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 -49.2744 0) to (24.6352 49.2744 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.66071 4.66071 4.05 Created 298 atoms create_atoms CPU = 0.000247955 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.66071 4.66071 4.05 Created 298 atoms create_atoms CPU = 9.08375e-05 secs 298 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXgMmQw1/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXgMmQw1/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 = 8 29 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 = 588 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 = 8 29 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) = 11.19 | 11.19 | 11.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1950.4003 0 -1950.4003 5245.5369 23 0 -1964.2145 0 -1964.2145 -1962.0966 Loop time of 0.386686 on 1 procs for 23 steps with 588 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1950.40033293 -1964.21262436 -1964.21450501 Force two-norm initial, final = 17.2156 0.107296 Force max component initial, final = 5.03308 0.010789 Final line search alpha, max atom move = 1 0.010789 Iterations, force evaluations = 23 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38507 | 0.38507 | 0.38507 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006921 | | | 0.18 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3664 ave 3664 max 3664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22960 ave 22960 max 22960 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45920 ave 45920 max 45920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45920 Ave neighs/atom = 78.0952 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.2 | 11.2 | 11.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -1964.2145 0 -1964.2145 -1962.0966 9832.4607 27 0 -1964.2367 0 -1964.2367 -115.43305 9808.8434 Loop time of 0.0777419 on 1 procs for 4 steps with 588 atoms 102.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1964.21450501 -1964.23659724 -1964.23670114 Force two-norm initial, final = 18.9417 0.122222 Force max component initial, final = 17.2141 0.01745 Final line search alpha, max atom move = 0.000647536 1.12995e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077046 | 0.077046 | 0.077046 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005209 | | | 0.67 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3652 ave 3652 max 3652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23280 ave 23280 max 23280 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46560 ave 46560 max 46560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46560 Ave neighs/atom = 79.1837 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 = 8 29 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) = 10.08 | 10.08 | 10.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1964.2367 0 -1964.2367 -115.43305 Loop time of 1.19209e-06 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46672 ave 46672 max 46672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46672 Ave neighs/atom = 79.3741 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) = 10.08 | 10.08 | 10.08 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 -1964.2367 -1964.2367 24.643068 98.548833 4.0389785 -115.43305 -115.43305 -2.0537181 -345.76963 1.5242009 2.5360295 235.14441 Loop time of 1.90735e-06 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46672 ave 46672 max 46672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46672 Ave neighs/atom = 79.3741 Neighbor list builds = 0 Dangerous builds = 0 588 -1964.23670113897 eV 2.53602948888969 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00