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 -44.145 0) to (6.24253 44.145 5.09701) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24253 5.88552 5.09701 Created 122 atoms create_atoms CPU = 0.000261068 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24253 5.88552 5.09701 Created 122 atoms create_atoms CPU = 0.000133991 secs 122 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 = 2 28 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 = 236 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 = 2 28 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) = 10.68 | 10.68 | 10.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -973.47981 0 -973.47981 2288.5345 314 0 -993.43572 0 -993.43572 -26222.744 Loop time of 2.12665 on 1 procs for 314 steps with 236 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -973.479808864 -993.434740478 -993.435718885 Force two-norm initial, final = 13.0757 0.0985739 Force max component initial, final = 3.77293 0.0140848 Final line search alpha, max atom move = 1 0.0140848 Iterations, force evaluations = 314 605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1035 | 2.1035 | 2.1035 | 0.0 | 98.91 Neigh | 0.0060215 | 0.0060215 | 0.0060215 | 0.0 | 0.28 Comm | 0.011083 | 0.011083 | 0.011083 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006006 | | | 0.28 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2773 ave 2773 max 2773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11368 ave 11368 max 11368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22736 ave 22736 max 22736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22736 Ave neighs/atom = 96.339 Neighbor list builds = 7 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 : 314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 314 0 -993.43572 0 -993.43572 -26222.744 2809.2317 341 0 -995.06246 0 -995.06246 3706.7427 2752.6149 Loop time of 0.108644 on 1 procs for 27 steps with 236 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -993.435718885 -995.062203677 -995.06246024 Force two-norm initial, final = 123.753 1.79284 Force max component initial, final = 123.563 1.27447 Final line search alpha, max atom move = 0.00822695 0.010485 Iterations, force evaluations = 27 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10643 | 0.10643 | 0.10643 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001694 | | | 1.56 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2753 ave 2753 max 2753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11372 ave 11372 max 11372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22744 ave 22744 max 22744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22744 Ave neighs/atom = 96.3729 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 = 2 28 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) = 9.587 | 9.587 | 9.587 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -995.06246 0 -995.06246 3706.7427 Loop time of 9.53674e-07 on 1 procs for 0 steps with 236 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: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2773 ave 2773 max 2773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11558 ave 11558 max 11558 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23116 ave 23116 max 23116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23116 Ave neighs/atom = 97.9492 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) = 9.587 | 9.587 | 9.587 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 -995.06246 -995.06246 6.277569 88.28997 4.9664102 3706.7427 3706.7427 -745.97873 12519.056 -652.84908 2.3919162 721.92461 Loop time of 1.19209e-06 on 1 procs for 0 steps with 236 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 | | 1.192e-06 | | |100.00 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2773 ave 2773 max 2773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11558 ave 11558 max 11558 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23116 ave 23116 max 23116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23116 Ave neighs/atom = 97.9492 Neighbor list builds = 0 Dangerous builds = 0 236 -995.062460239822 eV 2.39191617612478 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02