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_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 -54.5457 0) to (31.4903 54.5457 4.93807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.64611 4.17267 4.93807 Created 734 atoms create_atoms CPU = 0.00051403 secs 734 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.64611 4.17267 4.93807 Created 734 atoms create_atoms CPU = 0.000401974 secs 734 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 34 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 = 1464 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 34 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) = 14.04 | 14.04 | 14.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5961.9122 0 -5961.9122 77483.686 56 0 -6248.8381 0 -6248.8381 3934.9936 Loop time of 1.58092 on 1 procs for 56 steps with 1464 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 = -5961.91224291 -6248.83194277 -6248.83806963 Force two-norm initial, final = 516.081 0.300656 Force max component initial, final = 136.2 0.0509282 Final line search alpha, max atom move = 1 0.0509282 Iterations, force evaluations = 56 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5724 | 1.5724 | 1.5724 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050087 | 0.0050087 | 0.0050087 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003537 | | | 0.22 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81408 ave 81408 max 81408 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162816 ave 162816 max 162816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162816 Ave neighs/atom = 111.213 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.04 | 14.04 | 14.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -6248.8381 0 -6248.8381 3934.9936 16963.851 58 0 -6248.8709 0 -6248.8709 985.02071 16993.566 Loop time of 0.067497 on 1 procs for 2 steps with 1464 atoms 103.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6248.83806963 -6248.87090018 -6248.87090947 Force two-norm initial, final = 52.8831 0.360796 Force max component initial, final = 40.291 0.139746 Final line search alpha, max atom move = 0.00286175 0.000399919 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066755 | 0.066755 | 0.066755 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00055 | | | 0.81 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6970 ave 6970 max 6970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80516 ave 80516 max 80516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161032 ave 161032 max 161032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161032 Ave neighs/atom = 109.995 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 34 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) = 12.91 | 12.91 | 12.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6248.8709 0 -6248.8709 985.02071 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1464 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: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6970 ave 6970 max 6970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80472 ave 80472 max 80472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160944 ave 160944 max 160944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160944 Ave neighs/atom = 109.934 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) = 12.91 | 12.91 | 12.91 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 -6248.8709 -6248.8709 31.515007 109.0913 4.942845 985.02071 985.02071 13.185797 2955.0155 -13.139183 2.322433 578.47933 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1464 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: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6970 ave 6970 max 6970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80472 ave 80472 max 80472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160944 ave 160944 max 160944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160944 Ave neighs/atom = 109.934 Neighbor list builds = 0 Dangerous builds = 0 1464 -6248.87090946706 eV 2.32243300302735 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01