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 -73.3527 0) to (25.9326 73.3527 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.95754 6.26147 5.72756 Created 658 atoms create_atoms CPU = 0.000620127 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.95754 6.26147 5.72756 Created 658 atoms create_atoms CPU = 0.000486851 secs 658 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXhRaev2/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXhRaev2/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 42 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 12 atoms, new total = 1304 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 42 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) = 13.26 | 13.26 | 13.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4343.4052 0 -4343.4052 1838.0365 33 0 -4364.2274 0 -4364.2274 -2934.1121 Loop time of 1.14874 on 1 procs for 33 steps with 1304 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 = -4343.40521757 -4364.22324102 -4364.2274337 Force two-norm initial, final = 24.1923 0.186151 Force max component initial, final = 5.86439 0.0229747 Final line search alpha, max atom move = 1 0.0229747 Iterations, force evaluations = 33 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1446 | 1.1446 | 1.1446 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024016 | 0.0024016 | 0.0024016 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001747 | | | 0.15 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6466 ave 6466 max 6466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50786 ave 50786 max 50786 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101572 ave 101572 max 101572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101572 Ave neighs/atom = 77.8926 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.28 | 13.28 | 13.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -4364.2274 0 -4364.2274 -2934.1121 21790.271 36 0 -4364.2951 0 -4364.2951 -331.43675 21716.4 Loop time of 0.148712 on 1 procs for 3 steps with 1304 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4364.2274337 -4364.29498744 -4364.29513174 Force two-norm initial, final = 56.0023 0.189495 Force max component initial, final = 41.1763 0.0301866 Final line search alpha, max atom move = 0.000931111 2.81071e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14762 | 0.14762 | 0.14762 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008302 | | | 0.56 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6417 ave 6417 max 6417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51610 ave 51610 max 51610 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103220 ave 103220 max 103220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103220 Ave neighs/atom = 79.1564 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 42 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) = 12.16 | 12.16 | 12.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4364.2951 0 -4364.2951 -331.43675 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6424 ave 6424 max 6424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51952 ave 51952 max 51952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103904 ave 103904 max 103904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103904 Ave neighs/atom = 79.681 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) = 12.16 | 12.16 | 12.16 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 -4364.2951 -4364.2951 25.894775 146.70531 5.7164954 -331.43675 -331.43675 -2.2238339 -992.30756 0.22113824 2.5963871 448.73782 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6424 ave 6424 max 6424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51952 ave 51952 max 51952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103904 ave 103904 max 103904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103904 Ave neighs/atom = 79.681 Neighbor list builds = 0 Dangerous builds = 0 1304 -4364.29513174185 eV 2.59638705893131 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01