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_PascuetFernandez_2015_Al__SM_811588957187_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -48.604 0) to (17.1827 48.604 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72756 6.75 5.72756 Created 292 atoms create_atoms CPU = 0.000224113 secs 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72756 6.75 5.72756 Created 292 atoms create_atoms CPU = 0.000118971 secs 292 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 ghost atom cutoff = 7 binsize = 3.5, bins = 5 28 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 16 atoms, new total = 568 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 ghost atom cutoff = 7 binsize = 3.5, bins = 5 28 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) = 11.28 | 11.28 | 11.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1897.3414 0 -1897.3414 316.81652 35 0 -1902.4725 0 -1902.4725 -4586.4295 Loop time of 0.422323 on 1 procs for 35 steps with 568 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1897.34144379 -1902.47072268 -1902.47251324 Force two-norm initial, final = 8.46078 0.168492 Force max component initial, final = 1.31102 0.0147315 Final line search alpha, max atom move = 1 0.0147315 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41955 | 0.41955 | 0.41955 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001616 | 0.001616 | 0.001616 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001155 | | | 0.27 Nlocal: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3247 ave 3247 max 3247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21936 ave 21936 max 21936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43872 ave 43872 max 43872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43872 Ave neighs/atom = 77.2394 Neighbor list builds = 0 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.28 | 11.28 | 11.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -1902.4725 0 -1902.4725 -4586.4295 9566.7273 39 0 -1902.5316 0 -1902.5316 -1087.3665 9522.4262 Loop time of 0.0490601 on 1 procs for 4 steps with 568 atoms 101.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1902.47251324 -1902.53129312 -1902.53163463 Force two-norm initial, final = 35.3862 0.20773 Force max component initial, final = 26.4812 0.0336912 Final line search alpha, max atom move = 0.00074876 2.52266e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048434 | 0.048434 | 0.048434 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004723 | | | 0.96 Nlocal: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3265 ave 3265 max 3265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22160 ave 22160 max 22160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44320 ave 44320 max 44320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44320 Ave neighs/atom = 78.0282 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 ghost atom cutoff = 7 binsize = 3.5, bins = 5 28 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) = 10.17 | 10.17 | 10.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1902.5316 0 -1902.5316 -1087.3665 Loop time of 9.53674e-07 on 1 procs for 0 steps with 568 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: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3265 ave 3265 max 3265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22760 ave 22760 max 22760 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45520 ave 45520 max 45520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45520 Ave neighs/atom = 80.1408 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) = 10.17 | 10.17 | 10.17 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 -1902.5316 -1902.5316 17.132555 97.208073 5.7177234 -1087.3665 -1087.3665 1.7659207 -3258.5937 -5.2717017 2.58265 397.16938 Loop time of 1.19209e-06 on 1 procs for 0 steps with 568 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: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3265 ave 3265 max 3265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22760 ave 22760 max 22760 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45520 ave 45520 max 45520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45520 Ave neighs/atom = 80.1408 Neighbor list builds = 0 Dangerous builds = 0 568 -1902.53163462526 eV 2.58264995764595 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00