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 -49.9358 0) to (17.6535 49.9358 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.50393 5.25597 5.72756 Created 306 atoms create_atoms CPU = 0.000290155 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.50393 5.25597 5.72756 Created 306 atoms create_atoms CPU = 0.000139952 secs 306 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 = 6 29 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 6 atoms, new total = 606 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 = 6 29 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) = 11.36 | 11.36 | 11.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1983.3218 0 -1983.3218 21679.695 46 0 -2029.0282 0 -2029.0282 2916.6626 Loop time of 0.613543 on 1 procs for 46 steps with 606 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 = -1983.32181498 -2029.02647572 -2029.02824559 Force two-norm initial, final = 65.5747 0.177861 Force max component initial, final = 17.2134 0.0266663 Final line search alpha, max atom move = 1 0.0266663 Iterations, force evaluations = 46 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60784 | 0.60784 | 0.60784 | 0.0 | 99.07 Neigh | 0.0017562 | 0.0017562 | 0.0017562 | 0.0 | 0.29 Comm | 0.0023625 | 0.0023625 | 0.0023625 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001586 | | | 0.26 Nlocal: 606 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3713 ave 3713 max 3713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24594 ave 24594 max 24594 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49188 ave 49188 max 49188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49188 Ave neighs/atom = 81.1683 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -2029.0282 0 -2029.0282 2916.6626 10098.19 48 0 -2029.0415 0 -2029.0415 1333.3309 10118.971 Loop time of 0.0289531 on 1 procs for 2 steps with 606 atoms 103.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2029.02824559 -2029.03959149 -2029.04154585 Force two-norm initial, final = 16.0331 1.87815 Force max component initial, final = 14.9797 1.86821 Final line search alpha, max atom move = 0.000178079 0.00033269 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028585 | 0.028585 | 0.028585 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002768 | | | 0.96 Nlocal: 606 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3713 ave 3713 max 3713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24350 ave 24350 max 24350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48700 ave 48700 max 48700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48700 Ave neighs/atom = 80.363 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 = 6 29 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) = 10.25 | 10.25 | 10.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2029.0415 0 -2029.0415 1333.3309 Loop time of 9.53674e-07 on 1 procs for 0 steps with 606 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: 606 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3713 ave 3713 max 3713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24158 ave 24158 max 24158 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 79.7294 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) = 10.25 | 10.25 | 10.25 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 -2029.0415 -2029.0415 17.683499 99.871579 5.7296258 1333.3309 1333.3309 -11.776704 4307.6773 -295.90801 2.6629819 339.19115 Loop time of 9.53674e-07 on 1 procs for 0 steps with 606 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: 606 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3713 ave 3713 max 3713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24158 ave 24158 max 24158 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 79.7294 Neighbor list builds = 0 Dangerous builds = 0 606 -2029.04154585262 eV 2.66298187706175 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00