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 -45.9654 0) to (10.8333 45.9654 5.10686) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0185 5.10686 5.10686 Created 218 atoms create_atoms CPU = 0.00028801 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0185 5.10686 5.10686 Created 218 atoms create_atoms CPU = 0.000146866 secs 218 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 = 4 28 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 = 428 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 = 4 28 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) = 11.35 | 11.35 | 11.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1797.9358 0 -1797.9358 3786.7121 44 0 -1810.2621 0 -1810.2621 -10078.585 Loop time of 0.865263 on 1 procs for 44 steps with 428 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1797.93575304 -1810.26065204 -1810.2621149 Force two-norm initial, final = 22.8514 0.0959446 Force max component initial, final = 9.08295 0.0120167 Final line search alpha, max atom move = 1 0.0120167 Iterations, force evaluations = 44 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86192 | 0.86192 | 0.86192 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002044 | 0.002044 | 0.002044 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0013 | | | 0.15 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28054 ave 28054 max 28054 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56108 ave 56108 max 56108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56108 Ave neighs/atom = 131.093 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.35 | 11.35 | 11.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -1810.2621 0 -1810.2621 -10078.585 5085.9945 47 0 -1810.3147 0 -1810.3147 -2878.0477 5064.2667 Loop time of 0.0550051 on 1 procs for 3 steps with 428 atoms 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1810.2621149 -1810.31301179 -1810.31474564 Force two-norm initial, final = 34.5051 1.40532 Force max component initial, final = 26.8147 1.29538 Final line search alpha, max atom move = 0.000178362 0.000231047 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054504 | 0.054504 | 0.054504 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000386 | | | 0.70 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27228 ave 27228 max 27228 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54456 ave 54456 max 54456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54456 Ave neighs/atom = 127.234 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 = 4 28 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) = 10.23 | 10.23 | 10.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1810.3147 0 -1810.3147 -2878.0477 Loop time of 9.53674e-07 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27424 ave 27424 max 27424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54848 ave 54848 max 54848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54848 Ave neighs/atom = 128.15 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) = 10.23 | 10.23 | 10.23 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 -1810.3147 -1810.3147 10.814383 91.930783 5.0939403 -2878.0477 -2878.0477 409.10327 -8875.377 -167.86939 2.3779176 180.95272 Loop time of 1.90735e-06 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27424 ave 27424 max 27424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54848 ave 54848 max 54848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54848 Ave neighs/atom = 128.15 Neighbor list builds = 0 Dangerous builds = 0 428 -1810.3147456429 eV 2.37791758078619 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01