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 -45.4611 0) to (11.3644 45.4611 3.59373) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.54575 4.54575 3.59373 Created 162 atoms create_atoms CPU = 0.000152111 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.54575 4.54575 3.59373 Created 162 atoms create_atoms CPU = 4.3869e-05 secs 162 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXSG6GjU/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXSG6GjU/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 = 4 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 4 atoms, new total = 320 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 = 4 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) = 10.94 | 10.94 | 10.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1313.096 0 -1313.096 79203.737 49 0 -1361.2916 0 -1361.2916 7557.8837 Loop time of 0.631402 on 1 procs for 49 steps with 320 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 = -1313.09599713 -1361.29034126 -1361.29162069 Force two-norm initial, final = 138.335 0.133649 Force max component initial, final = 43.1846 0.0166082 Final line search alpha, max atom move = 1 0.0166082 Iterations, force evaluations = 49 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62815 | 0.62815 | 0.62815 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021143 | 0.0021143 | 0.0021143 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001141 | | | 0.18 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21282 ave 21282 max 21282 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42564 ave 42564 max 42564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42564 Ave neighs/atom = 133.012 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.94 | 10.94 | 10.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -1361.2916 0 -1361.2916 7557.8837 3713.3027 55 0 -1361.3415 0 -1361.3415 2121.8944 3725.5719 Loop time of 0.053123 on 1 procs for 6 steps with 320 atoms 112.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1361.29162069 -1361.34116889 -1361.34150232 Force two-norm initial, final = 20.9914 1.0118 Force max component initial, final = 20.446 0.910731 Final line search alpha, max atom move = 0.000775352 0.000706138 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05252 | 0.05252 | 0.05252 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004447 | | | 0.84 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805 ave 3805 max 3805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21180 ave 21180 max 21180 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42360 ave 42360 max 42360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42360 Ave neighs/atom = 132.375 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 = 4 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) = 9.815 | 9.815 | 9.815 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1361.3415 0 -1361.3415 2121.8944 Loop time of 9.53674e-07 on 1 procs for 0 steps with 320 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: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21172 ave 21172 max 21172 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42344 ave 42344 max 42344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42344 Ave neighs/atom = 132.325 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) = 9.815 | 9.815 | 9.815 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 -1361.3415 -1361.3415 11.341418 90.922143 3.6129 2121.8944 2121.8944 -390.86766 6926.8464 -170.29565 2.3062868 174.24199 Loop time of 9.53674e-07 on 1 procs for 0 steps with 320 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: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21172 ave 21172 max 21172 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42344 ave 42344 max 42344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42344 Ave neighs/atom = 132.325 Neighbor list builds = 0 Dangerous builds = 0 320 -1361.34150231726 eV 2.30628675850915 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00