GROMACS modification: No
I’m trying to builld the sycl version of gromacs using intel-llvm compiler with cuda backend.
The cmake options are:
$ cmake …
However, gmx binary failed to regconized V100: #0: name: Tesla V100-PCIE-32GB, vendor: NVIDIA Corporation, device version: 0.0, status: incompatible (please recompile with correct GMX_OPENCL_NB_CLUSTER_SIZE of 4) #1: name: SYCL host device, vendor: , device version: 1.2, status: incompatible
As I understand -DGMX_OPENCL_NB_CLUSTER_SIZE=4 is reserved for Intel GPUs.
If someone has successfully build SYCL version, I appreciate some of your insights.
in cmake/gmxManageSYCL.cmake add -fsycl-targets=nvptx64-nvidia-cuda-sycldevice after -fsycl
Because it is still work-in-progress it isn’t optimized yet and the current performance reflects that.
As always any user is invited to help with the effort to improve GROMACS. Let us know if you are interested.
You need the cmake option -DGMX_GPU_NB_CLUSTER_SIZE=8
You need the environment variable GMX_GPU_DISABLE_COMPATIBILITY_CHECK=1 when running mdrun
If you interest is a fair performance comparison you want to wait until it is properly working. It just started to barely work and we haven’t yet done the work to optimize for performance. We expect a lot of performance improvements over the next few months. Those will be included in the next GROMACS release with the first beta release scheduled for around September.