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 -56.8712 0) to (34.8242 56.8712 8.84535) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6168 5.50332 5.8969 Created 1491 atoms create_atoms CPU = 0.000751019 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6168 5.50332 5.8969 Created 1491 atoms create_atoms CPU = 0.000607967 secs 1491 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 = 11 34 3 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 30 atoms, new total = 2952 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 = 11 34 3 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) = 19.03 | 19.03 | 19.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12432.199 0 -12432.199 1939.5835 63 0 -12497.959 0 -12497.959 -9936.047 Loop time of 6.75005 on 1 procs for 63 steps with 2952 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12432.1992928 -12497.9480914 -12497.9585131 Force two-norm initial, final = 54.1415 0.324124 Force max component initial, final = 9.07152 0.0328781 Final line search alpha, max atom move = 1 0.0328781 Iterations, force evaluations = 63 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7174 | 6.7174 | 6.7174 | 0.0 | 99.52 Neigh | 0.019125 | 0.019125 | 0.019125 | 0.0 | 0.28 Comm | 0.0063682 | 0.0063682 | 0.0063682 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007175 | | | 0.11 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8893 ave 8893 max 8893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184437 ave 184437 max 184437 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368874 ave 368874 max 368874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368874 Ave neighs/atom = 124.957 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 19.03 | 19.03 | 19.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -12497.959 0 -12497.959 -9936.047 35036.323 66 0 -12498.251 0 -12498.251 -3503.4627 34902.956 Loop time of 0.348178 on 1 procs for 3 steps with 2952 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 = -12497.9585131 -12498.2429117 -12498.2509654 Force two-norm initial, final = 214.162 14.1046 Force max component initial, final = 175.026 14.0997 Final line search alpha, max atom move = 3.3358e-05 0.000470336 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3467 | 0.3467 | 0.3467 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001197 | | | 0.34 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8913 ave 8913 max 8913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183135 ave 183135 max 183135 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366270 ave 366270 max 366270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366270 Ave neighs/atom = 124.075 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 = 11 34 3 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) = 17.91 | 17.91 | 17.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12498.251 0 -12498.251 -3503.4627 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8940 ave 8940 max 8940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184665 ave 184665 max 184665 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 369330 ave 369330 max 369330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369330 Ave neighs/atom = 125.112 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) = 17.91 | 17.91 | 17.91 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 -12498.251 -12498.251 34.779807 113.7425 8.822919 -3503.4627 -3503.4627 646.40315 -11161.689 4.897631 2.3307783 1159.0333 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8940 ave 8940 max 8940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184665 ave 184665 max 184665 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 369330 ave 369330 max 369330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369330 Ave neighs/atom = 125.112 Neighbor list builds = 0 Dangerous builds = 0 2952 -12498.2509654248 eV 2.33077833389574 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07