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 = 3.62 3.62 3.62 Created orthogonal box = (0 -58.8217 0) to (12.0062 58.8217 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.45736 5.34709 5.91144 Created 530 atoms create_atoms CPU = 0.000405788 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.45736 5.34709 5.91144 Created 530 atoms create_atoms CPU = 0.000251055 secs 530 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXi4JMRx/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXi4JMRx/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 = 4 34 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 12 atoms, new total = 1048 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 = 4 34 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) = 13.53 | 13.53 | 13.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3681.5326 0 -3681.5326 3172.0655 52 0 -3698.3419 0 -3698.3419 -5289.702 Loop time of 1.9703 on 1 procs for 52 steps with 1048 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3681.5325579 -3698.33946067 -3698.34186136 Force two-norm initial, final = 30.2307 0.156171 Force max component initial, final = 9.08683 0.0302381 Final line search alpha, max atom move = 1 0.0302381 Iterations, force evaluations = 52 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9649 | 1.9649 | 1.9649 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030313 | 0.0030313 | 0.0030313 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002383 | | | 0.12 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5532 ave 5532 max 5532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69314 ave 69314 max 69314 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138628 ave 138628 max 138628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138628 Ave neighs/atom = 132.279 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.53 | 13.53 | 13.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -3698.3419 0 -3698.3419 -5289.702 12524.384 55 0 -3698.4165 0 -3698.4165 -464.07982 12480.155 Loop time of 0.0870471 on 1 procs for 3 steps with 1048 atoms 103.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3698.34186136 -3698.41418717 -3698.41654058 Force two-norm initial, final = 57.9523 2.53968 Force max component initial, final = 47.0655 2.2391 Final line search alpha, max atom move = 0.00016721 0.000374399 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086486 | 0.086486 | 0.086486 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004277 | | | 0.49 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5265 ave 5265 max 5265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69394 ave 69394 max 69394 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138788 ave 138788 max 138788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138788 Ave neighs/atom = 132.431 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 = 4 34 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) = 12.4 | 12.4 | 12.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3698.4165 0 -3698.4165 -464.07982 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5265 ave 5265 max 5265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69406 ave 69406 max 69406 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138812 ave 138812 max 138812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138812 Ave neighs/atom = 132.454 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) = 12.4 | 12.4 | 12.4 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 -3698.4165 -3698.4165 11.974846 117.64332 8.8589608 -464.07982 -464.07982 151.8885 -1831.3136 287.1856 2.2642422 425.87535 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1048 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 | | 2.146e-06 | | |100.00 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5265 ave 5265 max 5265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69406 ave 69406 max 69406 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138812 ave 138812 max 138812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138812 Ave neighs/atom = 132.454 Neighbor list builds = 0 Dangerous builds = 0 1048 -3698.41654057656 eV 2.26424223308858 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02