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 -46.0258 0) to (32.5426 46.0258 5.0823) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.55605 6.17371 5.0823 Created 660 atoms create_atoms CPU = 0.00052309 secs 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.55605 6.17371 5.0823 Created 660 atoms create_atoms CPU = 0.00041008 secs 660 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXKijuWa/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXKijuWa/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 27 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 24 atoms, new total = 1296 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 27 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) = 13.99 | 13.99 | 13.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5489.5688 0 -5489.5688 2809.8401 56 0 -5521.9213 0 -5521.9213 -15931.398 Loop time of 2.92768 on 1 procs for 56 steps with 1296 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 = -5489.56878008 -5521.91709495 -5521.92134279 Force two-norm initial, final = 48.3573 0.20197 Force max component initial, final = 10.2171 0.0379081 Final line search alpha, max atom move = 1 0.0379081 Iterations, force evaluations = 56 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9131 | 2.9131 | 2.9131 | 0.0 | 99.50 Neigh | 0.0054719 | 0.0054719 | 0.0054719 | 0.0 | 0.19 Comm | 0.0054748 | 0.0054748 | 0.0054748 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003669 | | | 0.13 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7216 ave 7216 max 7216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85840 ave 85840 max 85840 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171680 ave 171680 max 171680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171680 Ave neighs/atom = 132.469 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14 | 14 | 14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -5521.9213 0 -5521.9213 -15931.398 15224.526 69 0 -5523.4146 0 -5523.4146 -1089.0471 15080.952 Loop time of 0.405688 on 1 procs for 13 steps with 1296 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5521.92134279 -5523.41102429 -5523.41458963 Force two-norm initial, final = 262.004 0.644244 Force max component initial, final = 252.988 0.352913 Final line search alpha, max atom move = 0.000148704 5.24797e-05 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40276 | 0.40276 | 0.40276 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002302 | | | 0.57 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7248 ave 7248 max 7248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85688 ave 85688 max 85688 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171376 ave 171376 max 171376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171376 Ave neighs/atom = 132.235 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 27 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) = 12.87 | 12.87 | 12.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5523.4146 0 -5523.4146 -1089.0471 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1296 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: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6180 ave 6180 max 6180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85952 ave 85952 max 85952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171904 ave 171904 max 171904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171904 Ave neighs/atom = 132.642 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) = 12.87 | 12.87 | 12.87 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 -5523.4146 -5523.4146 32.133787 92.051564 5.0984207 -1089.0471 -1089.0471 37.021953 -3338.9861 34.82285 2.3755409 937.59362 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1296 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: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6180 ave 6180 max 6180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85952 ave 85952 max 85952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171904 ave 171904 max 171904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171904 Ave neighs/atom = 132.642 Neighbor list builds = 0 Dangerous builds = 0 1296 -5523.4145896348 eV 2.37554087348099 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03