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 = 2.851 2.851 2.851 Created orthogonal box = (0 -34.4516 0) to (42.1909 34.4516 6.98349) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.04571 4.24711 4.65566 Created 878 atoms create_atoms CPU = 0.000452995 secs 878 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.04571 4.24711 4.65566 Created 878 atoms create_atoms CPU = 0.000319004 secs 878 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXWIvPkB/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXWIvPkB/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 = 13 20 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 = 1740 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 = 13 20 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) = 16.04 | 16.04 | 16.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7183.466 0 -7183.466 58005.527 50 0 -7411.7471 0 -7411.7471 -2813.3279 Loop time of 2.82792 on 1 procs for 50 steps with 1740 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 = -7183.4659776 -7411.74023486 -7411.74709587 Force two-norm initial, final = 324.683 0.325761 Force max component initial, final = 49.2536 0.0872429 Final line search alpha, max atom move = 1 0.0872429 Iterations, force evaluations = 50 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8145 | 2.8145 | 2.8145 | 0.0 | 99.53 Neigh | 0.005203 | 0.005203 | 0.005203 | 0.0 | 0.18 Comm | 0.0045507 | 0.0045507 | 0.0045507 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00364 | | | 0.13 Nlocal: 1740 ave 1740 max 1740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6897 ave 6897 max 6897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112985 ave 112985 max 112985 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225970 ave 225970 max 225970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225970 Ave neighs/atom = 129.868 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.04 | 16.04 | 16.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -7411.7471 0 -7411.7471 -2813.3279 20301.643 52 0 -7411.7895 0 -7411.7895 237.93627 20264.885 Loop time of 0.142023 on 1 procs for 2 steps with 1740 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7411.74709587 -7411.78830841 -7411.78949368 Force two-norm initial, final = 63.5634 3.09949 Force max component initial, final = 54.8597 3.06627 Final line search alpha, max atom move = 0.000108464 0.000332581 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14123 | 0.14123 | 0.14123 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006373 | | | 0.45 Nlocal: 1740 ave 1740 max 1740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6656 ave 6656 max 6656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112834 ave 112834 max 112834 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225668 ave 225668 max 225668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225668 Ave neighs/atom = 129.694 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 = 13 20 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) = 14.91 | 14.91 | 14.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7411.7895 0 -7411.7895 237.93627 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1740 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: 1740 ave 1740 max 1740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6785 ave 6785 max 6785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113240 ave 113240 max 113240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226480 ave 226480 max 226480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226480 Ave neighs/atom = 130.161 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) = 14.91 | 14.91 | 14.91 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 -7411.7895 -7411.7895 42.167362 68.903203 6.9747445 237.93627 237.93627 242.28941 448.44754 23.071865 2.3215064 1715.5142 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1740 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: 1740 ave 1740 max 1740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6785 ave 6785 max 6785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113240 ave 113240 max 113240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226480 ave 226480 max 226480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226480 Ave neighs/atom = 130.161 Neighbor list builds = 0 Dangerous builds = 0 1740 -7411.78949367975 eV 2.32150643848002 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03