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 -67.8099 0) to (33.9032 67.8099 3.59373) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.95215 4.95215 3.59373 Created 714 atoms create_atoms CPU = 0.000252008 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.95215 4.95215 3.59373 Created 714 atoms create_atoms CPU = 0.000144005 secs 714 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXNkST6Q/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXNkST6Q/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 = 10 39 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 = 1420 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 = 10 39 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) = 14.28 | 14.28 | 14.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5959.9448 0 -5959.9448 32887.691 39 0 -6051.7828 0 -6051.7828 -119.24597 Loop time of 1.8765 on 1 procs for 39 steps with 1420 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5959.94479798 -6051.77789471 -6051.78281168 Force two-norm initial, final = 111.282 0.268516 Force max component initial, final = 34.1559 0.060685 Final line search alpha, max atom move = 0.583281 0.0353964 Iterations, force evaluations = 39 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8655 | 1.8655 | 1.8655 | 0.0 | 99.41 Neigh | 0.0052881 | 0.0052881 | 0.0052881 | 0.0 | 0.28 Comm | 0.0034194 | 0.0034194 | 0.0034194 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002311 | | | 0.12 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8549 ave 8549 max 8549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94522 ave 94522 max 94522 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189044 ave 189044 max 189044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189044 Ave neighs/atom = 133.13 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.28 | 14.28 | 14.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -6051.7828 0 -6051.7828 -119.24597 16523.766 43 0 -6051.856 0 -6051.856 -464.72849 16527.072 Loop time of 0.239302 on 1 procs for 4 steps with 1420 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6051.78281168 -6051.85574189 -6051.85600584 Force two-norm initial, final = 37.4396 0.333657 Force max component initial, final = 27.8694 0.0596643 Final line search alpha, max atom move = 0.000235215 1.40339e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23775 | 0.23775 | 0.23775 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001182 | | | 0.49 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8532 ave 8532 max 8532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94548 ave 94548 max 94548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189096 ave 189096 max 189096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189096 Ave neighs/atom = 133.166 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 = 10 39 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) = 13.15 | 13.15 | 13.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6051.856 0 -6051.856 -464.72849 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94556 ave 94556 max 94556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189112 ave 189112 max 189112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189112 Ave neighs/atom = 133.177 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) = 13.15 | 13.15 | 13.15 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 -6051.856 -6051.856 33.81351 135.61988 3.6039796 -464.72849 -464.72849 -2.0511633 -1389.3635 -2.7708533 2.3063718 425.81925 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94556 ave 94556 max 94556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189112 ave 189112 max 189112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189112 Ave neighs/atom = 133.177 Neighbor list builds = 0 Dangerous builds = 0 1420 -6051.85600583718 eV 2.3063718423319 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02