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 -36.4035 0) to (25.7386 36.4035 5.09701) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.54211 5.70979 5.09701 Created 410 atoms create_atoms CPU = 0.000234127 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.54211 5.70979 5.09701 Created 410 atoms create_atoms CPU = 0.000118017 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 = 8 23 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 = 808 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 = 8 23 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) = 11.8 | 11.8 | 11.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3311.1654 0 -3311.1654 22327.432 284 0 -3392.9389 0 -3392.9389 -10083.267 Loop time of 5.92145 on 1 procs for 284 steps with 808 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 = -3311.16543876 -3392.93551033 -3392.93885472 Force two-norm initial, final = 67.4824 0.219079 Force max component initial, final = 16.7177 0.0465266 Final line search alpha, max atom move = 1 0.0465266 Iterations, force evaluations = 284 535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8796 | 5.8796 | 5.8796 | 0.0 | 99.29 Neigh | 0.013848 | 0.013848 | 0.013848 | 0.0 | 0.23 Comm | 0.016194 | 0.016194 | 0.016194 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0118 | | | 0.20 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38772 ave 38772 max 38772 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77544 ave 77544 max 77544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77544 Ave neighs/atom = 95.9703 Neighbor list builds = 5 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 : 284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.9 | 11.9 | 11.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 284 0 -3392.9389 0 -3392.9389 -10083.267 9551.5538 306 0 -3396.1525 0 -3396.1525 -3876.6789 9503.9217 Loop time of 0.273174 on 1 procs for 22 steps with 808 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3392.93885472 -3396.15219541 -3396.15246453 Force two-norm initial, final = 269.484 1.23234 Force max component initial, final = 239.32 0.434033 Final line search alpha, max atom move = 0.000437829 0.000190032 Iterations, force evaluations = 22 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27003 | 0.27003 | 0.27003 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002476 | | | 0.91 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38952 ave 38952 max 38952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77904 ave 77904 max 77904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77904 Ave neighs/atom = 96.4158 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 23 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) = 10.78 | 10.78 | 10.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3396.1525 0 -3396.1525 -3876.6789 Loop time of 9.53674e-07 on 1 procs for 0 steps with 808 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: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4319 ave 4319 max 4319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39192 ave 39192 max 39192 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78384 ave 78384 max 78384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78384 Ave neighs/atom = 97.0099 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) = 10.78 | 10.78 | 10.78 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 -3396.1525 -3396.1525 26.103669 72.807039 5.0006669 -3876.6789 -3876.6789 -31.326144 -11526.924 -71.786591 2.3353603 2691.7888 Loop time of 1.90735e-06 on 1 procs for 0 steps with 808 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: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4319 ave 4319 max 4319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39192 ave 39192 max 39192 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78384 ave 78384 max 78384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78384 Ave neighs/atom = 97.0099 Neighbor list builds = 0 Dangerous builds = 0 808 -3396.1524645274 eV 2.3353602988037 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06