 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 18 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 16 atoms, new total = 1308 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 18 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) = 13.62 | 13.62 | 13.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5460.2674 0 -5460.2674 24839.841 95 0 -5577.61 0 -5577.61 -4301.6056 Loop time of 7.16552 on 1 procs for 95 steps with 1308 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 = -5460.26743378 -5577.60504949 -5577.6100195 Force two-norm initial, final = 99.8715 0.23194 Force max component initial, final = 12.9783 0.0373356 Final line search alpha, max atom move = 1 0.0373356 Iterations, force evaluations = 95 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1379 | 7.1379 | 7.1379 | 0.0 | 99.61 Neigh | 0.017546 | 0.017546 | 0.017546 | 0.0 | 0.24 Comm | 0.0051346 | 0.0051346 | 0.0051346 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004959 | | | 0.07 Nlocal: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4913 ave 4913 max 4913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72894 ave 72894 max 72894 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145788 ave 145788 max 145788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145788 Ave neighs/atom = 111.459 Neighbor list builds = 4 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 : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.63 | 13.63 | 13.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -5577.61 0 -5577.61 -4301.6056 15500.411 99 0 -5577.717 0 -5577.717 352.68528 15457.885 Loop time of 0.303959 on 1 procs for 4 steps with 1308 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 = -5577.6100195 -5577.71662358 -5577.71700856 Force two-norm initial, final = 83.0611 0.259619 Force max component initial, final = 78.6682 0.0351437 Final line search alpha, max atom move = 0.000189362 6.65486e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30308 | 0.30308 | 0.30308 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006926 | | | 0.23 Nlocal: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4910 ave 4910 max 4910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72889 ave 72889 max 72889 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145778 ave 145778 max 145778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145778 Ave neighs/atom = 111.451 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 18 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) = 12.51 | 12.51 | 12.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5577.717 0 -5577.717 352.68528 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1308 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: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4912 ave 4912 max 4912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72948 ave 72948 max 72948 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145896 ave 145896 max 145896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145896 Ave neighs/atom = 111.541 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) = 12.51 | 12.51 | 12.51 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 -5577.717 -5577.717 36.782238 60.074068 6.9955985 352.68528 352.68528 -2.7667488 1064.1614 -3.3388486 2.3172807 1959.6836 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1308 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: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4912 ave 4912 max 4912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72948 ave 72948 max 72948 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145896 ave 145896 max 145896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145896 Ave neighs/atom = 111.541 Neighbor list builds = 0 Dangerous builds = 0 1308 -5577.71700855748 eV 2.31728069899019 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07