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 = 3.6111 3.6111 3.6111 Created orthogonal box = (0 -69.088 0) to (39.8859 69.088 6.25461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8848 5.28514 6.25461 Created 1465 atoms create_atoms CPU = 0.000846148 secs 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8848 5.28514 6.25461 Created 1465 atoms create_atoms CPU = 0.000747919 secs 1465 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 = 12 41 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 29 atoms, new total = 2901 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 = 12 41 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) = 19.49 | 19.49 | 19.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12225.117 0 -12225.117 -810.6432 639 0 -12334.55 0 -12334.55 -9128.8761 Loop time of 94.7061 on 1 procs for 639 steps with 2901 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12225.1170685 -12334.538868 -12334.549874 Force two-norm initial, final = 41.1397 0.37925 Force max component initial, final = 7.88385 0.0831848 Final line search alpha, max atom move = 1 0.0831848 Iterations, force evaluations = 639 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.309 | 94.309 | 94.309 | 0.0 | 99.58 Neigh | 0.22944 | 0.22944 | 0.22944 | 0.0 | 0.24 Comm | 0.09284 | 0.09284 | 0.09284 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07439 | | | 0.08 Nlocal: 2901 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10680 ave 10680 max 10680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161207 ave 161207 max 161207 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322414 ave 322414 max 322414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322414 Ave neighs/atom = 111.139 Neighbor list builds = 23 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 : 639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 19.5 | 19.5 | 19.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 639 0 -12334.55 0 -12334.55 -9128.8761 34470.834 648 0 -12336.43 0 -12336.43 -5301.5709 34390.838 Loop time of 1.2095 on 1 procs for 9 steps with 2901 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12334.549874 -12336.429225 -12336.4301079 Force two-norm initial, final = 392.066 12.0735 Force max component initial, final = 357.184 8.54596 Final line search alpha, max atom move = 0.0169906 0.145201 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2054 | 1.2054 | 1.2054 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003265 | | | 0.27 Nlocal: 2901 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10682 ave 10682 max 10682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161221 ave 161221 max 161221 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322442 ave 322442 max 322442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322442 Ave neighs/atom = 111.149 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 = 12 41 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) = 18.37 | 18.37 | 18.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12336.43 0 -12336.43 -5301.5709 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2901 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: 2901 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10632 ave 10632 max 10632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161507 ave 161507 max 161507 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323014 ave 323014 max 323014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323014 Ave neighs/atom = 111.346 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) = 18.37 | 18.37 | 18.37 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 -12336.43 -12336.43 39.572128 138.17599 6.2895674 -5301.5709 -5301.5709 -395.00115 -15112.807 -396.90472 2.2297343 4958.2739 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2901 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 | | 2.146e-06 | | |100.00 Nlocal: 2901 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10632 ave 10632 max 10632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161507 ave 161507 max 161507 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323014 ave 323014 max 323014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323014 Ave neighs/atom = 111.346 Neighbor list builds = 0 Dangerous builds = 0 2901 -12336.4301078668 eV 2.22973429629593 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:36