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 -30.4432 0) to (17.5747 30.4432 4.93807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.62493 4.27233 4.93807 Created 230 atoms create_atoms CPU = 0.000255108 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.62493 4.27233 4.93807 Created 230 atoms create_atoms CPU = 0.000123978 secs 230 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 = 6 19 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 8 atoms, new total = 452 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 = 6 19 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) = 11.13 | 11.13 | 11.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1825.3016 0 -1825.3016 85672.852 48 0 -1922.8545 0 -1922.8545 -5657.7766 Loop time of 0.364993 on 1 procs for 48 steps with 452 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1825.30160068 -1922.85263502 -1922.85452745 Force two-norm initial, final = 252.079 0.173974 Force max component initial, final = 83.4581 0.0535263 Final line search alpha, max atom move = 1 0.0535263 Iterations, force evaluations = 48 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36106 | 0.36106 | 0.36106 | 0.0 | 98.92 Neigh | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.31 Comm | 0.0016263 | 0.0016263 | 0.0016263 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001161 | | | 0.32 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2915 ave 2915 max 2915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24286 ave 24286 max 24286 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48572 ave 48572 max 48572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48572 Ave neighs/atom = 107.46 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.13 | 11.13 | 11.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -1922.8545 0 -1922.8545 -5657.7766 5284.0413 53 0 -1922.9236 0 -1922.9236 -819.41063 5268.8575 Loop time of 0.041532 on 1 procs for 5 steps with 452 atoms 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1922.85452745 -1922.92352217 -1922.92357482 Force two-norm initial, final = 35.2787 0.198234 Force max component initial, final = 35.2734 0.0539739 Final line search alpha, max atom move = 0.0009631 5.19823e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040928 | 0.040928 | 0.040928 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004616 | | | 1.11 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2932 ave 2932 max 2932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24356 ave 24356 max 24356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48712 ave 48712 max 48712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48712 Ave neighs/atom = 107.77 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 = 6 19 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 | 10 | 10 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1922.9236 0 -1922.9236 -819.41063 Loop time of 1.19209e-06 on 1 procs for 0 steps with 452 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: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2925 ave 2925 max 2925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24388 ave 24388 max 24388 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48776 ave 48776 max 48776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48776 Ave neighs/atom = 107.912 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 | 10 | 10 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 -1922.9236 -1922.9236 17.506107 60.886357 4.9431853 -819.41063 -819.41063 -6.0862247 -2442.4512 -9.6944447 2.3217314 413.25189 Loop time of 1.19209e-06 on 1 procs for 0 steps with 452 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: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2925 ave 2925 max 2925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24388 ave 24388 max 24388 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48776 ave 48776 max 48776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48776 Ave neighs/atom = 107.912 Neighbor list builds = 0 Dangerous builds = 0 452 -1922.92357481747 eV 2.3217314376931 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00