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 -32.9036 0) to (23.2644 32.9036 4.04981) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93487 4.48647 4.04981 Created 266 atoms create_atoms CPU = 0.000221014 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93487 4.48647 4.04981 Created 266 atoms create_atoms CPU = 9.98974e-05 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 20 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 20 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) = 11.28 | 11.28 | 11.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2197.372 0 -2197.372 19018.4 42 0 -2236.9696 0 -2236.9696 -4831.0294 Loop time of 1.50389 on 1 procs for 42 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 = -2197.37199682 -2236.96738775 -2236.96956452 Force two-norm initial, final = 83.9328 0.13109 Force max component initial, final = 27.8711 0.0208468 Final line search alpha, max atom move = 1 0.0208468 Iterations, force evaluations = 42 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4993 | 1.4993 | 1.4993 | 0.0 | 99.69 Neigh | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.09 Comm | 0.0019884 | 0.0019884 | 0.0019884 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001243 | | | 0.08 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3516 ave 3516 max 3516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29188 ave 29188 max 29188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58376 ave 58376 max 58376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58376 Ave neighs/atom = 111.405 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.28 | 11.28 | 11.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -2236.9696 0 -2236.9696 -4831.0294 6200.113 45 0 -2237.0313 0 -2237.0313 1978.2622 6175.3195 Loop time of 0.0984919 on 1 procs for 3 steps with 524 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2236.96956452 -2237.0302375 -2237.0312873 Force two-norm initial, final = 43.2242 1.1967 Force max component initial, final = 33.6699 1.13773 Final line search alpha, max atom move = 0.000194323 0.000221088 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098035 | 0.098035 | 0.098035 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003498 | | | 0.36 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3516 ave 3516 max 3516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29176 ave 29176 max 29176 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58352 ave 58352 max 58352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58352 Ave neighs/atom = 111.359 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 = 7 20 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) = 10.15 | 10.15 | 10.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2237.0313 0 -2237.0313 1978.2622 Loop time of 1.90735e-06 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 | | 1.907e-06 | | |100.00 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3516 ave 3516 max 3516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29180 ave 29180 max 29180 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58360 ave 58360 max 58360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58360 Ave neighs/atom = 111.374 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) = 10.15 | 10.15 | 10.15 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 -2237.0313 -2237.0313 23.226495 65.807297 4.0401892 1978.2622 1978.2622 294.70292 5728.0043 -87.920771 2.275874 354.10032 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: 3516 ave 3516 max 3516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29180 ave 29180 max 29180 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58360 ave 58360 max 58360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58360 Ave neighs/atom = 111.374 Neighbor list builds = 0 Dangerous builds = 0 524 -2237.03128729785 eV 2.27587397930271 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01