These example scripts can be run with the USER-INTEL package, assuming you built LAMMPS with the package, either for CPU-only or with Intel Xeon Phi coprocessor support.

If you run in another directory, please edit the read_data line to point to the data.rhodo file. This is included in the LAMMPS distribution in the 'bench' directory.

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Expected times are the expected LOOP times based on runs using dual-socket Intel Xeon processor E5-2697 V2 with Intel Xeon Phi coprocessor 7120P. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

TO RUN WITHOUT A PACKAGE:

mpirun -np 48 ../../src/lmp_YOUR_MACHINE -in in.intel.rhodo -log none -v b 0 -v s off mpirun -np 48 ../../src/lmp_YOUR_MACHINE -in in.intel.lc -log none -v b 0 -v s off

TO RUN WITH OMP PACKAGE

env OMP_NUM_THREADS=2 mpirun -np 24 ../../src/lmp_YOUR_MACHINE -in in.intel.rhodo -log none -v b 0 -v s omp +++++++++++++++++++++++ + EXPECTED TIME: 20.33s +++++++++++++++++++++++

env OMP_NUM_THREADS=1 mpirun -np 48 ../../src/lmp_YOUR_MACHINE -in in.intel.lc -log none -v b 0 -v s omp +++++++++++++++++++++++ + EXPECTED TIME: 19.92s +++++++++++++++++++++++

TO RUN WITH INTEL+OMP PACKAGE WITHOUT OFFLOAD:

env OMP_NUM_THREADS=2 mpirun -np 24 ../../src/lmp_YOUR_MACHINE -in in.intel.rhodo -log none -v b 0 -v s intel +++++++++++++++++++++++ + EXPECTED TIME: 16.94s +++++++++++++++++++++++

env OMP_NUM_THREADS=2 mpirun -np 24 ../../src/lmp_YOUR_MACHINE -in in.intel.lc -log none -v b 0 -v s intel +++++++++++++++++++++++ + EXPECTED TIME: 5.80s +++++++++++++++++++++++

TO RUN WITH INTEL+OMP PACKAGE WITH OFFLOAD TO XEON PHI (AUTO-BALANCED):

env OMP_NUM_THREADS=1 mpirun -np 24 ../../src/lmp_YOUR_MACHINE -in in.intel.rhodo -log none -v b -1 -v s intel +++++++++++++++++++++++ + EXPECTED TIME: 12.31s +++++++++++++++++++++++

env OMP_NUM_THREADS=1 mpirun -np 24 ../../src/lmp_YOUR_MACHINE -in in.intel.lc -log none -v b -1 -v s intel +++++++++++++++++++++++ + EXPECTED TIME: 4.00s +++++++++++++++++++++++

TO RUN WITH INTEL+OMP PACKAGE WITH OFFLOAD TO XEON PHI (FIXED BALANCE):

env OMP_NUM_THREADS=1 mpirun -np 24 ../../src/lmp_YOUR_MACHINE -in in.intel.rhodo -log none -v b 0.68 -v s intel +++++++++++++++++++++++ + EXPECTED TIME: 11.40s +++++++++++++++++++++++

env OMP_NUM_THREADS=1 mpirun -np 24 ../../src/lmp_YOUR_MACHINE -in in.intel.lc -log none -v b 0.53 -v s intel +++++++++++++++++++++++ + EXPECTED TIME: 3.93s +++++++++++++++++++++++