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_AlU__SM_721930391003_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 -51.5521 0) to (36.45 51.5521 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.75 7.00036 5.72756 Created 650 atoms create_atoms CPU = 0.000561953 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.75 7.00036 5.72756 Created 650 atoms create_atoms CPU = 0.000399113 secs 650 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 = 11 30 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 12 atoms, new total = 1288 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 = 11 30 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) = 13.07 | 13.07 | 13.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4258.6307 0 -4258.6307 11273.222 97 0 -4317.3782 0 -4317.3782 -1814.9253 Loop time of 2.44384 on 1 procs for 97 steps with 1288 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4258.63074601 -4317.37397316 -4317.37820949 Force two-norm initial, final = 78.2518 0.279418 Force max component initial, final = 22.6534 0.042194 Final line search alpha, max atom move = 1 0.042194 Iterations, force evaluations = 97 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4243 | 2.4243 | 2.4243 | 0.0 | 99.20 Neigh | 0.006892 | 0.006892 | 0.006892 | 0.0 | 0.28 Comm | 0.0069818 | 0.0069818 | 0.0069818 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005678 | | | 0.23 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5310 ave 5310 max 5310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51302 ave 51302 max 51302 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102604 ave 102604 max 102604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102604 Ave neighs/atom = 79.6615 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 : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.1 | 13.1 | 13.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97 0 -4317.3782 0 -4317.3782 -1814.9253 21525.034 99 0 -4317.3982 0 -4317.3982 -466.06366 21487.31 Loop time of 0.0493698 on 1 procs for 2 steps with 1288 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4317.37820949 -4317.3979594 -4317.3981963 Force two-norm initial, final = 31.0901 0.314129 Force max component initial, final = 24.6304 0.114245 Final line search alpha, max atom move = 0.00060061 6.86167e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048848 | 0.048848 | 0.048848 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004029 | | | 0.82 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5303 ave 5303 max 5303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51224 ave 51224 max 51224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102448 ave 102448 max 102448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102448 Ave neighs/atom = 79.5404 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 = 11 30 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) = 11.97 | 11.97 | 11.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4317.3982 0 -4317.3982 -466.06366 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5303 ave 5303 max 5303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51474 ave 51474 max 51474 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102948 ave 102948 max 102948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102948 Ave neighs/atom = 79.9286 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) = 11.97 | 11.97 | 11.97 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 -4317.3982 -4317.3982 36.427601 103.10424 5.7210397 -466.06366 -466.06366 -8.513317 -1383.7076 -5.9700279 2.5954225 636.6093 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5303 ave 5303 max 5303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51474 ave 51474 max 51474 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102948 ave 102948 max 102948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102948 Ave neighs/atom = 79.9286 Neighbor list builds = 0 Dangerous builds = 0 1288 -4317.39819629891 eV 2.59542252394716 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02