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 -36.5134 0) to (25.8169 36.5134 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.40776 4.89776 4.03192 Created 330 atoms create_atoms CPU = 0.000257015 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.40776 4.89776 4.03192 Created 330 atoms create_atoms CPU = 0.000142097 secs 330 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 8 atoms, new total = 652 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) = 11.58 | 11.58 | 11.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2667.0054 0 -2667.0054 66192.846 54 0 -2773.884 0 -2773.884 -1578.4227 Loop time of 0.737518 on 1 procs for 54 steps with 652 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2667.00541782 -2773.88174378 -2773.88400236 Force two-norm initial, final = 278.842 0.196848 Force max component initial, final = 96.8894 0.0476733 Final line search alpha, max atom move = 1 0.0476733 Iterations, force evaluations = 54 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73306 | 0.73306 | 0.73306 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026538 | 0.0026538 | 0.0026538 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001804 | | | 0.24 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3992 ave 3992 max 3992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71804 ave 71804 max 71804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71804 Ave neighs/atom = 110.129 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.58 | 11.58 | 11.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -2773.884 0 -2773.884 -1578.4227 7601.4849 55 0 -2773.8846 0 -2773.8846 -1053.5403 7599.1116 Loop time of 0.0225699 on 1 procs for 1 steps with 652 atoms 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2773.88400236 -2773.88400236 -2773.88455525 Force two-norm initial, final = 4.15632 1.5005 Force max component initial, final = 4.06828 1.45652 Final line search alpha, max atom move = 0.000245804 0.000358019 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022294 | 0.022294 | 0.022294 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000205 | | | 0.91 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3956 ave 3956 max 3956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35634 ave 35634 max 35634 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71268 ave 71268 max 71268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71268 Ave neighs/atom = 109.307 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 = 8 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) = 10.45 | 10.45 | 10.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2773.8846 0 -2773.8846 -1053.5403 Loop time of 9.53674e-07 on 1 procs for 0 steps with 652 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3956 ave 3956 max 3956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35634 ave 35634 max 35634 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71268 ave 71268 max 71268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71268 Ave neighs/atom = 109.307 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) = 10.45 | 10.45 | 10.45 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 -2773.8846 -2773.8846 25.810186 73.026876 4.031707 -1053.5403 -1053.5403 -63.500351 -3404.1937 307.07304 2.2745889 483.19696 Loop time of 2.14577e-06 on 1 procs for 0 steps with 652 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3956 ave 3956 max 3956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35634 ave 35634 max 35634 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71268 ave 71268 max 71268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71268 Ave neighs/atom = 109.307 Neighbor list builds = 0 Dangerous builds = 0 652 -2773.88455525309 eV 2.27458891758903 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00