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 -66.2687 0) to (33.1325 66.2687 3.59373) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.06733 5.06733 3.59373 Created 682 atoms create_atoms CPU = 0.000355959 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.06733 5.06733 3.59373 Created 682 atoms create_atoms CPU = 0.000214815 secs 682 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXiYPke7/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXiYPke7/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 38 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 6 atoms, new total = 1358 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 38 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) = 14.11 | 14.11 | 14.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5671.8275 0 -5671.8275 46042.056 131 0 -5793.3619 0 -5793.3619 3.0156422 Loop time of 6.58803 on 1 procs for 131 steps with 1358 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 = -5671.82750461 -5793.35764996 -5793.3619266 Force two-norm initial, final = 115.233 0.286827 Force max component initial, final = 32.0834 0.0905544 Final line search alpha, max atom move = 1 0.0905544 Iterations, force evaluations = 131 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5579 | 6.5579 | 6.5579 | 0.0 | 99.54 Neigh | 0.010287 | 0.010287 | 0.010287 | 0.0 | 0.16 Comm | 0.012084 | 0.012084 | 0.012084 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007758 | | | 0.12 Nlocal: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8245 ave 8245 max 8245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90726 ave 90726 max 90726 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181452 ave 181452 max 181452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181452 Ave neighs/atom = 133.617 Neighbor list builds = 2 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 : 131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.12 | 14.12 | 14.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131 0 -5793.3619 0 -5793.3619 3.0156422 15781.145 135 0 -5793.4434 0 -5793.4434 -746.09476 15788.307 Loop time of 0.130768 on 1 procs for 4 steps with 1358 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 = -5793.3619266 -5793.44333681 -5793.44338916 Force two-norm initial, final = 39.5445 0.935437 Force max component initial, final = 29.4235 0.83958 Final line search alpha, max atom move = 0.000867613 0.00072843 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1298 | 0.1298 | 0.1298 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007272 | | | 0.56 Nlocal: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8244 ave 8244 max 8244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90764 ave 90764 max 90764 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181528 ave 181528 max 181528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181528 Ave neighs/atom = 133.673 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 38 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) = 12.99 | 12.99 | 12.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5793.4434 0 -5793.4434 -746.09476 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1358 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: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8258 ave 8258 max 8258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90758 ave 90758 max 90758 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181516 ave 181516 max 181516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181516 Ave neighs/atom = 133.664 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) = 12.99 | 12.99 | 12.99 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 -5793.4434 -5793.4434 33.045794 132.53737 3.6047987 -746.09476 -746.09476 -84.976398 -2124.4053 -28.902584 2.314188 157.12654 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1358 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: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8258 ave 8258 max 8258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90758 ave 90758 max 90758 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181516 ave 181516 max 181516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181516 Ave neighs/atom = 133.664 Neighbor list builds = 0 Dangerous builds = 0 1358 -5793.44338915768 eV 2.31418804029054 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06