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 -46.3261 0) to (9.45569 46.3261 6.98349) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.29804 4.2112 4.65566 Created 266 atoms create_atoms CPU = 0.000200033 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.29804 4.2112 4.65566 Created 266 atoms create_atoms CPU = 8.91685e-05 secs 266 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 = 3 29 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 8 atoms, new total = 524 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 = 3 29 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) = 11.55 | 11.55 | 11.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2146.525 0 -2146.525 56347.502 33 0 -2231.6202 0 -2231.6202 -4404.3593 Loop time of 0.332995 on 1 procs for 33 steps with 524 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2146.52503319 -2231.61838009 -2231.62023812 Force two-norm initial, final = 275.641 0.180245 Force max component initial, final = 72.684 0.0353235 Final line search alpha, max atom move = 1 0.0353235 Iterations, force evaluations = 33 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32856 | 0.32856 | 0.32856 | 0.0 | 98.67 Neigh | 0.0021849 | 0.0021849 | 0.0021849 | 0.0 | 0.66 Comm | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009558 | | | 0.29 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3455 ave 3455 max 3455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28724 ave 28724 max 28724 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57448 ave 57448 max 57448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57448 Ave neighs/atom = 109.634 Neighbor list builds = 1 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.55 | 11.55 | 11.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -2231.6202 0 -2231.6202 -4404.3593 6118.1671 38 0 -2231.6962 0 -2231.6962 -968.15512 6105.6617 Loop time of 0.0269709 on 1 procs for 5 steps with 524 atoms 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.62023812 -2231.69616479 -2231.69621711 Force two-norm initial, final = 34.6323 0.374298 Force max component initial, final = 34.0882 0.205669 Final line search alpha, max atom move = 0.00144713 0.000297629 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026512 | 0.026512 | 0.026512 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003538 | | | 1.31 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3452 ave 3452 max 3452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28736 ave 28736 max 28736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57472 ave 57472 max 57472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57472 Ave neighs/atom = 109.679 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 = 3 29 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) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2231.6962 0 -2231.6962 -968.15512 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3458 ave 3458 max 3458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28744 ave 28744 max 28744 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57488 ave 57488 max 57488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57488 Ave neighs/atom = 109.71 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) = 10.42 | 10.42 | 10.42 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 -2231.6962 -2231.6962 9.417287 92.652167 6.9976361 -968.15512 -968.15512 -49.60921 -2800.7776 -54.078501 2.3145114 439.49543 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3458 ave 3458 max 3458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28744 ave 28744 max 28744 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57488 ave 57488 max 57488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57488 Ave neighs/atom = 109.71 Neighbor list builds = 0 Dangerous builds = 0 524 -2231.69621711493 eV 2.31451143306192 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00