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 -51.3208 0) to (36.2873 51.3208 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9279 4.75166 4.03192 Created 650 atoms create_atoms CPU = 0.000635147 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9279 4.75166 4.03192 Created 650 atoms create_atoms CPU = 0.00048995 secs 650 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXdffnie/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXdffnie/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 = 11 30 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 = 1292 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 = 11 30 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) = 13.94 | 13.94 | 13.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5266.8495 0 -5266.8495 66637.007 25 0 -5517.4577 0 -5517.4577 -991.00248 Loop time of 0.967742 on 1 procs for 25 steps with 1292 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5266.84954676 -5517.45313916 -5517.45771434 Force two-norm initial, final = 533.042 0.240687 Force max component initial, final = 172.227 0.0422497 Final line search alpha, max atom move = 1 0.0422497 Iterations, force evaluations = 25 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96455 | 0.96455 | 0.96455 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001282 | | | 0.13 Nlocal: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7893 ave 7893 max 7893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87064 ave 87064 max 87064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174128 ave 174128 max 174128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174128 Ave neighs/atom = 134.774 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.94 | 13.94 | 13.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -5517.4577 0 -5517.4577 -991.00248 15017.245 28 0 -5517.5076 0 -5517.5076 381.52372 15004.897 Loop time of 0.154483 on 1 procs for 3 steps with 1292 atoms 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5517.45771434 -5517.50753135 -5517.50757926 Force two-norm initial, final = 47.8968 0.265786 Force max component initial, final = 44.8726 0.0525307 Final line search alpha, max atom move = 0.000612132 3.21557e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15333 | 0.15333 | 0.15333 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008757 | | | 0.57 Nlocal: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7871 ave 7871 max 7871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83816 ave 83816 max 83816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167632 ave 167632 max 167632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167632 Ave neighs/atom = 129.746 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 = 11 30 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) = 12.82 | 12.82 | 12.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5517.5076 0 -5517.5076 381.52372 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1292 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: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83928 ave 83928 max 83928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167856 ave 167856 max 167856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167856 Ave neighs/atom = 129.92 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) = 12.82 | 12.82 | 12.82 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 -5517.5076 -5517.5076 36.324223 102.64166 4.02451 381.52372 381.52372 -3.6621456 1151.7318 -3.4985237 2.3105893 546.35725 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1292 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: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83928 ave 83928 max 83928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167856 ave 167856 max 167856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167856 Ave neighs/atom = 129.92 Neighbor list builds = 0 Dangerous builds = 0 1292 -5517.50757926306 eV 2.31058927636376 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01