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 -29.7627 0) to (7.01447 29.7627 4.04981) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.67631 4.95998 4.04981 Created 74 atoms create_atoms CPU = 0.000207901 secs 74 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.67631 4.95998 4.04981 Created 74 atoms create_atoms CPU = 7.82013e-05 secs 74 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 = 3 18 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 5 atoms, new total = 143 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 = 3 18 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) = 10.34 | 10.34 | 10.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -592.98369 0 -592.98369 31970.407 79 0 -609.36343 0 -609.36343 -674.00404 Loop time of 0.710327 on 1 procs for 79 steps with 143 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 = -592.983686538 -609.362879368 -609.363434659 Force two-norm initial, final = 60.9807 0.0767549 Force max component initial, final = 34.0226 0.0254218 Final line search alpha, max atom move = 1 0.0254218 Iterations, force evaluations = 79 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70729 | 0.70729 | 0.70729 | 0.0 | 99.57 Neigh | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.05 Comm | 0.0016911 | 0.0016911 | 0.0016911 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009663 | | | 0.14 Nlocal: 143 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1877 ave 1877 max 1877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7963 ave 7963 max 7963 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15926 ave 15926 max 15926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15926 Ave neighs/atom = 111.371 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.34 | 10.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -609.36343 0 -609.36343 -674.00404 1690.9555 80 0 -609.36394 0 -609.36394 461.59019 1689.8297 Loop time of 0.016387 on 1 procs for 1 steps with 143 atoms 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -609.363434659 -609.363434659 -609.363937925 Force two-norm initial, final = 2.08831 0.236631 Force max component initial, final = 1.73686 0.185175 Final line search alpha, max atom move = 0.00057575 0.000106615 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016237 | 0.016237 | 0.016237 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001123 | | | 0.69 Nlocal: 143 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1981 ave 1981 max 1981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15972 ave 15972 max 15972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15972 Ave neighs/atom = 111.692 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 = 3 18 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) = 9.213 | 9.213 | 9.213 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -609.36394 0 -609.36394 461.59019 Loop time of 9.53674e-07 on 1 procs for 0 steps with 143 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: 143 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1981 ave 1981 max 1981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15972 ave 15972 max 15972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15972 Ave neighs/atom = 111.692 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) = 9.213 | 9.213 | 9.213 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 -609.36394 -609.36394 7.0126037 59.525487 4.0481882 461.59019 461.59019 175.523 1328.9971 -119.74948 2.2670921 126.08537 Loop time of 1.19209e-06 on 1 procs for 0 steps with 143 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: 143 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1981 ave 1981 max 1981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15972 ave 15972 max 15972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15972 Ave neighs/atom = 111.692 Neighbor list builds = 0 Dangerous builds = 0 143 -609.363937924671 eV 2.26709210809622 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00