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 -40.7232 0) to (28.7937 40.7232 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.51665 3.59298 4.03192 Created 410 atoms create_atoms CPU = 0.000262976 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.51665 3.59298 4.03192 Created 410 atoms create_atoms CPU = 0.00012517 secs 410 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 = 9 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 8 atoms, new total = 812 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 = 9 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) = 11.98 | 11.98 | 11.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3386.5094 0 -3386.5094 44632.36 17 0 -3456.7167 0 -3456.7167 1203.0048 Loop time of 0.164548 on 1 procs for 17 steps with 812 atoms 103.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3386.50941965 -3456.71499363 -3456.7166622 Force two-norm initial, final = 141.356 0.17482 Force max component initial, final = 37.5854 0.0393538 Final line search alpha, max atom move = 1 0.0393538 Iterations, force evaluations = 17 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16327 | 0.16327 | 0.16327 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005195 | | | 0.32 Nlocal: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5389 ave 5389 max 5389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44856 ave 44856 max 44856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89712 ave 89712 max 89712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89712 Ave neighs/atom = 110.483 Neighbor list builds = 0 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.98 | 11.98 | 11.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -3456.7167 0 -3456.7167 1203.0048 9455.4292 19 0 -3456.7306 0 -3456.7306 14.836682 9462.0215 Loop time of 0.0367219 on 1 procs for 2 steps with 812 atoms 108.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3456.7166622 -3456.72963799 -3456.73060282 Force two-norm initial, final = 21.3041 0.368411 Force max component initial, final = 20.773 0.247005 Final line search alpha, max atom move = 0.000234894 5.80201e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036208 | 0.036208 | 0.036208 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003893 | | | 1.06 Nlocal: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5389 ave 5389 max 5389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44516 ave 44516 max 44516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89032 ave 89032 max 89032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89032 Ave neighs/atom = 109.645 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) = 10.86 | 10.86 | 10.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3456.7306 0 -3456.7306 14.836682 Loop time of 9.53674e-07 on 1 procs for 0 steps with 812 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: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5359 ave 5359 max 5359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44508 ave 44508 max 44508 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89016 ave 89016 max 89016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89016 Ave neighs/atom = 109.626 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) = 10.86 | 10.86 | 10.86 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 -3456.7306 -3456.7306 28.828687 81.446491 4.0298296 14.836682 14.836682 41.875554 -27.94172 30.576212 2.3162702 483.2287 Loop time of 1.90735e-06 on 1 procs for 0 steps with 812 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: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5359 ave 5359 max 5359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44508 ave 44508 max 44508 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89016 ave 89016 max 89016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89016 Ave neighs/atom = 109.626 Neighbor list builds = 0 Dangerous builds = 0 812 -3456.73060281955 eV 2.31627021192294 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00