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 -53.7954 0) to (26.8963 53.7954 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.92867 3.92867 2.851 Created 357 atoms create_atoms CPU = 0.000282049 secs 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.92867 3.92867 2.851 Created 357 atoms create_atoms CPU = 0.000114918 secs 357 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX2bXNQi/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX2bXNQi/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 = 8 31 1 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 = 706 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 = 8 31 1 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) = 11.92 | 11.92 | 11.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2910.5286 0 -2910.5286 44217.04 83 0 -3013.1662 0 -3013.1662 -8835.9849 Loop time of 2.01549 on 1 procs for 83 steps with 706 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2910.52858109 -3013.16341738 -3013.16622902 Force two-norm initial, final = 337.681 0.180761 Force max component initial, final = 139.989 0.0422047 Final line search alpha, max atom move = 1 0.0422047 Iterations, force evaluations = 83 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0041 | 2.0041 | 2.0041 | 0.0 | 99.43 Neigh | 0.002099 | 0.002099 | 0.002099 | 0.0 | 0.10 Comm | 0.0062251 | 0.0062251 | 0.0062251 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003064 | | | 0.15 Nlocal: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6566 ave 6566 max 6566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45189 ave 45189 max 45189 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90378 ave 90378 max 90378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90378 Ave neighs/atom = 128.014 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.92 | 11.92 | 11.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -3013.1662 0 -3013.1662 -8835.9849 8250.1939 89 0 -3013.3371 0 -3013.3371 428.82061 8204.0547 Loop time of 0.111796 on 1 procs for 6 steps with 706 atoms 107.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3013.16622902 -3013.33660392 -3013.33708011 Force two-norm initial, final = 73.5346 2.01973 Force max component initial, final = 62.1907 1.99642 Final line search alpha, max atom move = 0.000324362 0.000647564 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11064 | 0.11064 | 0.11064 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008554 | | | 0.77 Nlocal: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6566 ave 6566 max 6566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45410 ave 45410 max 45410 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90820 ave 90820 max 90820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90820 Ave neighs/atom = 128.64 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 = 8 31 1 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) = 10.8 | 10.8 | 10.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3013.3371 0 -3013.3371 428.82061 Loop time of 9.53674e-07 on 1 procs for 0 steps with 706 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: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6566 ave 6566 max 6566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46035 ave 46035 max 46035 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92070 ave 92070 max 92070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92070 Ave neighs/atom = 130.411 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) = 10.8 | 10.8 | 10.8 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 -3013.3371 -3013.3371 26.888452 107.59078 2.8358789 428.82061 428.82061 389.76974 855.29158 41.400506 2.3358018 289.58165 Loop time of 9.53674e-07 on 1 procs for 0 steps with 706 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: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6566 ave 6566 max 6566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46035 ave 46035 max 46035 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92070 ave 92070 max 92070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92070 Ave neighs/atom = 130.411 Neighbor list builds = 0 Dangerous builds = 0 706 -3013.33708011441 eV 2.33580182387181 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02