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 -36.6526 0) to (18.3245 36.6526 3.59373) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.22873 4.22873 3.59373 Created 210 atoms create_atoms CPU = 0.000158072 secs 210 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.22873 4.22873 3.59373 Created 210 atoms create_atoms CPU = 4.29153e-05 secs 210 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXcAXlOu/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXcAXlOu/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 = 6 21 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 4 atoms, new total = 416 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 = 6 21 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) = 11.11 | 11.11 | 11.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1696.2246 0 -1696.2246 96806.37 40 0 -1768.3406 0 -1768.3406 9045.8688 Loop time of 0.70982 on 1 procs for 40 steps with 416 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 = -1696.22455283 -1768.33935086 -1768.3406081 Force two-norm initial, final = 144.502 0.12995 Force max component initial, final = 40.0197 0.0361337 Final line search alpha, max atom move = 1 0.0361337 Iterations, force evaluations = 40 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70686 | 0.70686 | 0.70686 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018618 | 0.0018618 | 0.0018618 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0011 | | | 0.15 Nlocal: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3899 ave 3899 max 3899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27636 ave 27636 max 27636 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55272 ave 55272 max 55272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55272 Ave neighs/atom = 132.865 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.11 | 11.11 | 11.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -1768.3406 0 -1768.3406 9045.8688 4827.3852 46 0 -1768.4284 0 -1768.4284 289.78993 4853.2267 Loop time of 0.073066 on 1 procs for 6 steps with 416 atoms 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1768.3406081 -1768.4278358 -1768.42843069 Force two-norm initial, final = 40.1273 1.22964 Force max component initial, final = 33.8756 1.20133 Final line search alpha, max atom move = 0.000334683 0.000402066 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072337 | 0.072337 | 0.072337 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005441 | | | 0.74 Nlocal: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3949 ave 3949 max 3949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27500 ave 27500 max 27500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55000 ave 55000 max 55000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55000 Ave neighs/atom = 132.212 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 = 6 21 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) = 9.989 | 9.989 | 9.989 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1768.4284 0 -1768.4284 289.78993 Loop time of 9.53674e-07 on 1 procs for 0 steps with 416 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: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3949 ave 3949 max 3949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27488 ave 27488 max 27488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54976 ave 54976 max 54976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54976 Ave neighs/atom = 132.154 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) = 9.989 | 9.989 | 9.989 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 -1768.4284 -1768.4284 18.33124 73.305168 3.6116374 289.78993 289.78993 -396.73735 1298.5072 -32.400061 2.3188778 204.66518 Loop time of 9.53674e-07 on 1 procs for 0 steps with 416 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: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3949 ave 3949 max 3949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27488 ave 27488 max 27488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54976 ave 54976 max 54976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54976 Ave neighs/atom = 132.154 Neighbor list builds = 0 Dangerous builds = 0 416 -1768.42843068574 eV 2.31887778121428 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00