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_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.59373 3.59373 3.59373 Created orthogonal box = (0 -44.4556 0) to (20.9549 44.4556 5.0823) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.16319 6.10125 5.0823 Created 412 atoms create_atoms CPU = 0.000430822 secs 412 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.16319 6.10125 5.0823 Created 412 atoms create_atoms CPU = 0.000276089 secs 412 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX8ZFbZ4/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX8ZFbZ4/AlSiMgCuFe.meam with DATE: 2012-06-29 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 26 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 8 atoms, new total = 816 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 26 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) = 12.75 | 12.75 | 12.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3369.8082 0 -3369.8082 69696.927 90 0 -3477.5565 0 -3477.5565 3387.084 Loop time of 2.91138 on 1 procs for 90 steps with 816 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3369.80819161 -3477.55330342 -3477.55653149 Force two-norm initial, final = 182.627 0.169887 Force max component initial, final = 36.7381 0.0199376 Final line search alpha, max atom move = 1 0.0199376 Iterations, force evaluations = 90 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8937 | 2.8937 | 2.8937 | 0.0 | 99.39 Neigh | 0.007344 | 0.007344 | 0.007344 | 0.0 | 0.25 Comm | 0.0064211 | 0.0064211 | 0.0064211 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003961 | | | 0.14 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5064 ave 5064 max 5064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54192 ave 54192 max 54192 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108384 ave 108384 max 108384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108384 Ave neighs/atom = 132.824 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 : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.75 | 12.75 | 12.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -3477.5565 0 -3477.5565 3387.084 9468.9387 94 0 -3477.638 0 -3477.638 -1549.7835 9497.7394 Loop time of 0.107952 on 1 procs for 4 steps with 816 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 = -3477.55653149 -3477.63634533 -3477.63800186 Force two-norm initial, final = 54.0224 3.10507 Force max component initial, final = 50.0006 3.01982 Final line search alpha, max atom move = 0.000154863 0.000467659 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10712 | 0.10712 | 0.10712 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006294 | | | 0.58 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5063 ave 5063 max 5063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54156 ave 54156 max 54156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108312 ave 108312 max 108312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108312 Ave neighs/atom = 132.735 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 26 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) = 11.63 | 11.63 | 11.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3477.638 0 -3477.638 -1549.7835 Loop time of 1.90735e-06 on 1 procs for 0 steps with 816 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 | | 1.907e-06 | | |100.00 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5063 ave 5063 max 5063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54148 ave 54148 max 54148 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108296 ave 108296 max 108296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108296 Ave neighs/atom = 132.716 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) = 11.63 | 11.63 | 11.63 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 -3477.638 -3477.638 20.953369 88.911137 5.0981219 -1549.7835 -1549.7835 117.35741 -5277.7089 511.00083 2.3845072 721.81799 Loop time of 9.53674e-07 on 1 procs for 0 steps with 816 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: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5063 ave 5063 max 5063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54148 ave 54148 max 54148 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108296 ave 108296 max 108296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108296 Ave neighs/atom = 132.716 Neighbor list builds = 0 Dangerous builds = 0 816 -3477.6380018642 eV 2.38450722406069 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03