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 -44.9004 0) to (27.494 44.9004 6.98349) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.43452 4.34493 4.65566 Created 748 atoms create_atoms CPU = 0.000411987 secs 748 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.43452 4.34493 4.65566 Created 748 atoms create_atoms CPU = 0.000290155 secs 748 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXqdkeMj/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXqdkeMj/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 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 8 atoms, new total = 1488 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 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) = 15.5 | 15.5 | 15.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5850.2012 0 -5850.2012 134544.02 92 0 -6348.3794 0 -6348.3794 5726.0625 Loop time of 4.7864 on 1 procs for 92 steps with 1488 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5850.2011863 -6348.37316617 -6348.37941575 Force two-norm initial, final = 659.175 0.33 Force max component initial, final = 80.2232 0.0625466 Final line search alpha, max atom move = 1 0.0625466 Iterations, force evaluations = 92 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7657 | 4.7657 | 4.7657 | 0.0 | 99.57 Neigh | 0.006567 | 0.006567 | 0.006567 | 0.0 | 0.14 Comm | 0.0080781 | 0.0080781 | 0.0080781 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006053 | | | 0.13 Nlocal: 1488 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6592 ave 6592 max 6592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98344 ave 98344 max 98344 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196688 ave 196688 max 196688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196688 Ave neighs/atom = 132.183 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.5 | 15.5 | 15.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -6348.3794 0 -6348.3794 5726.0625 17242.159 94 0 -6348.3923 0 -6348.3923 4331.0114 17256.347 Loop time of 0.153891 on 1 procs for 2 steps with 1488 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6348.37941575 -6348.39136337 -6348.39231565 Force two-norm initial, final = 29.6125 0.33206 Force max component initial, final = 29.0105 0.0618749 Final line search alpha, max atom move = 0.000150631 9.32025e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15305 | 0.15305 | 0.15305 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006511 | | | 0.42 Nlocal: 1488 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6267 ave 6267 max 6267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98164 ave 98164 max 98164 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196328 ave 196328 max 196328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196328 Ave neighs/atom = 131.941 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 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) = 14.37 | 14.37 | 14.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6348.3923 0 -6348.3923 4331.0114 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1488 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 | | 1.192e-06 | | |100.00 Nlocal: 1488 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6267 ave 6267 max 6267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98111 ave 98111 max 98111 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196222 ave 196222 max 196222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196222 Ave neighs/atom = 131.87 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) = 14.37 | 14.37 | 14.37 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 -6348.3923 -6348.3923 27.491684 89.800853 6.9898373 4331.0114 4331.0114 -2.0355368 12997.255 -2.184765 2.3034479 1246.3632 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1488 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: 1488 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6267 ave 6267 max 6267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98111 ave 98111 max 98111 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196222 ave 196222 max 196222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196222 Ave neighs/atom = 131.87 Neighbor list builds = 0 Dangerous builds = 0 1488 -6348.39231565469 eV 2.30344791289177 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05