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 -35.1523 0) to (12.4272 35.1523 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.57845 3.69994 4.03192 Created 154 atoms create_atoms CPU = 0.000224829 secs 154 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.57845 3.69994 4.03192 Created 154 atoms create_atoms CPU = 9.01222e-05 secs 154 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 = 4 22 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 4 atoms, new total = 304 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 = 4 22 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) = 10.76 | 10.76 | 10.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1252.5346 0 -1252.5346 79535.111 34 0 -1292.7964 0 -1292.7964 11209.877 Loop time of 0.228647 on 1 procs for 34 steps with 304 atoms 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1252.53456244 -1292.7953185 -1292.79642818 Force two-norm initial, final = 99.9622 0.12531 Force max component initial, final = 28.2592 0.0284089 Final line search alpha, max atom move = 1 0.0284089 Iterations, force evaluations = 34 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22653 | 0.22653 | 0.22653 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013337 | 0.0013337 | 0.0013337 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007787 | | | 0.34 Nlocal: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3042 ave 3042 max 3042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16852 ave 16852 max 16852 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33704 ave 33704 max 33704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33704 Ave neighs/atom = 110.868 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.76 | 10.76 | 10.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -1292.7964 0 -1292.7964 11209.877 3522.65 39 0 -1292.8608 0 -1292.8608 2005.4045 3541.4406 Loop time of 0.0291519 on 1 procs for 5 steps with 304 atoms 102.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1292.79642818 -1292.86076552 -1292.86081381 Force two-norm initial, final = 32.4104 0.215959 Force max component initial, final = 27.9214 0.0515451 Final line search alpha, max atom move = 0.0015606 8.04414e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028533 | 0.028533 | 0.028533 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000473 | | | 1.62 Nlocal: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3010 ave 3010 max 3010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16668 ave 16668 max 16668 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33336 ave 33336 max 33336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33336 Ave neighs/atom = 109.658 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 = 4 22 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) = 9.63 | 9.63 | 9.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1292.8608 0 -1292.8608 2005.4045 Loop time of 1.90735e-06 on 1 procs for 0 steps with 304 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: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3010 ave 3010 max 3010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16652 ave 16652 max 16652 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33304 ave 33304 max 33304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33304 Ave neighs/atom = 109.553 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) = 9.63 | 9.63 | 9.63 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 -1292.8608 -1292.8608 12.472615 70.304627 4.0386714 2005.4045 2005.4045 -13.762838 6006.618 23.358473 2.330535 215.23191 Loop time of 1.90735e-06 on 1 procs for 0 steps with 304 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: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3010 ave 3010 max 3010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16652 ave 16652 max 16652 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33304 ave 33304 max 33304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33304 Ave neighs/atom = 109.553 Neighbor list builds = 0 Dangerous builds = 0 304 -1292.86081380706 eV 2.33053497337886 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00