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README.md

MD-Bench

A simple, sequential C implementation short range MD algorithms.

Build instructions for the lammps variant

  1. Open config.mk and edit the TAG value according to the tool chain used. Currently supported is GCC, CLANG (LLVM), and ICC (Intel).
  2. Change DATA_LAYOUT and DATA_TYPE if desired in config.mk.
  3. Open and adapt the compiler flags in <include_<TOOLCHAIN>.mk, e.g. in include_ICC.mk for the Intel tool chain.
  4. Build the binary calling make.

You can clean intermediate build results with make clean, and all build results with make distclean. You have to call make clean before make if you changed the build settings.

Configuration

Currently all settings apart from the options described below are hard-coded in main.c.

Run the benchmark

Without any options 200 steps with system size 32x32x32 is used.

The default can be changed using the following options:

-n / --nsteps <int>:  set number of timesteps for simulation
-nx/-ny/-nz <int>:    set linear dimension of systembox in x/y/z direction