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 -40.9039 0) to (28.9214 40.9039 4.04981) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.53669 3.60892 4.04981 Created 409 atoms create_atoms CPU = 0.000232935 secs 409 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.53669 3.60892 4.04981 Created 409 atoms create_atoms CPU = 0.000123978 secs 409 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 = 9 25 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 7 atoms, new total = 811 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 = 9 25 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) = 11.99 | 11.99 | 11.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3432.6679 0 -3432.6679 12269.912 18 0 -3461.1616 0 -3461.1616 -1528.7486 Loop time of 0.847427 on 1 procs for 18 steps with 811 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3432.66790775 -3461.15896122 -3461.16157735 Force two-norm initial, final = 45.3889 0.156697 Force max component initial, final = 12.4655 0.0378454 Final line search alpha, max atom move = 1 0.0378454 Iterations, force evaluations = 18 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84564 | 0.84564 | 0.84564 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006895 | | | 0.08 Nlocal: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45161 ave 45161 max 45161 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90322 ave 90322 max 90322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90322 Ave neighs/atom = 111.371 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12 | 12 | 12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -3461.1616 0 -3461.1616 -1528.7486 9581.8298 20 0 -3461.1749 0 -3461.1749 1081.3414 9567.19 Loop time of 0.157679 on 1 procs for 2 steps with 811 atoms 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3461.16157735 -3461.17484201 -3461.17485301 Force two-norm initial, final = 24.4618 0.162894 Force max component initial, final = 18.1021 0.0382271 Final line search alpha, max atom move = 0.00274101 0.000104781 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15703 | 0.15703 | 0.15703 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000488 | | | 0.31 Nlocal: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45259 ave 45259 max 45259 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90518 ave 90518 max 90518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90518 Ave neighs/atom = 111.613 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 = 9 25 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) = 10.87 | 10.87 | 10.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3461.1749 0 -3461.1749 1081.3414 Loop time of 1.19209e-06 on 1 procs for 0 steps with 811 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 | | 1.192e-06 | | |100.00 Nlocal: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45262 ave 45262 max 45262 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90524 ave 90524 max 90524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90524 Ave neighs/atom = 111.62 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) = 10.87 | 10.87 | 10.87 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 -3461.1749 -3461.1749 28.901164 81.807812 4.046451 1081.3414 1081.3414 -6.3972533 3245.5427 4.8788012 2.2428867 479.19203 Loop time of 9.53674e-07 on 1 procs for 0 steps with 811 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: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45262 ave 45262 max 45262 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90524 ave 90524 max 90524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90524 Ave neighs/atom = 111.62 Neighbor list builds = 0 Dangerous builds = 0 811 -3461.17485300853 eV 2.24288668004321 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01