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 (3.60413 36.0449 3.60413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.60413 3.60413 3.60413 Created 42 atoms create_atoms CPU = 0.000175953 secs 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.60413 3.60413 3.60413 Created 42 atoms create_atoms CPU = 2.09808e-05 secs 42 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 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 0 atoms, new total = 84 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 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) = 10.19 | 10.19 | 10.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -210.61133 0 -210.61133 837943.23 23 0 -349.70392 0 -349.70392 84143.041 Loop time of 0.0679929 on 1 procs for 23 steps with 84 atoms 103.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -210.61132742 -349.703628165 -349.703919235 Force two-norm initial, final = 138.803 0.057683 Force max component initial, final = 36.5071 0.0146422 Final line search alpha, max atom move = 1 0.0146422 Iterations, force evaluations = 23 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067223 | 0.067223 | 0.067223 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002732 | | | 0.40 Nlocal: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3940 ave 3940 max 3940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7880 ave 7880 max 7880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7880 Ave neighs/atom = 93.8095 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.19 | 10.19 | 10.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -349.70392 0 -349.70392 84143.041 936.42776 56 0 -351.47557 0 -351.47557 -23521.881 996.39274 Loop time of 0.05582 on 1 procs for 33 steps with 84 atoms 107.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -349.703919235 -351.475476727 -351.475570809 Force two-norm initial, final = 82.0947 0.0296187 Force max component initial, final = 58.0497 0.00610902 Final line search alpha, max atom move = 1 0.00610902 Iterations, force evaluations = 33 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054157 | 0.054157 | 0.054157 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001265 | | | 2.27 Nlocal: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7224 ave 7224 max 7224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7224 Ave neighs/atom = 86 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 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) = 9.063 | 9.063 | 9.063 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -351.47557 0 -351.47557 -23521.881 Loop time of 9.53674e-07 on 1 procs for 0 steps with 84 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: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1716 ave 1716 max 1716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7224 ave 7224 max 7224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7224 Ave neighs/atom = 86 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) = 9.063 | 9.063 | 9.063 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 -351.47557 -351.47557 3.7177349 72.089781 3.7177349 -23521.881 -23521.881 -2.16359 -70561.317 -2.1635901 2.5271734 0.0010715683 Loop time of 9.53674e-07 on 1 procs for 0 steps with 84 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: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1716 ave 1716 max 1716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7224 ave 7224 max 7224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7224 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 84 -351.475570809096 eV 2.52717341691936 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00