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 -42.1938 0) to (34.4487 42.1938 6.98349) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2471 4.0457 4.65566 Created 878 atoms create_atoms CPU = 0.000452042 secs 878 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2471 4.0457 4.65566 Created 878 atoms create_atoms CPU = 0.000341892 secs 878 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 = 11 26 3 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 24 atoms, new total = 1732 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 = 11 26 3 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) = 14.64 | 14.64 | 14.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7145.5621 0 -7145.5621 41829.882 78 0 -7370.1465 0 -7370.1465 -10439.891 Loop time of 2.47228 on 1 procs for 78 steps with 1732 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7145.56205297 -7370.14044582 -7370.14646274 Force two-norm initial, final = 438.993 0.358986 Force max component initial, final = 120.41 0.0782842 Final line search alpha, max atom move = 1 0.0782842 Iterations, force evaluations = 78 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4618 | 2.4618 | 2.4618 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052249 | 0.0052249 | 0.0052249 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005243 | | | 0.21 Nlocal: 1732 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6046 ave 6046 max 6046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95034 ave 95034 max 95034 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190068 ave 190068 max 190068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190068 Ave neighs/atom = 109.739 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.64 | 14.64 | 14.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -7370.1465 0 -7370.1465 -10439.891 20301.313 82 0 -7370.5323 0 -7370.5323 -990.05305 20185.548 Loop time of 0.0749021 on 1 procs for 4 steps with 1732 atoms 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7370.14646274 -7370.52574199 -7370.5322941 Force two-norm initial, final = 189.481 8.34435 Force max component initial, final = 148.2 8.32992 Final line search alpha, max atom move = 4.70796e-05 0.000392169 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074092 | 0.074092 | 0.074092 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006294 | | | 0.84 Nlocal: 1732 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6043 ave 6043 max 6043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94164 ave 94164 max 94164 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188328 ave 188328 max 188328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188328 Ave neighs/atom = 108.734 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 = 11 26 3 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) = 13.51 | 13.51 | 13.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7370.5323 0 -7370.5323 -990.05305 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1732 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: 1732 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6052 ave 6052 max 6052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94350 ave 94350 max 94350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188700 ave 188700 max 188700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188700 Ave neighs/atom = 108.949 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) = 13.51 | 13.51 | 13.51 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 -7370.5323 -7370.5323 34.324227 84.387533 6.9688557 -990.05305 -990.05305 -18.478659 -3611.4614 659.7809 2.2874337 1293.6951 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1732 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: 1732 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6052 ave 6052 max 6052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94350 ave 94350 max 94350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188700 ave 188700 max 188700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188700 Ave neighs/atom = 108.949 Neighbor list builds = 0 Dangerous builds = 0 1732 -7370.53229409582 eV 2.28743367699587 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02