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 -45.7443 0) to (32.3436 45.7443 5.0823) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98955 6.2117 5.0823 Created 650 atoms create_atoms CPU = 0.000543118 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98955 6.2117 5.0823 Created 650 atoms create_atoms CPU = 0.000426054 secs 650 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXUrO5V5/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXUrO5V5/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 12 atoms, new total = 1288 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) = 13.96 | 13.96 | 13.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5399.2363 0 -5399.2363 31938.574 96 0 -5492.2149 0 -5492.2149 -6950.6158 Loop time of 4.81831 on 1 procs for 96 steps with 1288 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5399.23632112 -5492.20945472 -5492.21490999 Force two-norm initial, final = 174.489 0.246228 Force max component initial, final = 49.2638 0.0518674 Final line search alpha, max atom move = 1 0.0518674 Iterations, force evaluations = 96 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.794 | 4.794 | 4.794 | 0.0 | 99.49 Neigh | 0.0092421 | 0.0092421 | 0.0092421 | 0.0 | 0.19 Comm | 0.0089083 | 0.0089083 | 0.0089083 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006188 | | | 0.13 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6683 ave 6683 max 6683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85824 ave 85824 max 85824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171648 ave 171648 max 171648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171648 Ave neighs/atom = 133.267 Neighbor list builds = 2 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 : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.97 | 13.97 | 13.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -5492.2149 0 -5492.2149 -6950.6158 15038.868 99 0 -5492.2829 0 -5492.2829 -3576.5129 15007.144 Loop time of 0.153005 on 1 procs for 3 steps with 1288 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5492.21490999 -5492.27893033 -5492.28292665 Force two-norm initial, final = 61.9632 3.29018 Force max component initial, final = 57.8829 2.94819 Final line search alpha, max atom move = 9.37096e-05 0.000276273 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1521 | 0.1521 | 0.1521 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006945 | | | 0.45 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6711 ave 6711 max 6711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85802 ave 85802 max 85802 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171604 ave 171604 max 171604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171604 Ave neighs/atom = 133.233 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) = 12.85 | 12.85 | 12.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5492.2829 0 -5492.2829 -3576.5129 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6711 ave 6711 max 6711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85816 ave 85816 max 85816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171632 ave 171632 max 171632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171632 Ave neighs/atom = 133.255 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) = 12.85 | 12.85 | 12.85 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 -5492.2829 -5492.2829 32.268921 91.488597 5.0833105 -3576.5129 -3576.5129 -314.02501 -10262.172 -153.34137 2.3520645 486.25518 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6711 ave 6711 max 6711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85816 ave 85816 max 85816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171632 ave 171632 max 171632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171632 Ave neighs/atom = 133.255 Neighbor list builds = 0 Dangerous builds = 0 1288 -5492.2829266526 eV 2.35206452853899 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05