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 -41.9038 0) to (14.8142 41.9038 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.84072 4.65566 4.03192 Created 218 atoms create_atoms CPU = 0.000211954 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.84072 4.65566 4.03192 Created 218 atoms create_atoms CPU = 9.799e-05 secs 218 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXWPJq02/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXWPJq02/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 24 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 = 428 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 24 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) = 11.24 | 11.24 | 11.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1754.3876 0 -1754.3876 54996.129 47 0 -1824.3286 0 -1824.3286 -7784.9101 Loop time of 0.651818 on 1 procs for 47 steps with 428 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1754.38756156 -1824.32714471 -1824.32863395 Force two-norm initial, final = 249.191 0.14155 Force max component initial, final = 86.572 0.0287108 Final line search alpha, max atom move = 1 0.0287108 Iterations, force evaluations = 47 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64684 | 0.64684 | 0.64684 | 0.0 | 99.24 Neigh | 0.0017869 | 0.0017869 | 0.0017869 | 0.0 | 0.27 Comm | 0.0020471 | 0.0020471 | 0.0020471 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001144 | | | 0.18 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3926 ave 3926 max 3926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26988 ave 26988 max 26988 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53976 ave 53976 max 53976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53976 Ave neighs/atom = 126.112 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.24 | 11.24 | 11.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -1824.3286 0 -1824.3286 -7784.9101 5005.8109 50 0 -1824.3569 0 -1824.3569 -2812.3948 4990.8392 Loop time of 0.053277 on 1 procs for 3 steps with 428 atoms 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1824.32863395 -1824.35682182 -1824.35687 Force two-norm initial, final = 26.6453 0.160515 Force max component initial, final = 19.9299 0.0480364 Final line search alpha, max atom move = 0.0020808 9.9954e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052735 | 0.052735 | 0.052735 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004082 | | | 0.77 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3910 ave 3910 max 3910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27124 ave 27124 max 27124 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54248 ave 54248 max 54248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54248 Ave neighs/atom = 126.748 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 24 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) = 10.11 | 10.11 | 10.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1824.3569 0 -1824.3569 -2812.3948 Loop time of 1.19209e-06 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3910 ave 3910 max 3910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27326 ave 27326 max 27326 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54652 ave 54652 max 54652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54652 Ave neighs/atom = 127.692 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) = 10.11 | 10.11 | 10.11 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 -1824.3569 -1824.3569 14.79145 83.807612 4.0260518 -2812.3948 -2812.3948 2.0413899 -8423.8275 -15.39837 2.3348585 355.91525 Loop time of 9.53674e-07 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3910 ave 3910 max 3910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27326 ave 27326 max 27326 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54652 ave 54652 max 54652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54652 Ave neighs/atom = 127.692 Neighbor list builds = 0 Dangerous builds = 0 428 -1824.35686999629 eV 2.33485854559945 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00