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_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.64731 3.64731 3.64731 Created orthogonal box = (0 -59.7126 0) to (42.2206 59.7126 5.15807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.30159 5.79266 5.15807 Created 1080 atoms create_atoms CPU = 0.000794888 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.30159 5.79266 5.15807 Created 1080 atoms create_atoms CPU = 0.000664949 secs 1080 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 45 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2144 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 45 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.077 | 5.077 | 5.077 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8766.1356 0 -8766.1356 19053.738 31 0 -8876.4373 0 -8876.4373 3589.2042 Loop time of 2.31483 on 1 procs for 31 steps with 2144 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8766.13564855 -8876.42949367 -8876.43727343 Force two-norm initial, final = 88.0426 0.318422 Force max component initial, final = 12.0562 0.0300336 Final line search alpha, max atom move = 1 0.0300336 Iterations, force evaluations = 31 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.309 | 2.309 | 2.309 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030746 | 0.0030746 | 0.0030746 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002768 | | | 0.12 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7311 ave 7311 max 7311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115392 ave 115392 max 115392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115392 Ave neighs/atom = 53.8209 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.078 | 5.078 | 5.078 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -8876.4373 0 -8876.4373 3589.2042 26008.087 33 0 -8876.4809 0 -8876.4809 1124.074 26047.424 Loop time of 0.149858 on 1 procs for 2 steps with 2144 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8876.43727343 -8876.47862933 -8876.48086515 Force two-norm initial, final = 69.6876 2.84218 Force max component initial, final = 64.648 2.36977 Final line search alpha, max atom move = 9.67052e-05 0.000229169 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1492 | 0.1492 | 0.1492 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004883 | | | 0.33 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7383 ave 7383 max 7383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115424 ave 115424 max 115424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115424 Ave neighs/atom = 53.8358 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 45 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional, half/full from (1) attributes: half, newton on pair build: halffull/newton 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) = 4.709 | 4.709 | 4.709 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8876.4809 0 -8876.4809 1124.074 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7376 ave 7376 max 7376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115424 ave 115424 max 115424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115424 Ave neighs/atom = 53.8358 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) = 4.709 | 4.709 | 4.709 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 -8876.4809 -8876.4809 42.275787 119.42528 5.1591339 1124.074 1124.074 -94.608284 3612.6249 -145.79462 2.4099158 570.7124 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7376 ave 7376 max 7376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57712 ave 57712 max 57712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115424 ave 115424 max 115424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115424 Ave neighs/atom = 53.8358 Neighbor list builds = 0 Dangerous builds = 0 2144 -8876.48086514689 eV 2.40991578025149 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02