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 -35.4242 0) to (11.8071 35.4242 2.86365) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.47268 3.47268 2.86365 Created 103 atoms create_atoms CPU = 0.000205994 secs 103 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.47268 3.47268 2.86365 Created 103 atoms create_atoms CPU = 3.8147e-05 secs 103 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 = 4 21 1 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 4 atoms, new total = 202 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 = 4 21 1 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) = 10.44 | 10.44 | 10.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -846.73495 0 -846.73495 15541.926 71 0 -862.0261 0 -862.0261 -8199.6102 Loop time of 0.952417 on 1 procs for 71 steps with 202 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -846.73495495 -862.025242547 -862.026095403 Force two-norm initial, final = 46.5721 0.0905494 Force max component initial, final = 19.3902 0.0206322 Final line search alpha, max atom move = 1 0.0206322 Iterations, force evaluations = 71 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94804 | 0.94804 | 0.94804 | 0.0 | 99.54 Neigh | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.06 Comm | 0.0026026 | 0.0026026 | 0.0026026 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001206 | | | 0.13 Nlocal: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2820 ave 2820 max 2820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11238 ave 11238 max 11238 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22476 ave 22476 max 22476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22476 Ave neighs/atom = 111.267 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -862.0261 0 -862.0261 -8199.6102 2395.4834 79 0 -862.10391 0 -862.10391 1981.5443 2381.0197 Loop time of 0.054785 on 1 procs for 8 steps with 202 atoms 109.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -862.026095403 -862.103631646 -862.103911195 Force two-norm initial, final = 24.7118 0.696939 Force max component initial, final = 22.8435 0.607649 Final line search alpha, max atom move = 0.00104442 0.000634639 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054259 | 0.054259 | 0.054259 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003903 | | | 0.71 Nlocal: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2647 ave 2647 max 2647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11231 ave 11231 max 11231 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 111.198 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 = 4 21 1 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) = 9.318 | 9.318 | 9.318 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -862.10391 0 -862.10391 1981.5443 Loop time of 1.19209e-06 on 1 procs for 0 steps with 202 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: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2641 ave 2641 max 2641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11235 ave 11235 max 11235 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 111.238 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) = 9.318 | 9.318 | 9.318 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 -862.10391 -862.10391 11.822775 70.848411 2.8425849 1981.5443 1981.5443 409.42614 5334.5662 200.64045 2.3523765 168.84492 Loop time of 9.53674e-07 on 1 procs for 0 steps with 202 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: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2641 ave 2641 max 2641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11235 ave 11235 max 11235 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 111.238 Neighbor list builds = 0 Dangerous builds = 0 202 -862.103911194532 eV 2.35237647836704 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01