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 -63.4815 0) to (36.649 63.4815 6.22452) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63831 5.69674 6.22452 Created 1251 atoms create_atoms CPU = 0.000864983 secs 1251 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63831 5.69674 6.22452 Created 1251 atoms create_atoms CPU = 0.00075984 secs 1251 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXbIJFcz/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXbIJFcz/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 37 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 22 atoms, new total = 2480 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 37 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) = 18.44 | 18.44 | 18.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10481.794 0 -10481.794 12272.868 49 0 -10564.596 0 -10564.596 -5897.5737 Loop time of 4.48298 on 1 procs for 49 steps with 2480 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 = -10481.7937092 -10564.5873946 -10564.5957688 Force two-norm initial, final = 139.037 0.381818 Force max component initial, final = 23.8542 0.0934697 Final line search alpha, max atom move = 1 0.0934697 Iterations, force evaluations = 49 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4718 | 4.4718 | 4.4718 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063159 | 0.0063159 | 0.0063159 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004859 | | | 0.11 Nlocal: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10105 ave 10105 max 10105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164430 ave 164430 max 164430 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328860 ave 328860 max 328860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328860 Ave neighs/atom = 132.605 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.45 | 18.45 | 18.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -10564.596 0 -10564.596 -5897.5737 28963.111 52 0 -10564.712 0 -10564.712 -1737.4295 28887.994 Loop time of 0.323307 on 1 procs for 3 steps with 2480 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10564.5957688 -10564.7120964 -10564.7123494 Force two-norm initial, final = 124.334 0.403058 Force max component initial, final = 97.7243 0.0907066 Final line search alpha, max atom move = 0.000327682 2.97229e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32171 | 0.32171 | 0.32171 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001256 | | | 0.39 Nlocal: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10107 ave 10107 max 10107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164748 ave 164748 max 164748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 329496 ave 329496 max 329496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329496 Ave neighs/atom = 132.861 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 37 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) = 17.33 | 17.33 | 17.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10564.712 0 -10564.712 -1737.4295 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2480 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: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10113 ave 10113 max 10113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164790 ave 164790 max 164790 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 329580 ave 329580 max 329580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329580 Ave neighs/atom = 132.895 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) = 17.33 | 17.33 | 17.33 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 -10564.712 -10564.712 36.612011 126.96301 6.2146488 -1737.4295 -1737.4295 -4.6034173 -5206.2214 -1.4636429 2.308227 1099.6483 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2480 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: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10113 ave 10113 max 10113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164790 ave 164790 max 164790 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 329580 ave 329580 max 329580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329580 Ave neighs/atom = 132.895 Neighbor list builds = 0 Dangerous builds = 0 2480 -10564.7123494135 eV 2.30822695032074 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05