AutoDock-GPU VS AdaptiveCpp

I think you receive dumped output. I guess it will be solved by the newer versions of Autodock. Try optimized source code instead of the binary version (probably) installed by your package manager.

Sapphire Rapids is a CPU.

AMD's primary focus for a GPU software ecosystem these days seems to be implementing CUDA with s/cuda/hip, so AMD directly supports and encourages running GPU software written in CUDA on AMD GPUs.

The only implementation for sycl on AMD GPUs that I can find is a hobby project that apparently is not allowed to use either the 'hip' or 'sycl' names. https://github.com/AdaptiveCpp/AdaptiveCpp

Not natively, but AdaptiveCpp (previously hiSycl, then OpenSycl) has a single source single compiler pass, where they basically store LLVM IR as an intermediate representation.

https://github.com/AdaptiveCpp/AdaptiveCpp/blob/develop/doc/...

Performance penalty was within ew precents, at least according to the paper (figure 9 and 10)

AdaptiveCpp (formerly known as hipSYCL) is an independent, open source, clang-based heterogeneous C++ compiler project. I thought some of you might be interested in knowing that we recently added support to offload standard C++ parallel STL algorithms to GPUs from all major vendors. E.g.:

In fact SYCL was initially called hipSYCL because it is based on AMD's ROCm/HIP. AMD had hipSYCL code running on the Frontier supercomputer four years ago at least and continues to support it.

Apple Silicon support through Metal is something that is actively discussed in hipSYCL. See https://github.com/illuhad/hipSYCL/issues/864 https://github.com/illuhad/hipSYCL/issues/460 (loooong discussion)

But really, the DPC++ part of oneAPI (which is many APIs) is just SYCL + extensions, and there are several other SYCL implementations which have already featured CUDA and Hip (AMD) support for a long time. The most popular and widely-used is hipSYCL, which we've been using in an HPC context on NV hardware for over 4 years now.

Unfortunately, the AMD and Nvidia plugins are proprietary. AMD users are probably better served with hipSYCL, if they somehow find an application using SYCL...

Also, you might want to take a look at an implementation like hipSYCL :)

Yup. SYCL is the future: https://github.com/illuhad/hipSYCL

ROCm is completely independent from these. It's a compute stack containing an OpenCL implementation for Radeon GPUs, plus a CUDA-like language called HIP which can be compiled to either device code for Radeon GPUs or to PTX to work with Nvidia GPUs. However, some researchers also created hipSYCL that allows SYCL to run atop HIP; you can think of it like DXVK - the program contains the DirectX/SYCL API, and DXVK/hipSYCL converts it to Vulkan/HIP (with one difference - DXVK does the conversion at runtime, while hipSYCL does it at compile time).