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_KimJungLee_2009_FeTiC__SM_531038274471_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.86365 2.86365 2.86365 Created orthogonal box = (0 -33.886 0) to (41.4982 33.886 7.01447) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.74265 4.3564 4.67631 Created 841 atoms create_atoms CPU = 0.000499964 secs 841 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.74265 4.3564 4.67631 Created 841 atoms create_atoms CPU = 0.000356913 secs 841 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 20 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 19 atoms, new total = 1663 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 20 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) = 14.6 | 14.6 | 14.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6963.6682 0 -6963.6682 17872.597 87 0 -7091.9503 0 -7091.9503 -7545.0185 Loop time of 8.3271 on 1 procs for 87 steps with 1663 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6963.66822459 -7091.94436278 -7091.95032772 Force two-norm initial, final = 136.101 0.255864 Force max component initial, final = 20.4425 0.0941647 Final line search alpha, max atom move = 0.634387 0.0597369 Iterations, force evaluations = 87 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3065 | 8.3065 | 8.3065 | 0.0 | 99.75 Neigh | 0.008769 | 0.008769 | 0.008769 | 0.0 | 0.11 Comm | 0.0059276 | 0.0059276 | 0.0059276 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00587 | | | 0.07 Nlocal: 1663 ave 1663 max 1663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6288 ave 6288 max 6288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92594 ave 92594 max 92594 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185188 ave 185188 max 185188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185188 Ave neighs/atom = 111.358 Neighbor list builds = 2 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 : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.61 | 14.61 | 14.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -7091.9503 0 -7091.9503 -7545.0185 19727.583 90 0 -7092.127 0 -7092.127 -1200.825 19653.583 Loop time of 0.318809 on 1 procs for 3 steps with 1663 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 = -7091.95032772 -7092.121837 -7092.1270157 Force two-norm initial, final = 128.716 5.94452 Force max component initial, final = 107.608 5.90595 Final line search alpha, max atom move = 4.96992e-05 0.000293521 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31792 | 0.31792 | 0.31792 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007131 | | | 0.22 Nlocal: 1663 ave 1663 max 1663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6234 ave 6234 max 6234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92585 ave 92585 max 92585 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185170 ave 185170 max 185170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185170 Ave neighs/atom = 111.347 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 20 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) = 13.49 | 13.49 | 13.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7092.127 0 -7092.127 -1200.825 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1663 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: 1663 ave 1663 max 1663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6248 ave 6248 max 6248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92636 ave 92636 max 92636 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185272 ave 185272 max 185272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185272 Ave neighs/atom = 111.408 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) = 13.49 | 13.49 | 13.49 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 -7092.127 -7092.127 41.446469 67.771954 6.9968761 -1200.825 -1200.825 480.85792 -4033.1263 -50.206723 2.2796524 1634.8999 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1663 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: 1663 ave 1663 max 1663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6248 ave 6248 max 6248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92636 ave 92636 max 92636 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185272 ave 185272 max 185272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185272 Ave neighs/atom = 111.408 Neighbor list builds = 0 Dangerous builds = 0 1663 -7092.12701570082 eV 2.27965242334182 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08