Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
sulfur CI Intel21-MPI-CUDA-AFQMC sick due to CUDA 12 Intel Classic incompatibility
nitrogen CI RadeonVII-ROCm-NoMPI-CUDA2HIP Working
sulfur CI Clang15-MPI-CUDA-AFQMC-Offload Working
sulfur CI GCC9-NoMPI-MKL Working
nitrogen CI GCC9-MPI-CUDA-AFQMC inactive
CPU testing is fast.
NVIDIA GPU testing is OK.
AMD GPU testing is very slow.
We are missing
CPU only + AFQMC. I'm afraid there is breakage already.
NVIDIA clang only offload + no CUDA
NVIDIA clang only CUDA + no offload
AMD ROCm Offload + CUDA2HIP.
My suggestion
sulfur CI GCC9-NoMPI-MKL basic sanity check the node
sulfur CI Intel21-MPI-AFQMC Intel classic CPU only
sulfur CI OneAPI21-MPI-AFQMC Intel oneAPI CPU only #4326
nitrogen CI RadeonVII-ROCm-MPI CPU only
nitrogen CI RadeonVII-ROCm-NoMPI-CUDA2HIP AMD HIP + no Offload
nitrogen CI RadeonVII-ROCm-NoMPI-Offload-CUDA2HIP AMD Offload + HIP
sulfur CI Clang15-MPI-AFQMC CPU only
sulfur CI Clang15-MPI-Offload-CUDA-AFQMC NV Offload + CUDA
sulfur CI Clang15-MPI-Offload-AFQMC NV Offload + no CUDA
In general, GPU builds for each vendor needs 4 variants +/- CUDA/HIP and +/- Offload.
We probably won't do all combinations. + CUDA/HIP and + Offload must be covered.
In partial variants, I chose ROCm with the HIP only + no offload build and Clang15 with the offload + no CUDA build
Our self hosted CI needs some updates.
CPU testing is fast. NVIDIA GPU testing is OK. AMD GPU testing is very slow.
We are missing CPU only + AFQMC. I'm afraid there is breakage already. NVIDIA clang only offload + no CUDA NVIDIA clang only CUDA + no offload AMD ROCm Offload + CUDA2HIP.
My suggestion
In general, GPU builds for each vendor needs 4 variants +/- CUDA/HIP and +/- Offload. We probably won't do all combinations. + CUDA/HIP and + Offload must be covered. In partial variants, I chose ROCm with the HIP only + no offload build and Clang15 with the offload + no CUDA build