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 = 4.05 4.05 4.05 Created orthogonal box = (0 -66.3054 0) to (46.8821 66.3054 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.99733 6.43222 5.72756 Created 1079 atoms create_atoms CPU = 0.000874996 secs 1079 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.99733 6.43222 5.72756 Created 1079 atoms create_atoms CPU = 0.000699043 secs 1079 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXIorICx/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXIorICx/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 = 14 38 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 31 atoms, new total = 2127 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 = 14 38 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) = 14.79 | 14.79 | 14.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7090.6771 0 -7090.6771 409.40039 45 0 -7116.0967 0 -7116.0967 -3642.2363 Loop time of 3.06996 on 1 procs for 45 steps with 2127 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 = -7090.67712675 -7116.09043112 -7116.0966865 Force two-norm initial, final = 18.9895 0.206543 Force max component initial, final = 2.46544 0.0201125 Final line search alpha, max atom move = 1 0.0201125 Iterations, force evaluations = 45 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0605 | 3.0605 | 3.0605 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053205 | 0.0053205 | 0.0053205 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004103 | | | 0.13 Nlocal: 2127 ave 2127 max 2127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8573 ave 8573 max 8573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82595 ave 82595 max 82595 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165190 ave 165190 max 165190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165190 Ave neighs/atom = 77.6634 Neighbor list builds = 0 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.82 | 14.82 | 14.82 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -7116.0967 0 -7116.0967 -3642.2363 35608.7 48 0 -7116.2629 0 -7116.2629 -433.91471 35459.547 Loop time of 0.191594 on 1 procs for 3 steps with 2127 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7116.0966865 -7116.26086279 -7116.26286995 Force two-norm initial, final = 112.025 2.88258 Force max component initial, final = 83.1298 2.60055 Final line search alpha, max atom move = 9.26787e-05 0.000241016 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19044 | 0.19044 | 0.19044 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008838 | | | 0.46 Nlocal: 2127 ave 2127 max 2127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8559 ave 8559 max 8559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83750 ave 83750 max 83750 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167500 ave 167500 max 167500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167500 Ave neighs/atom = 78.7494 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 = 14 38 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) = 13.75 | 13.75 | 13.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7116.2629 0 -7116.2629 -433.91471 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2127 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: 2127 ave 2127 max 2127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8587 ave 8587 max 8587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86458 ave 86458 max 86458 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172916 ave 172916 max 172916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172916 Ave neighs/atom = 81.2957 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) = 13.75 | 13.75 | 13.75 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 -7116.2629 -7116.2629 46.793672 132.61079 5.7143548 -433.91471 -433.91471 117.27954 -1363.7752 -55.248471 2.5604009 1014.5141 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2127 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: 2127 ave 2127 max 2127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8587 ave 8587 max 8587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86458 ave 86458 max 86458 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172916 ave 172916 max 172916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172916 Ave neighs/atom = 81.2957 Neighbor list builds = 0 Dangerous builds = 0 2127 -7116.26286994524 eV 2.56040089104248 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03