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 = 2.851 2.851 2.851 Created orthogonal box = (0 -29.0774 0) to (14.5373 29.0774 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.35476 3.35476 2.851 Created 106 atoms create_atoms CPU = 0.000168085 secs 106 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.35476 3.35476 2.851 Created 106 atoms create_atoms CPU = 3.38554e-05 secs 106 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXIzSJLj/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXIzSJLj/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 = 5 17 1 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 = 204 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 = 5 17 1 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) = 10.48 | 10.48 | 10.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -856.1576 0 -856.1576 13127.183 54 0 -869.21355 0 -869.21355 -23265.122 Loop time of 0.449453 on 1 procs for 54 steps with 204 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -856.157602855 -869.212869578 -869.213547413 Force two-norm initial, final = 34.5366 0.0905009 Force max component initial, final = 8.67101 0.0228997 Final line search alpha, max atom move = 1 0.0228997 Iterations, force evaluations = 54 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44539 | 0.44539 | 0.44539 | 0.0 | 99.10 Neigh | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.18 Comm | 0.0021689 | 0.0021689 | 0.0021689 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001085 | | | 0.24 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12508 ave 12508 max 12508 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 122.627 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.48 | 10.48 | 10.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -869.21355 0 -869.21355 -23265.122 2410.2776 66 0 -869.51894 0 -869.51894 667.50157 2374.7149 Loop time of 0.0440962 on 1 procs for 12 steps with 204 atoms 113.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -869.213547413 -869.518554042 -869.518937689 Force two-norm initial, final = 55.1506 1.08111 Force max component initial, final = 43.3031 1.04113 Final line search alpha, max atom move = 0.000714872 0.000744271 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043365 | 0.043365 | 0.043365 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005345 | | | 1.21 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2513 ave 2513 max 2513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12636 ave 12636 max 12636 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 123.882 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 = 5 17 1 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) = 9.351 | 9.351 | 9.351 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -869.51894 0 -869.51894 667.50157 Loop time of 9.53674e-07 on 1 procs for 0 steps with 204 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: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2513 ave 2513 max 2513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12994 ave 12994 max 12994 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25988 ave 25988 max 25988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25988 Ave neighs/atom = 127.392 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) = 9.351 | 9.351 | 9.351 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 -869.51894 -869.51894 14.485245 58.154898 2.8190276 667.50157 667.50157 699.91334 1174.8894 127.70201 2.3655785 162.92306 Loop time of 1.90735e-06 on 1 procs for 0 steps with 204 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: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2513 ave 2513 max 2513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12994 ave 12994 max 12994 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25988 ave 25988 max 25988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25988 Ave neighs/atom = 127.392 Neighbor list builds = 0 Dangerous builds = 0 204 -869.518937689381 eV 2.36557849430786 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00