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 -49.4092 0) to (13.4465 49.4092 8.8028) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.76279 5.48951 5.86854 Created 508 atoms create_atoms CPU = 0.000394106 secs 508 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.76279 5.48951 5.86854 Created 508 atoms create_atoms CPU = 0.000270128 secs 508 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXnny8Ie/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXnny8Ie/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 = 4 29 3 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 16 atoms, new total = 1000 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 = 4 29 3 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) = 13.32 | 13.32 | 13.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4189.7959 0 -4189.7959 28670.32 64 0 -4258.3634 0 -4258.3634 -7534.4773 Loop time of 2.37187 on 1 procs for 64 steps with 1000 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 = -4189.79585605 -4258.36000079 -4258.36344596 Force two-norm initial, final = 131.179 0.209963 Force max component initial, final = 30.3055 0.0458448 Final line search alpha, max atom move = 1 0.0458448 Iterations, force evaluations = 64 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3618 | 2.3618 | 2.3618 | 0.0 | 99.57 Neigh | 0.0033381 | 0.0033381 | 0.0033381 | 0.0 | 0.14 Comm | 0.0037408 | 0.0037408 | 0.0037408 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003022 | | | 0.13 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4969 ave 4969 max 4969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66208 ave 66208 max 66208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132416 ave 132416 max 132416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132416 Ave neighs/atom = 132.416 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.33 | 13.33 | 13.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -4258.3634 0 -4258.3634 -7534.4773 11696.829 67 0 -4258.4825 0 -4258.4825 -780.64541 11647.507 Loop time of 0.0786741 on 1 procs for 3 steps with 1000 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4258.36344596 -4258.47828334 -4258.4825359 Force two-norm initial, final = 78.7566 3.3302 Force max component initial, final = 62.4288 3.08546 Final line search alpha, max atom move = 7.46406e-05 0.0002303 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07812 | 0.07812 | 0.07812 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004261 | | | 0.54 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5077 ave 5077 max 5077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66216 ave 66216 max 66216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132432 ave 132432 max 132432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132432 Ave neighs/atom = 132.432 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 = 4 29 3 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) = 12.2 | 12.2 | 12.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4258.4825 0 -4258.4825 -780.64541 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1000 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 | | 1.907e-06 | | |100.00 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5109 ave 5109 max 5109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66244 ave 66244 max 66244 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132488 ave 132488 max 132488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132488 Ave neighs/atom = 132.488 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) = 12.2 | 12.2 | 12.2 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 -4258.4825 -4258.4825 13.412229 98.818403 8.7880843 -780.64541 -780.64541 -168.82867 -2596.8188 423.71121 2.3560639 402.54671 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1000 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: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5109 ave 5109 max 5109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66244 ave 66244 max 66244 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132488 ave 132488 max 132488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132488 Ave neighs/atom = 132.488 Neighbor list builds = 0 Dangerous builds = 0 1000 -4258.48253590169 eV 2.3560639055487 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02