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 = 3.6111 3.6111 3.6111 Created orthogonal box = (0 -41.492 0) to (29.3367 41.492 5.10686) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.44496 5.6575 5.10686 Created 532 atoms create_atoms CPU = 0.000401974 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.44496 5.6575 5.10686 Created 532 atoms create_atoms CPU = 0.000317097 secs 532 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 = 9 25 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 24 atoms, new total = 1040 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 = 9 25 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) = 13.27 | 13.27 | 13.27 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4364.7928 0 -4364.7928 -1279.8658 61 0 -4393.8796 0 -4393.8796 -17687.387 Loop time of 2.6009 on 1 procs for 61 steps with 1040 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 = -4364.79278041 -4393.87558016 -4393.87963196 Force two-norm initial, final = 31.1279 0.194385 Force max component initial, final = 9.20304 0.0394342 Final line search alpha, max atom move = 1 0.0394342 Iterations, force evaluations = 61 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5895 | 2.5895 | 2.5895 | 0.0 | 99.56 Neigh | 0.003912 | 0.003912 | 0.003912 | 0.0 | 0.15 Comm | 0.0044158 | 0.0044158 | 0.0044158 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003116 | | | 0.12 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5155 ave 5155 max 5155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63120 ave 63120 max 63120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126240 ave 126240 max 126240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126240 Ave neighs/atom = 121.385 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.27 | 13.27 | 13.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -4393.8796 0 -4393.8796 -17687.387 12432.536 77 0 -4395.012 0 -4395.012 -611.30238 12304.106 Loop time of 0.319917 on 1 procs for 16 steps with 1040 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 = -4393.87963196 -4395.00965193 -4395.01202566 Force two-norm initial, final = 191.958 0.680508 Force max component initial, final = 172.843 0.117197 Final line search alpha, max atom move = 0.000287369 3.36787e-05 Iterations, force evaluations = 16 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31781 | 0.31781 | 0.31781 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001628 | | | 0.51 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5141 ave 5141 max 5141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63396 ave 63396 max 63396 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126792 ave 126792 max 126792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126792 Ave neighs/atom = 121.915 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 = 9 25 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) = 12.14 | 12.14 | 12.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4395.012 0 -4395.012 -611.30238 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1040 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: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5190 ave 5190 max 5190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64600 ave 64600 max 64600 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129200 ave 129200 max 129200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129200 Ave neighs/atom = 124.231 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) = 12.14 | 12.14 | 12.14 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 -4395.012 -4395.012 28.874334 82.983949 5.135042 -611.30238 -611.30238 4.4911822 -1823.0534 -15.344944 2.323266 840.84026 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1040 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: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5190 ave 5190 max 5190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64600 ave 64600 max 64600 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129200 ave 129200 max 129200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129200 Ave neighs/atom = 124.231 Neighbor list builds = 0 Dangerous builds = 0 1040 -4395.01202566235 eV 2.32326602490778 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03