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 -59.8942 0) to (48.9001 59.8942 9.91308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.02878 5.74289 6.60872 Created 1759 atoms create_atoms CPU = 0.000483036 secs 1759 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.02878 5.74289 6.60872 Created 1759 atoms create_atoms CPU = 0.000371933 secs 1759 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 = 14 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 46 atoms, new total = 3472 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 = 14 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) = 17.93 | 17.93 | 17.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11569.303 0 -11569.303 2369.133 32 0 -11632.162 0 -11632.162 -3876.4975 Loop time of 3.20144 on 1 procs for 32 steps with 3472 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 = -11569.302741 -11632.1521271 -11632.1622127 Force two-norm initial, final = 38.2397 0.31937 Force max component initial, final = 5.23075 0.0525511 Final line search alpha, max atom move = 1 0.0525511 Iterations, force evaluations = 32 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1828 | 3.1828 | 3.1828 | 0.0 | 99.42 Neigh | 0.011417 | 0.011417 | 0.011417 | 0.0 | 0.36 Comm | 0.0031841 | 0.0031841 | 0.0031841 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004 | | | 0.12 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8631 ave 8631 max 8631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147998 ave 147998 max 147998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295996 ave 295996 max 295996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295996 Ave neighs/atom = 85.2523 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) = 17.93 | 17.93 | 17.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -11632.162 0 -11632.162 -3876.4975 58067.473 35 0 -11632.418 0 -11632.418 -759.7787 57834.279 Loop time of 0.264495 on 1 procs for 3 steps with 3472 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11632.1622127 -11632.4173898 -11632.4177509 Force two-norm initial, final = 179.52 1.49845 Force max component initial, final = 130.226 1.31727 Final line search alpha, max atom move = 0.000169845 0.000223732 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26298 | 0.26298 | 0.26298 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001274 | | | 0.48 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8651 ave 8651 max 8651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148373 ave 148373 max 148373 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296746 ave 296746 max 296746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296746 Ave neighs/atom = 85.4683 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 = 14 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) = 16.81 | 16.81 | 16.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11632.418 0 -11632.418 -759.7787 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3472 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 | | 1.907e-06 | | |100.00 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8651 ave 8651 max 8651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148408 ave 148408 max 148408 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296816 ave 296816 max 296816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296816 Ave neighs/atom = 85.4885 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) = 16.81 | 16.81 | 16.81 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 -11632.418 -11632.418 48.797425 119.78834 9.8940445 -759.7787 -759.7787 -17.5484 -2298.2098 36.422046 2.4404935 2081.6301 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3472 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 | | 2.146e-06 | | |100.00 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8651 ave 8651 max 8651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148408 ave 148408 max 148408 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296816 ave 296816 max 296816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296816 Ave neighs/atom = 85.4885 Neighbor list builds = 0 Dangerous builds = 0 3472 -11632.4177508881 eV 2.44049354375528 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03