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 -36.0449 0) to (18.0206 36.0449 3.60413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.04578 5.04578 3.60413 Created 202 atoms create_atoms CPU = 0.000216007 secs 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.04578 5.04578 3.60413 Created 202 atoms create_atoms CPU = 7.9155e-05 secs 202 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 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 8 atoms, new total = 396 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 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) = 10.83 | 10.83 | 10.83 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1619.2946 0 -1619.2946 24258.213 51 0 -1648.1724 0 -1648.1724 -11553.782 Loop time of 0.647028 on 1 procs for 51 steps with 396 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1619.29461862 -1648.17113189 -1648.17244463 Force two-norm initial, final = 89.5846 0.15175 Force max component initial, final = 32.0306 0.0299627 Final line search alpha, max atom move = 1 0.0299627 Iterations, force evaluations = 51 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6436 | 0.6436 | 0.6436 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021837 | 0.0021837 | 0.0021837 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001242 | | | 0.19 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17006 ave 17006 max 17006 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34012 ave 34012 max 34012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34012 Ave neighs/atom = 85.8889 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.83 | 10.83 | 10.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -1648.1724 0 -1648.1724 -11553.782 4682.1388 391 0 -1661.8397 0 -1661.8397 -30854.366 4731.7353 Loop time of 2.36088 on 1 procs for 340 steps with 396 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 = -1648.17244463 -1661.83821459 -1661.83967627 Force two-norm initial, final = 114.45 2.80844 Force max component initial, final = 81.7045 1.4473 Final line search alpha, max atom move = 0.000342565 0.000495796 Iterations, force evaluations = 340 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3237 | 2.3237 | 2.3237 | 0.0 | 98.43 Neigh | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.05 Comm | 0.0080965 | 0.0080965 | 0.0080965 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02776 | | | 1.18 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18650 ave 18650 max 18650 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37300 ave 37300 max 37300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37300 Ave neighs/atom = 94.1919 Neighbor list builds = 1 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 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) = 9.739 | 9.739 | 9.739 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1661.8397 0 -1661.8397 -30854.366 Loop time of 9.53674e-07 on 1 procs for 0 steps with 396 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: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2920 ave 2920 max 2920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18822 ave 18822 max 18822 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37644 ave 37644 max 37644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37644 Ave neighs/atom = 95.0606 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) = 9.739 | 9.739 | 9.739 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 -1661.8397 -1661.8397 17.021361 72.089781 3.856137 -30854.366 -30854.366 462.88565 -92679.526 -346.45903 2.351178 402.33679 Loop time of 9.53674e-07 on 1 procs for 0 steps with 396 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: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2920 ave 2920 max 2920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18822 ave 18822 max 18822 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37644 ave 37644 max 37644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37644 Ave neighs/atom = 95.0606 Neighbor list builds = 0 Dangerous builds = 0 396 -1661.83967627427 eV 2.35117801325879 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03