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 -38.5596 0) to (27.2632 38.5596 5.10686) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.21792 6.08779 5.10686 Created 458 atoms create_atoms CPU = 0.000453949 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.21792 6.08779 5.10686 Created 458 atoms create_atoms CPU = 0.00030303 secs 458 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 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 12 atoms, new total = 904 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 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) = 12.89 | 12.89 | 12.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3783.9296 0 -3783.9296 9443.1077 588 0 -3850.349 0 -3850.349 -10266.1 Loop time of 28.1885 on 1 procs for 588 steps with 904 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 = -3783.92961651 -3850.34550511 -3850.34903735 Force two-norm initial, final = 46.3388 0.176988 Force max component initial, final = 13.6228 0.0307846 Final line search alpha, max atom move = 1 0.0307846 Iterations, force evaluations = 588 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.066 | 28.066 | 28.066 | 0.0 | 99.56 Neigh | 0.056551 | 0.056551 | 0.056551 | 0.0 | 0.20 Comm | 0.039908 | 0.039908 | 0.039908 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02622 | | | 0.09 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4903 ave 4903 max 4903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50815 ave 50815 max 50815 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101630 ave 101630 max 101630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101630 Ave neighs/atom = 112.423 Neighbor list builds = 18 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 : 588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.89 | 12.89 | 12.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 588 0 -3850.349 0 -3850.349 -10266.1 10737.262 613 0 -3856.5161 0 -3856.5161 1955.3303 10646.169 Loop time of 0.865179 on 1 procs for 25 steps with 904 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 = -3850.34903735 -3856.51476536 -3856.51610216 Force two-norm initial, final = 418.923 1.07319 Force max component initial, final = 381.607 0.318697 Final line search alpha, max atom move = 0.000204326 6.5118e-05 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86118 | 0.86118 | 0.86118 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003185 | | | 0.37 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50784 ave 50784 max 50784 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101568 ave 101568 max 101568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101568 Ave neighs/atom = 112.354 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 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) = 11.76 | 11.76 | 11.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3856.5161 0 -3856.5161 1955.3303 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5010 ave 5010 max 5010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50928 ave 50928 max 50928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101856 ave 101856 max 101856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101856 Ave neighs/atom = 112.673 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) = 11.76 | 11.76 | 11.76 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 -3856.5161 -3856.5161 27.700316 77.119185 4.9836346 1955.3303 1955.3303 -48.730751 5936.472 -21.750302 2.345463 1660.1594 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5010 ave 5010 max 5010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50928 ave 50928 max 50928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101856 ave 101856 max 101856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101856 Ave neighs/atom = 112.673 Neighbor list builds = 0 Dangerous builds = 0 904 -3856.51610216357 eV 2.34546303152807 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:29