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 -32.7583 0) to (23.1616 32.7583 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.91307 4.46666 4.03192 Created 266 atoms create_atoms CPU = 0.000298977 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.91307 4.46666 4.03192 Created 266 atoms create_atoms CPU = 0.000178099 secs 266 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 = 8 21 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 = 524 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 = 8 21 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) = 11.25 | 11.25 | 11.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2109.1301 0 -2109.1301 81554.972 47 0 -2230.7417 0 -2230.7417 -3445.1375 Loop time of 0.497878 on 1 procs for 47 steps with 524 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2109.13007063 -2230.74022376 -2230.74171654 Force two-norm initial, final = 347.795 0.174081 Force max component initial, final = 118.692 0.0611738 Final line search alpha, max atom move = 1 0.0611738 Iterations, force evaluations = 47 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49456 | 0.49456 | 0.49456 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019443 | 0.0019443 | 0.0019443 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00137 | | | 0.28 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28784 ave 28784 max 28784 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57568 ave 57568 max 57568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57568 Ave neighs/atom = 109.863 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.25 | 11.25 | 11.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -2230.7417 0 -2230.7417 -3445.1375 6118.3231 49 0 -2230.7591 0 -2230.7591 132.94704 6105.3355 Loop time of 0.0158288 on 1 procs for 2 steps with 524 atoms 126.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.74171654 -2230.7578301 -2230.75914708 Force two-norm initial, final = 22.231 1.38164 Force max component initial, final = 19.0613 1.35013 Final line search alpha, max atom move = 0.000175763 0.000237303 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015587 | 0.015587 | 0.015587 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001788 | | | 1.13 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28536 ave 28536 max 28536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57072 ave 57072 max 57072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57072 Ave neighs/atom = 108.916 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 = 8 21 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) = 10.12 | 10.12 | 10.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2230.7591 0 -2230.7591 132.94704 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28560 ave 28560 max 28560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57120 ave 57120 max 57120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57120 Ave neighs/atom = 109.008 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) = 10.12 | 10.12 | 10.12 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 -2230.7591 -2230.7591 23.14597 65.516646 4.0260809 132.94704 132.94704 354.06393 107.43841 -62.66123 2.2662322 384.43483 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28560 ave 28560 max 28560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57120 ave 57120 max 57120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57120 Ave neighs/atom = 109.008 Neighbor list builds = 0 Dangerous builds = 0 524 -2230.75914708458 eV 2.26623215616905 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00