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 = 3.60413 3.60413 3.60413 Created orthogonal box = (0 -41.4119 0) to (29.2801 41.4119 5.09701) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.21093 5.64658 5.09701 Created 532 atoms create_atoms CPU = 0.000457048 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.21093 5.64658 5.09701 Created 532 atoms create_atoms CPU = 0.000288963 secs 532 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 26 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 = 1040 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 26 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) = 12.32 | 12.32 | 12.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4255.6379 0 -4255.6379 17760.541 325 0 -4387.2972 0 -4387.2972 -25970.015 Loop time of 8.41874 on 1 procs for 325 steps with 1040 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 = -4255.63792052 -4387.29315332 -4387.29717176 Force two-norm initial, final = 110.707 0.228421 Force max component initial, final = 22.1157 0.0576482 Final line search alpha, max atom move = 1 0.0576482 Iterations, force evaluations = 325 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3616 | 8.3616 | 8.3616 | 0.0 | 99.32 Neigh | 0.016919 | 0.016919 | 0.016919 | 0.0 | 0.20 Comm | 0.023738 | 0.023738 | 0.023738 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01645 | | | 0.20 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5125 ave 5125 max 5125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50346 ave 50346 max 50346 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100692 ave 100692 max 100692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100692 Ave neighs/atom = 96.8192 Neighbor list builds = 5 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 : 325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 325 0 -4387.2972 0 -4387.2972 -25970.015 12360.686 349 0 -4394.4784 0 -4394.4784 19619.632 12009.716 Loop time of 0.31558 on 1 procs for 24 steps with 1040 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4387.29717176 -4394.47831163 -4394.47835898 Force two-norm initial, final = 610.611 0.902953 Force max component initial, final = 545.381 0.398303 Final line search alpha, max atom move = 0.000969701 0.000386234 Iterations, force evaluations = 24 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31186 | 0.31186 | 0.31186 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002925 | | | 0.93 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50426 ave 50426 max 50426 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100852 ave 100852 max 100852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100852 Ave neighs/atom = 96.9731 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 = 9 26 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) = 11.75 | 11.75 | 11.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4394.4784 0 -4394.4784 19619.632 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1040 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: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5240 ave 5240 max 5240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52220 ave 52220 max 52220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104440 ave 104440 max 104440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104440 Ave neighs/atom = 100.423 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) = 11.75 | 11.75 | 11.75 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 -4394.4784 -4394.4784 29.106782 82.82378 4.9817681 19619.632 19619.632 -52.821759 58947.686 -35.968668 2.3265266 2928.9665 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1040 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: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5240 ave 5240 max 5240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52220 ave 52220 max 52220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104440 ave 104440 max 104440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104440 Ave neighs/atom = 100.423 Neighbor list builds = 0 Dangerous builds = 0 1040 -4394.47835897517 eV 2.32652656216955 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08