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 -71.1558 0) to (43.5717 71.1558 8.8028) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0389 5.0823 5.86854 Created 2358 atoms create_atoms CPU = 0.00105405 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0389 5.0823 5.86854 Created 2358 atoms create_atoms CPU = 0.000898838 secs 2358 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX7tjtm1/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX7tjtm1/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 41 3 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 37 atoms, new total = 4679 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 41 3 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) = 34.07 | 34.07 | 34.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19712.634 0 -19712.634 20363.629 75 0 -19933.911 0 -19933.911 -3825.2118 Loop time of 14.0702 on 1 procs for 75 steps with 4679 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 = -19712.6339546 -19933.8921262 -19933.9106956 Force two-norm initial, final = 253.88 0.493942 Force max component initial, final = 45.319 0.152935 Final line search alpha, max atom move = 0.384697 0.0588335 Iterations, force evaluations = 75 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.027 | 14.027 | 14.027 | 0.0 | 99.69 Neigh | 0.017333 | 0.017333 | 0.017333 | 0.0 | 0.12 Comm | 0.012221 | 0.012221 | 0.012221 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01375 | | | 0.10 Nlocal: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12804 ave 12804 max 12804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310692 ave 310692 max 310692 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621384 ave 621384 max 621384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621384 Ave neighs/atom = 132.803 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 34.08 | 34.08 | 34.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -19933.911 0 -19933.911 -3825.2118 54583.991 77 0 -19933.996 0 -19933.996 -1144.8619 54493.19 Loop time of 0.532266 on 1 procs for 2 steps with 4679 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19933.9106956 -19933.996111 -19933.9962056 Force two-norm initial, final = 145.25 0.511563 Force max component initial, final = 103.983 0.150005 Final line search alpha, max atom move = 0.000468988 7.03503e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53035 | 0.53035 | 0.53035 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001525 | | | 0.29 Nlocal: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12872 ave 12872 max 12872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310869 ave 310869 max 310869 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621738 ave 621738 max 621738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621738 Ave neighs/atom = 132.878 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 41 3 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) = 31.83 | 31.83 | 31.83 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19933.996 0 -19933.996 -1144.8619 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4679 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: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12883 ave 12883 max 12883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310901 ave 310901 max 310901 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621802 ave 621802 max 621802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621802 Ave neighs/atom = 132.892 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) = 31.83 | 31.83 | 31.83 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 -19933.996 -19933.996 43.533888 142.3116 8.7957823 -1144.8619 -1144.8619 2.1446193 -3435.1906 -1.5396855 2.3106856 1809.9242 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4679 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: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12883 ave 12883 max 12883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310901 ave 310901 max 310901 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621802 ave 621802 max 621802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621802 Ave neighs/atom = 132.892 Neighbor list builds = 0 Dangerous builds = 0 4679 -19933.9962055853 eV 2.31068563737306 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15