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 -39.4849 0) to (8.05908 39.4849 8.82828) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.83545 5.26417 5.88552 Created 242 atoms create_atoms CPU = 0.000249147 secs 242 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.83545 5.26417 5.88552 Created 242 atoms create_atoms CPU = 0.000114918 secs 242 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 = 3 25 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 12 atoms, new total = 472 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 = 3 25 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) = 11.12 | 11.12 | 11.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1928.2948 0 -1928.2948 14873.614 138 0 -1979.1106 0 -1979.1106 -19707.145 Loop time of 1.77565 on 1 procs for 138 steps with 472 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1928.29481722 -1979.10897169 -1979.11058847 Force two-norm initial, final = 75.7764 0.17539 Force max component initial, final = 22.7857 0.0486342 Final line search alpha, max atom move = 1 0.0486342 Iterations, force evaluations = 138 255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7648 | 1.7648 | 1.7648 | 0.0 | 99.39 Neigh | 0.0018079 | 0.0018079 | 0.0018079 | 0.0 | 0.10 Comm | 0.0051367 | 0.0051367 | 0.0051367 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003882 | | | 0.22 Nlocal: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3043 ave 3043 max 3043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20748 ave 20748 max 20748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41496 ave 41496 max 41496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41496 Ave neighs/atom = 87.9153 Neighbor list builds = 1 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 : 138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.16 | 11.16 | 11.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138 0 -1979.1106 0 -1979.1106 -19707.145 5618.5176 144 0 -1979.3724 0 -1979.3724 -5474.7034 5569.1756 Loop time of 0.0641689 on 1 procs for 6 steps with 472 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 = -1979.11058847 -1979.37231803 -1979.37236642 Force two-norm initial, final = 83.1398 0.488068 Force max component initial, final = 61.3801 0.233785 Final line search alpha, max atom move = 0.00257431 0.000601834 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063366 | 0.063366 | 0.063366 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006275 | | | 0.98 Nlocal: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3105 ave 3105 max 3105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21718 ave 21718 max 21718 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43436 ave 43436 max 43436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43436 Ave neighs/atom = 92.0254 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 = 3 25 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) = 10.03 | 10.03 | 10.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1979.3724 0 -1979.3724 -5474.7034 Loop time of 1.90735e-06 on 1 procs for 0 steps with 472 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: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3128 ave 3128 max 3128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21748 ave 21748 max 21748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43496 ave 43496 max 43496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43496 Ave neighs/atom = 92.1525 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) = 10.03 | 10.03 | 10.03 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 -1979.3724 -1979.3724 8.0206819 78.969711 8.7926356 -5474.7034 -5474.7034 50.739847 -16407.865 -66.985266 2.3035876 2191.7882 Loop time of 9.53674e-07 on 1 procs for 0 steps with 472 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: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3128 ave 3128 max 3128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21748 ave 21748 max 21748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43496 ave 43496 max 43496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43496 Ave neighs/atom = 92.1525 Neighbor list builds = 0 Dangerous builds = 0 472 -1979.37236642023 eV 2.30358756275096 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01