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 -37.4499 0) to (17.6527 37.4499 4.04981) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.71636 4.59876 4.04981 Created 230 atoms create_atoms CPU = 0.000266075 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.71636 4.59876 4.04981 Created 230 atoms create_atoms CPU = 0.000128984 secs 230 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 = 6 23 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 6 atoms, new total = 454 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 = 6 23 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) = 11.13 | 11.13 | 11.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1874.0332 0 -1874.0332 39342.262 78 0 -1936.6063 0 -1936.6063 1702.6391 Loop time of 1.98101 on 1 procs for 78 steps with 454 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1874.03320445 -1936.60457171 -1936.60627788 Force two-norm initial, final = 110.781 0.141225 Force max component initial, final = 36.1947 0.0328365 Final line search alpha, max atom move = 1 0.0328365 Iterations, force evaluations = 78 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9725 | 1.9725 | 1.9725 | 0.0 | 99.57 Neigh | 0.003341 | 0.003341 | 0.003341 | 0.0 | 0.17 Comm | 0.0032535 | 0.0032535 | 0.0032535 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00191 | | | 0.10 Nlocal: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25356 ave 25356 max 25356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50712 ave 50712 max 50712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50712 Ave neighs/atom = 111.7 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.13 | 11.13 | 11.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -1936.6063 0 -1936.6063 1702.6391 5354.5865 80 0 -1936.6158 0 -1936.6158 1179.5952 5356.1855 Loop time of 0.047339 on 1 procs for 2 steps with 454 atoms 105.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1936.60627788 -1936.61481903 -1936.61583463 Force two-norm initial, final = 9.70196 1.88907 Force max component initial, final = 7.20364 1.80863 Final line search alpha, max atom move = 0.000294804 0.000533193 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047057 | 0.047057 | 0.047057 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001907 | | | 0.40 Nlocal: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25356 ave 25356 max 25356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50712 ave 50712 max 50712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50712 Ave neighs/atom = 111.7 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 = 6 23 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) = 10.01 | 10.01 | 10.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1936.6158 0 -1936.6158 1179.5952 Loop time of 1.19209e-06 on 1 procs for 0 steps with 454 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: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25346 ave 25346 max 25346 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50692 ave 50692 max 50692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50692 Ave neighs/atom = 111.656 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) = 10.01 | 10.01 | 10.01 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 -1936.6158 -1936.6158 17.678419 74.899782 4.0451221 1179.5952 1179.5952 -156.96557 4236.1355 -540.38438 2.2845639 319.02976 Loop time of 9.53674e-07 on 1 procs for 0 steps with 454 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: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25346 ave 25346 max 25346 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50692 ave 50692 max 50692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50692 Ave neighs/atom = 111.656 Neighbor list builds = 0 Dangerous builds = 0 454 -1936.61583463054 eV 2.28456386697581 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02