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 -45.8767 0) to (10.8124 45.8767 5.09701) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.00688 5.09701 5.09701 Created 218 atoms create_atoms CPU = 0.00019598 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.00688 5.09701 5.09701 Created 218 atoms create_atoms CPU = 8.2016e-05 secs 218 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 = 4 29 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 12 atoms, new total = 424 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 = 4 29 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) = 11.11 | 11.11 | 11.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1754.2225 0 -1754.2225 -7881.6242 157 0 -1780.9856 0 -1780.9856 -27222.72 Loop time of 1.75892 on 1 procs for 157 steps with 424 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1754.22246202 -1780.98401902 -1780.98563767 Force two-norm initial, final = 4.68593 0.136277 Force max component initial, final = 1.50922 0.0381658 Final line search alpha, max atom move = 1 0.0381658 Iterations, force evaluations = 157 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.745 | 1.745 | 1.745 | 0.0 | 99.21 Neigh | 0.002845 | 0.002845 | 0.002845 | 0.0 | 0.16 Comm | 0.006865 | 0.006865 | 0.006865 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004226 | | | 0.24 Nlocal: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19072 ave 19072 max 19072 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38144 ave 38144 max 38144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38144 Ave neighs/atom = 89.9623 Neighbor list builds = 2 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 : 157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.14 | 11.14 | 11.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157 0 -1780.9856 0 -1780.9856 -27222.72 5056.6015 169 0 -1782.1834 0 -1782.1834 4966.8919 4955.7149 Loop time of 0.0767241 on 1 procs for 12 steps with 424 atoms 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1780.98563767 -1782.18289015 -1782.18341674 Force two-norm initial, final = 165.931 1.15168 Force max component initial, final = 124.588 0.906709 Final line search alpha, max atom move = 0.00037435 0.000339426 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075515 | 0.075515 | 0.075515 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000917 | | | 1.20 Nlocal: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3347 ave 3347 max 3347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19720 ave 19720 max 19720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39440 ave 39440 max 39440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39440 Ave neighs/atom = 93.0189 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 = 4 29 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) = 10.03 | 10.03 | 10.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1782.1834 0 -1782.1834 4966.8919 Loop time of 9.53674e-07 on 1 procs for 0 steps with 424 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: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20162 ave 20162 max 20162 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40324 ave 40324 max 40324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40324 Ave neighs/atom = 95.1038 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) = 10.03 | 10.03 | 10.03 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 -1782.1834 -1782.1834 10.718366 91.753346 5.0391329 4966.8919 4966.8919 290.58883 14498.726 111.36116 2.3383705 1086.0335 Loop time of 9.53674e-07 on 1 procs for 0 steps with 424 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: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20162 ave 20162 max 20162 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40324 ave 40324 max 40324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40324 Ave neighs/atom = 95.1038 Neighbor list builds = 0 Dangerous builds = 0 424 -1782.1834167439 eV 2.33837052897363 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01