moebiusband/MD-Bench
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Update README.md with config.mk options

Browse Source 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti 2022-09-29 12:21:29 +02:00
parent 35a8e3eeb7
commit 880b82a86d
1 changed files with 28 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

33
README.md
View File

@ -1,13 +1,36 @@
# MD-Bench # 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 ## 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). Properly configure your building by changing `config.mk` file. The following options are available:
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. - **TAG:** Compiler tag (available options: GCC, CLANG, ICC, ONEAPI, NVCC).
4. Build the binary calling `make`. - **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 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. You have to call `make clean` before `make` if you changed the build settings.