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 = 3.62 3.62 3.62 Created orthogonal box = (0 -68.3056 0) to (34.151 68.3056 3.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.98835 4.98835 3.62 Created 713 atoms create_atoms CPU = 0.000375032 secs 713 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.98835 4.98835 3.62 Created 713 atoms create_atoms CPU = 0.000252962 secs 713 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXqShClz/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXqShClz/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 40 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 11 atoms, new total = 1415 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 40 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) = 14.25 | 14.25 | 14.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4973.1147 0 -4973.1147 4009.8769 37 0 -4996.6571 0 -4996.6571 -4120.1103 Loop time of 1.71017 on 1 procs for 37 steps with 1415 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4973.11469849 -4996.65282314 -4996.65706336 Force two-norm initial, final = 32.356 0.211717 Force max component initial, final = 10.4279 0.075377 Final line search alpha, max atom move = 1 0.075377 Iterations, force evaluations = 37 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6996 | 1.6996 | 1.6996 | 0.0 | 99.38 Neigh | 0.0055768 | 0.0055768 | 0.0055768 | 0.0 | 0.33 Comm | 0.0029855 | 0.0029855 | 0.0029855 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001981 | | | 0.12 Nlocal: 1415 ave 1415 max 1415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8469 ave 8469 max 8469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93861 ave 93861 max 93861 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187722 ave 187722 max 187722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187722 Ave neighs/atom = 132.666 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -4996.6571 0 -4996.6571 -4120.1103 16888.797 40 0 -4996.7311 0 -4996.7311 -83.881168 16838.958 Loop time of 0.181102 on 1 procs for 3 steps with 1415 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4996.65706336 -4996.72614956 -4996.73109996 Force two-norm initial, final = 65.3774 0.225855 Force max component initial, final = 51.2733 0.064404 Final line search alpha, max atom move = 0.000140819 9.06932e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17992 | 0.17992 | 0.17992 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009062 | | | 0.50 Nlocal: 1415 ave 1415 max 1415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93900 ave 93900 max 93900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187800 ave 187800 max 187800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187800 Ave neighs/atom = 132.721 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 40 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) = 13.13 | 13.13 | 13.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4996.7311 0 -4996.7311 -83.881168 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1415 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: 1415 ave 1415 max 1415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93914 ave 93914 max 93914 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187828 ave 187828 max 187828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187828 Ave neighs/atom = 132.741 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) = 13.13 | 13.13 | 13.13 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 -4996.7311 -4996.7311 34.139658 136.61129 3.6105177 -83.881168 -83.881168 -0.29709676 -253.12366 1.7772534 2.2769891 467.92843 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1415 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: 1415 ave 1415 max 1415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93914 ave 93914 max 93914 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187828 ave 187828 max 187828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187828 Ave neighs/atom = 132.741 Neighbor list builds = 0 Dangerous builds = 0 1415 -4996.73109996358 eV 2.27698913087167 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02