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@@ -1,13 +1,36 @@
 # MD-Bench
 
-A simple, sequential  C implementation short range MD algorithms.
+A generic proxy-app toolbox for state-of-the-art molecular dynamics 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`.
+Properly configure your building by changing `config.mk` file. The following options are available:
+
+- **TAG:** Compiler tag (available options: GCC, CLANG, ICC, ONEAPI, NVCC).
+- **ISA:** Instruction set (available options: SSE, AVX, AVX2, AVX512).
+- **MASK\_REGISTERS:** Use AVX512 mask registers (always true when ISA is set to AVX512).
+- **OPT\_SCHEME:** Optimization algorithm (available options: lammps, gromacs).
+- **ENABLE\_LIKWID:** Enable likwid to make use of HPM counters.
+- **DATA\_TYPE:** Floating-point precision (available options: SP, DP).
+- **DATA\_LAYOUT:** Data layout for atom vector properties (available options: AOS, SOA).
+- **ASM\_SYNTAX:** Assembly syntax to use when generating assembly files (available options: ATT, INTEL).
+- **DEBUG:** Toggle debug mode.
+- **EXPLICIT\_TYPES:** Explicitly store and load atom types.
+- **MEM\_TRACER:** Trace memory addresses for cache simulator.
+- **INDEX\_TRACER:** Trace indexes and distances for gather-md.
+- **COMPUTE\_STATS:** Compute statistics.
+
+Configurations for LAMMPS Verlet Lists optimization scheme:
+- **ENABLE\_OMP\_SIMD:** Use omp simd pragma on half neighbor-lists kernels.
+- **USE\_SIMD\_KERNEL:** Compile kernel with explicit SIMD intrinsics.
+
+Configurations for GROMACS MxN optimization scheme:
+- **USE\_REFERENCE\_VERSION:** Use reference version (only for correction purposes).
+- **XTC\_OUTPUT:** Enable XTC output.
+- **HALF\_NEIGHBOR\_LISTS\_CHECK\_CJ:** Check if j-clusters are local when decreasing the reaction force.
+
+Configurations for CUDA:
+- **USE\_CUDA\_HOST\_MEMORY:** Use CUDA host memory to optimize host-device transfers.
 
 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.