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module purge

module restore

module load cray-libpals/1.2.12 cray-pals/1.2.12 append-deps/default prepend-deps/default libfabric/1.15.2.0

module load oneapi/eng-compiler/2023.05.15.003

module load intel_compute_runtime/release/agama-devel-627

module load mpich/52.2/icc-all-pmix-gpu

module load spack cmake

Timings

compile

cmake -H. -Bbuild_sycl -DNWPW_SYCL=On -DCMAKE_CXX_COMPILER=dpcpp -DCMAKE_CXX_FLAGS="-Wno-deprecated-declarations -Wno-tautological-constant-compare" -DCMAKE_EXE_LINKER_FLAGS="-fsycl-max-parallel-link-jobs=5" ./Nwpw

running

export MPIR_CVAR_ENABLE_GPU=0 mpiexec -n 12 --ppn 12 --env OMP_NUM_THREADS=1 gpu_tile_compact.sh ../../build_sycl/pwdft cco-cu_surf30.nw mpiexec -n 96 --ppn 96 --env OMP_NUM_THREADS=1 gpu_tile_compact.sh ../../build_sycl/pwdft cco-cu_surf30.nw