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 -59.5266 0) to (21.0444 59.5266 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.45596 6.61362 5.72756 Created 434 atoms create_atoms CPU = 0.00040102 secs 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.45596 6.61362 5.72756 Created 434 atoms create_atoms CPU = 0.00026083 secs 434 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 = 7 35 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 = 856 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 = 7 35 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) = 11.91 | 11.91 | 11.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2831.8043 0 -2831.8043 9655.7602 58 0 -2868.0513 0 -2868.0513 -1977.7866 Loop time of 1.00228 on 1 procs for 58 steps with 856 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 = -2831.80425058 -2868.04848028 -2868.05125598 Force two-norm initial, final = 62.1232 0.225337 Force max component initial, final = 22.5222 0.0367938 Final line search alpha, max atom move = 1 0.0367938 Iterations, force evaluations = 58 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99389 | 0.99389 | 0.99389 | 0.0 | 99.16 Neigh | 0.0025461 | 0.0025461 | 0.0025461 | 0.0 | 0.25 Comm | 0.0034306 | 0.0034306 | 0.0034306 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002409 | | | 0.24 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4320 ave 4320 max 4320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33782 ave 33782 max 33782 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67564 ave 67564 max 67564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67564 Ave neighs/atom = 78.9299 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.93 | 11.93 | 11.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -2868.0513 0 -2868.0513 -1977.7866 14349.871 60 0 -2868.0748 0 -2868.0748 -136.36441 14315.403 Loop time of 0.0386021 on 1 procs for 2 steps with 856 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 = -2868.05125598 -2868.07396741 -2868.07482074 Force two-norm initial, final = 27.687 0.540755 Force max component initial, final = 20.0887 0.363465 Final line search alpha, max atom move = 0.000250098 9.09018e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038148 | 0.038148 | 0.038148 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003469 | | | 0.90 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4300 ave 4300 max 4300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33770 ave 33770 max 33770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67540 ave 67540 max 67540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67540 Ave neighs/atom = 78.9019 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 = 7 35 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) = 10.81 | 10.81 | 10.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2868.0748 0 -2868.0748 -136.36441 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4314 ave 4314 max 4314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34000 ave 34000 max 34000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68000 ave 68000 max 68000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68000 Ave neighs/atom = 79.4393 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) = 10.81 | 10.81 | 10.81 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 -2868.0748 -2868.0748 21.019279 119.05327 5.7206374 -136.36441 -136.36441 -36.514768 -413.20815 40.629691 2.5787964 574.20012 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4314 ave 4314 max 4314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34000 ave 34000 max 34000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68000 ave 68000 max 68000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68000 Ave neighs/atom = 79.4393 Neighbor list builds = 0 Dangerous builds = 0 856 -2868.07482074164 eV 2.57879642028193 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01