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 -47.3627 0) to (33.488 47.3627 5.10686) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23032 6.05756 5.10686 Created 692 atoms create_atoms CPU = 0.000431061 secs 692 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23032 6.05756 5.10686 Created 692 atoms create_atoms CPU = 0.000285149 secs 692 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 = 10 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 24 atoms, new total = 1360 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 = 10 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) = 14.13 | 14.13 | 14.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5716.4538 0 -5716.4538 -1268.8713 505 0 -5794.9495 0 -5794.9495 -15982.943 Loop time of 35.5868 on 1 procs for 505 steps with 1360 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 = -5716.45384239 -5794.94389556 -5794.94952796 Force two-norm initial, final = 38.1803 0.219609 Force max component initial, final = 8.764 0.0199504 Final line search alpha, max atom move = 1 0.0199504 Iterations, force evaluations = 505 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.438 | 35.438 | 35.438 | 0.0 | 99.58 Neigh | 0.072124 | 0.072124 | 0.072124 | 0.0 | 0.20 Comm | 0.045208 | 0.045208 | 0.045208 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03145 | | | 0.09 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6670 ave 6670 max 6670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76279 ave 76279 max 76279 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152558 ave 152558 max 152558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152558 Ave neighs/atom = 112.175 Neighbor list builds = 15 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 : 505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.13 | 14.13 | 14.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 505 0 -5794.9495 0 -5794.9495 -15982.943 16199.797 532 0 -5804.9712 0 -5804.9712 965.23566 16014.667 Loop time of 1.21778 on 1 procs for 27 steps with 1360 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 = -5794.94952796 -5804.9707751 -5804.97115455 Force two-norm initial, final = 671.568 5.45745 Force max component initial, final = 635.871 4.22784 Final line search alpha, max atom move = 0.0051304 0.0216905 Iterations, force evaluations = 27 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2124 | 1.2124 | 1.2124 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004214 | | | 0.35 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6652 ave 6652 max 6652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76272 ave 76272 max 76272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152544 ave 152544 max 152544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152544 Ave neighs/atom = 112.165 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 = 10 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) = 13.01 | 13.01 | 13.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5804.9712 0 -5804.9712 965.23566 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1360 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: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6746 ave 6746 max 6746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76549 ave 76549 max 76549 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 153098 ave 153098 max 153098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153098 Ave neighs/atom = 112.572 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) = 13.01 | 13.01 | 13.01 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 -5804.9712 -5804.9712 33.975093 94.725449 4.9761172 965.23566 965.23566 330.50007 2153.0645 412.14241 2.37677 1737.5531 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1360 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: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6746 ave 6746 max 6746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76549 ave 76549 max 76549 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 153098 ave 153098 max 153098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153098 Ave neighs/atom = 112.572 Neighbor list builds = 0 Dangerous builds = 0 1360 -5804.97115455211 eV 2.37676999460927 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:37