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 -77.4277 0) to (44.7006 77.4277 7.00961) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.59517 5.92312 7.00961 Created 1465 atoms create_atoms CPU = 0.000942945 secs 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.59517 5.92312 7.00961 Created 1465 atoms create_atoms CPU = 0.000822067 secs 1465 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 = 13 44 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 31 atoms, new total = 2899 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 = 13 44 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) = 17.48 | 17.48 | 17.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9675.501 0 -9675.501 962.4745 82 0 -9717.3838 0 -9717.3838 -4969.7748 Loop time of 7.4542 on 1 procs for 82 steps with 2899 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9675.50102207 -9717.37705917 -9717.38375167 Force two-norm initial, final = 30.1464 0.224146 Force max component initial, final = 6.45952 0.0390564 Final line search alpha, max atom move = 1 0.0390564 Iterations, force evaluations = 82 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4164 | 7.4164 | 7.4164 | 0.0 | 99.49 Neigh | 0.018838 | 0.018838 | 0.018838 | 0.0 | 0.25 Comm | 0.0095141 | 0.0095141 | 0.0095141 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009434 | | | 0.13 Nlocal: 2899 ave 2899 max 2899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9593 ave 9593 max 9593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124012 ave 124012 max 124012 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248024 ave 248024 max 248024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248024 Ave neighs/atom = 85.555 Neighbor list builds = 2 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 : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.49 | 17.49 | 17.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -9717.3838 0 -9717.3838 -4969.7748 48521.392 86 0 -9717.6917 0 -9717.6917 -1233.6225 48287.823 Loop time of 0.375118 on 1 procs for 4 steps with 2899 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9717.38375167 -9717.69165833 -9717.69174874 Force two-norm initial, final = 179.868 0.264162 Force max component initial, final = 128.833 0.0838048 Final line search alpha, max atom move = 0.000827287 6.93306e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37298 | 0.37298 | 0.37298 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00171 | | | 0.46 Nlocal: 2899 ave 2899 max 2899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9593 ave 9593 max 9593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124061 ave 124061 max 124061 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248122 ave 248122 max 248122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248122 Ave neighs/atom = 85.5888 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 = 13 44 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) = 16.37 | 16.37 | 16.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9717.6917 0 -9717.6917 -1233.6225 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2899 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: 2899 ave 2899 max 2899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9593 ave 9593 max 9593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124110 ave 124110 max 124110 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248220 ave 248220 max 248220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248220 Ave neighs/atom = 85.6226 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) = 16.37 | 16.37 | 16.37 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 -9717.6917 -9717.6917 44.59905 154.85541 6.9917457 -1233.6225 -1233.6225 -2.7743036 -3697.2309 -0.86216064 2.506938 1396.4363 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2899 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: 2899 ave 2899 max 2899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9593 ave 9593 max 9593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124110 ave 124110 max 124110 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248220 ave 248220 max 248220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248220 Ave neighs/atom = 85.6226 Neighbor list builds = 0 Dangerous builds = 0 2899 -9717.69174873634 eV 2.5069379857768 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08