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 -56.5977 0) to (34.6567 56.5977 8.8028) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58979 5.47685 5.86854 Created 1494 atoms create_atoms CPU = 0.000510931 secs 1494 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58979 5.47685 5.86854 Created 1494 atoms create_atoms CPU = 0.000360966 secs 1494 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXFYoiYi/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXFYoiYi/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 33 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 36 atoms, new total = 2952 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 33 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) = 19.2 | 19.2 | 19.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12485.008 0 -12485.008 9577.5914 31 0 -12580.467 0 -12580.467 -9577.9327 Loop time of 3.14235 on 1 procs for 31 steps with 2952 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 = -12485.0075635 -12580.4584014 -12580.4669635 Force two-norm initial, final = 129.025 0.363448 Force max component initial, final = 18.2916 0.0420627 Final line search alpha, max atom move = 1 0.0420627 Iterations, force evaluations = 31 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1357 | 3.1357 | 3.1357 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031126 | 0.0031126 | 0.0031126 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003575 | | | 0.11 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9074 ave 9074 max 9074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195270 ave 195270 max 195270 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390540 ave 390540 max 390540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390540 Ave neighs/atom = 132.297 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 19.6 | 19.6 | 19.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -12580.467 0 -12580.467 -9577.9327 34533.177 35 0 -12580.712 0 -12580.712 -4518.9844 34423.599 Loop time of 0.477269 on 1 procs for 4 steps with 2952 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12580.4669635 -12580.7099355 -12580.7119343 Force two-norm initial, final = 184.564 0.400429 Force max component initial, final = 163.211 0.0553193 Final line search alpha, max atom move = 6.00181e-05 3.32016e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47519 | 0.47519 | 0.47519 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001686 | | | 0.35 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9099 ave 9099 max 9099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196230 ave 196230 max 196230 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 392460 ave 392460 max 392460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392460 Ave neighs/atom = 132.947 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 33 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) = 18.86 | 18.86 | 18.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12580.712 0 -12580.712 -4518.9844 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9099 ave 9099 max 9099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196254 ave 196254 max 196254 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 392508 ave 392508 max 392508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392508 Ave neighs/atom = 132.963 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) = 18.86 | 18.86 | 18.86 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 -12580.712 -12580.712 34.643286 113.19539 8.7782599 -4518.9844 -4518.9844 -2.5737322 -13552.282 -2.096966 2.3220554 940.1913 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9099 ave 9099 max 9099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196254 ave 196254 max 196254 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 392508 ave 392508 max 392508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392508 Ave neighs/atom = 132.963 Neighbor list builds = 0 Dangerous builds = 0 2952 -12580.7119342795 eV 2.32205542080956 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04