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 -41.2924 0) to (29.1956 41.2924 5.0823) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.193 5.63029 5.0823 Created 532 atoms create_atoms CPU = 0.000468016 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.193 5.63029 5.0823 Created 532 atoms create_atoms CPU = 0.000313997 secs 532 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXYIWIDo/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXYIWIDo/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 = 9 24 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 16 atoms, new total = 1048 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 = 9 24 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) = 13.33 | 13.33 | 13.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4393.7812 0 -4393.7812 32063.645 52 0 -4466.0923 0 -4466.0923 -8607.1177 Loop time of 1.9689 on 1 procs for 52 steps with 1048 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4393.78122358 -4466.08814588 -4466.0923047 Force two-norm initial, final = 120.114 0.182444 Force max component initial, final = 34.4639 0.0163029 Final line search alpha, max atom move = 1 0.0163029 Iterations, force evaluations = 52 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9581 | 1.9581 | 1.9581 | 0.0 | 99.45 Neigh | 0.0042839 | 0.0042839 | 0.0042839 | 0.0 | 0.22 Comm | 0.0038996 | 0.0038996 | 0.0038996 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00257 | | | 0.13 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5775 ave 5775 max 5775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69396 ave 69396 max 69396 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138792 ave 138792 max 138792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138792 Ave neighs/atom = 132.435 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.34 | 13.34 | 13.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -4466.0923 0 -4466.0923 -8607.1177 12253.997 55 0 -4466.1379 0 -4466.1379 -5643.2861 12230.989 Loop time of 0.0931818 on 1 procs for 3 steps with 1048 atoms 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4466.0923047 -4466.1361178 -4466.13785361 Force two-norm initial, final = 43.7488 2.05812 Force max component initial, final = 42.178 1.96357 Final line search alpha, max atom move = 0.000129784 0.000254839 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092492 | 0.092492 | 0.092492 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005329 | | | 0.57 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5783 ave 5783 max 5783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69456 ave 69456 max 69456 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138912 ave 138912 max 138912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138912 Ave neighs/atom = 132.55 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 = 9 24 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) = 12.21 | 12.21 | 12.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4466.1379 0 -4466.1379 -5643.2861 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5783 ave 5783 max 5783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69452 ave 69452 max 69452 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138904 ave 138904 max 138904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138904 Ave neighs/atom = 132.542 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) = 12.21 | 12.21 | 12.21 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 -4466.1379 -4466.1379 29.202892 82.584796 5.0714902 -5643.2861 -5643.2861 -77.203153 -16595.988 -256.66681 2.3795557 845.59576 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5783 ave 5783 max 5783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69452 ave 69452 max 69452 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138904 ave 138904 max 138904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138904 Ave neighs/atom = 132.542 Neighbor list builds = 0 Dangerous builds = 0 1048 -4466.13785360994 eV 2.37955570807581 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02