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 -37.6949 0) to (46.1623 37.6949 8.8028) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8752 5.48238 5.86854 Created 1325 atoms create_atoms CPU = 0.000598907 secs 1325 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8752 5.48238 5.86854 Created 1325 atoms create_atoms CPU = 0.000342846 secs 1325 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX2h1YrI/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX2h1YrI/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 22 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 58 atoms, new total = 2592 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 22 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) = 18.04 | 18.04 | 18.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10870.19 0 -10870.19 10395.617 62 0 -11023.175 0 -11023.175 -23488.489 Loop time of 6.06415 on 1 procs for 62 steps with 2592 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10870.1896497 -11023.1646513 -11023.1748604 Force two-norm initial, final = 172.095 0.331767 Force max component initial, final = 27.163 0.0383783 Final line search alpha, max atom move = 1 0.0383783 Iterations, force evaluations = 62 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0438 | 6.0438 | 6.0438 | 0.0 | 99.66 Neigh | 0.0082169 | 0.0082169 | 0.0082169 | 0.0 | 0.14 Comm | 0.0058355 | 0.0058355 | 0.0058355 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006328 | | | 0.10 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7726 ave 7726 max 7726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170036 ave 170036 max 170036 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340072 ave 340072 max 340072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340072 Ave neighs/atom = 131.201 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.05 | 18.05 | 18.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -11023.175 0 -11023.175 -23488.489 30635.246 76 0 -11027.096 0 -11027.096 -5044.5561 30270.823 Loop time of 0.943304 on 1 procs for 14 steps with 2592 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11023.1748604 -11027.0962455 -11027.0963097 Force two-norm initial, final = 651.551 0.802783 Force max component initial, final = 616.87 0.168967 Final line search alpha, max atom move = 0.000438871 7.41545e-05 Iterations, force evaluations = 14 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93893 | 0.93893 | 0.93893 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003602 | | | 0.38 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7738 ave 7738 max 7738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169790 ave 169790 max 169790 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339580 ave 339580 max 339580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339580 Ave neighs/atom = 131.011 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 22 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) = 16.93 | 16.93 | 16.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11027.096 0 -11027.096 -5044.5561 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7758 ave 7758 max 7758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170445 ave 170445 max 170445 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340890 ave 340890 max 340890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340890 Ave neighs/atom = 131.516 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) = 16.93 | 16.93 | 16.93 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 -11027.096 -11027.096 45.569906 75.389886 8.8111583 -5044.5561 -5044.5561 8.828316 -15148.475 5.9784685 2.3801467 2364.7675 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7758 ave 7758 max 7758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170445 ave 170445 max 170445 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340890 ave 340890 max 340890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340890 Ave neighs/atom = 131.516 Neighbor list builds = 0 Dangerous builds = 0 2592 -11027.0963096585 eV 2.38014668250584 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07