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 +++++++++++++++++++++++