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 -61.1577 0) to (43.2422 61.1577 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.82771 6.97366 5.72756 Created 916 atoms create_atoms CPU = 0.000516176 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.82771 6.97366 5.72756 Created 916 atoms create_atoms CPU = 0.000411034 secs 916 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXiTspoM/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXiTspoM/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 = 13 35 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 24 atoms, new total = 1808 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 = 13 35 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) = 14.14 | 14.14 | 14.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6016.568 0 -6016.568 1394.6803 61 0 -6048.8538 0 -6048.8538 -5095.8257 Loop time of 3.19212 on 1 procs for 61 steps with 1808 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6016.56800081 -6048.84817677 -6048.85384145 Force two-norm initial, final = 26.1996 0.233166 Force max component initial, final = 5.51678 0.03362 Final line search alpha, max atom move = 1 0.03362 Iterations, force evaluations = 61 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1764 | 3.1764 | 3.1764 | 0.0 | 99.51 Neigh | 0.005408 | 0.005408 | 0.005408 | 0.0 | 0.17 Comm | 0.0057149 | 0.0057149 | 0.0057149 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004558 | | | 0.14 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70900 ave 70900 max 70900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141800 ave 141800 max 141800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141800 Ave neighs/atom = 78.4292 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.17 | 14.17 | 14.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -6048.8538 0 -6048.8538 -5095.8257 30294.125 65 0 -6049.0596 0 -6049.0596 -1274.8839 30142.645 Loop time of 0.219631 on 1 procs for 4 steps with 1808 atoms 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6048.85384145 -6049.05915463 -6049.05959234 Force two-norm initial, final = 114.911 0.244488 Force max component initial, final = 85.3653 0.0346211 Final line search alpha, max atom move = 0.000439611 1.52198e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21815 | 0.21815 | 0.21815 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001156 | | | 0.53 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7530 ave 7530 max 7530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71608 ave 71608 max 71608 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143216 ave 143216 max 143216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143216 Ave neighs/atom = 79.2124 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 = 13 35 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) = 13.08 | 13.08 | 13.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6049.0596 0 -6049.0596 -1274.8839 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7530 ave 7530 max 7530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72856 ave 72856 max 72856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145712 ave 145712 max 145712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145712 Ave neighs/atom = 80.5929 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) = 13.08 | 13.08 | 13.08 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 -6049.0596 -6049.0596 43.152007 122.31539 5.7108303 -1274.8839 -1274.8839 -1.8363866 -3822.4355 -0.37978651 2.6044496 815.10773 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7530 ave 7530 max 7530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72856 ave 72856 max 72856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145712 ave 145712 max 145712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145712 Ave neighs/atom = 80.5929 Neighbor list builds = 0 Dangerous builds = 0 1808 -6049.05959234047 eV 2.60444963344195 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03