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_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.047 4.047 4.047 Created orthogonal box = (0 -41.2755 0) to (20.6357 41.2755 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.76209 4.76209 4.047 Created 210 atoms create_atoms CPU = 0.000230789 secs 210 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.76209 4.76209 4.047 Created 210 atoms create_atoms CPU = 6.69956e-05 secs 210 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 6 24 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 8 atoms, new total = 412 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 6 24 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) = 10.85 | 10.85 | 10.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1369.2652 0 -1369.2652 4102.2877 32 0 -1379.2574 0 -1379.2574 -833.22932 Loop time of 0.407283 on 1 procs for 32 steps with 412 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1369.26522752 -1379.25610308 -1379.25736958 Force two-norm initial, final = 17.1247 0.0902537 Force max component initial, final = 4.63373 0.0122296 Final line search alpha, max atom move = 1 0.0122296 Iterations, force evaluations = 32 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40415 | 0.40415 | 0.40415 | 0.0 | 99.23 Neigh | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.24 Comm | 0.0013525 | 0.0013525 | 0.0013525 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008211 | | | 0.20 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3653 ave 3653 max 3653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17536 ave 17536 max 17536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35072 ave 35072 max 35072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35072 Ave neighs/atom = 85.1262 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.85 | 10.85 | 10.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -1379.2574 0 -1379.2574 -833.22932 6894.0653 37 0 -1379.2848 0 -1379.2848 873.1575 6878.7735 Loop time of 0.0431421 on 1 procs for 5 steps with 412 atoms 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1379.25736958 -1379.28472478 -1379.28480465 Force two-norm initial, final = 15.3013 0.122282 Force max component initial, final = 15.2291 0.0167948 Final line search alpha, max atom move = 0.000928347 1.55914e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042553 | 0.042553 | 0.042553 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004492 | | | 1.04 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3653 ave 3653 max 3653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17504 ave 17504 max 17504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35008 ave 35008 max 35008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35008 Ave neighs/atom = 84.9709 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 6 24 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) = 9.721 | 9.721 | 9.721 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1379.2848 0 -1379.2848 873.1575 Loop time of 1.19209e-06 on 1 procs for 0 steps with 412 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: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3653 ave 3653 max 3653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17504 ave 17504 max 17504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35008 ave 35008 max 35008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35008 Ave neighs/atom = 84.9709 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) = 9.721 | 9.721 | 9.721 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 -1379.2848 -1379.2848 20.666805 82.551013 4.0319512 873.1575 873.1575 -0.50151987 2617.3139 2.66014 2.4735161 463.97771 Loop time of 9.53674e-07 on 1 procs for 0 steps with 412 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: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3653 ave 3653 max 3653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17504 ave 17504 max 17504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35008 ave 35008 max 35008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35008 Ave neighs/atom = 84.9709 Neighbor list builds = 0 Dangerous builds = 0 412 -1379.28480465494 eV 2.47351609466055 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00