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 -29.6313 0) to (20.9505 29.6313 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.65566 3.84072 4.03192 Created 217 atoms create_atoms CPU = 0.000261068 secs 217 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.65566 3.84072 4.03192 Created 217 atoms create_atoms CPU = 0.000121832 secs 217 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX8awDuc/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX8awDuc/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 = 6 17 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 7 atoms, new total = 427 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 = 6 17 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) = 11.15 | 11.15 | 11.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1681.5234 0 -1681.5234 108991.56 48 0 -1815.2512 0 -1815.2512 -6233.3473 Loop time of 0.685047 on 1 procs for 48 steps with 427 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1681.52338372 -1815.24951362 -1815.25124941 Force two-norm initial, final = 363.809 0.177068 Force max component initial, final = 142.646 0.0429716 Final line search alpha, max atom move = 1 0.0429716 Iterations, force evaluations = 48 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67984 | 0.67984 | 0.67984 | 0.0 | 99.24 Neigh | 0.0019209 | 0.0019209 | 0.0019209 | 0.0 | 0.28 Comm | 0.0020571 | 0.0020571 | 0.0020571 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001225 | | | 0.18 Nlocal: 427 ave 427 max 427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3515 ave 3515 max 3515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27363 ave 27363 max 27363 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54726 ave 54726 max 54726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54726 Ave neighs/atom = 128.164 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.15 | 11.15 | 11.15 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -1815.2512 0 -1815.2512 -6233.3473 5005.952 52 0 -1815.3067 0 -1815.3067 623.12456 4985.6254 Loop time of 0.0618379 on 1 procs for 4 steps with 427 atoms 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1815.25124941 -1815.30651512 -1815.30665987 Force two-norm initial, final = 35.1872 0.214265 Force max component initial, final = 30.9965 0.0646287 Final line search alpha, max atom move = 0.000697719 4.50926e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06117 | 0.06117 | 0.06117 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005181 | | | 0.84 Nlocal: 427 ave 427 max 427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3515 ave 3515 max 3515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27174 ave 27174 max 27174 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54348 ave 54348 max 54348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54348 Ave neighs/atom = 127.279 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 = 6 17 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) = 10.02 | 10.02 | 10.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1815.3067 0 -1815.3067 623.12456 Loop time of 1.19209e-06 on 1 procs for 0 steps with 427 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: 427 ave 427 max 427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3523 ave 3523 max 3523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27471 ave 27471 max 27471 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54942 ave 54942 max 54942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54942 Ave neighs/atom = 128.67 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) = 10.02 | 10.02 | 10.02 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 -1815.3067 -1815.3067 20.927554 59.262601 4.0199483 623.12456 623.12456 -10.596156 1876.6448 3.3250757 2.3011591 458.87045 Loop time of 9.53674e-07 on 1 procs for 0 steps with 427 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: 427 ave 427 max 427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3523 ave 3523 max 3523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27471 ave 27471 max 27471 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54942 ave 54942 max 54942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54942 Ave neighs/atom = 128.67 Neighbor list builds = 0 Dangerous builds = 0 427 -1815.30665986912 eV 2.30115910714086 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00