diff --git a/install/README.CSCS_todi b/install/README.CSCS_todi index 5277ed14b..35ffe9cd4 100644 --- a/install/README.CSCS_todi +++ b/install/README.CSCS_todi @@ -1,8 +1,5 @@ Info by Filippo Spiga, Oct. 2012, valid for any version of QE after 5. -************************************************************** -* THIS IS A DRAFT - EVALUATION IN STILL IN PROGRESS * -************************************************************** Machine name : TODI (Cray XKT) at CSCS, Lugano (CH) Machine spec : http://user.cscs.ch/hardware/todi_cray_xk7/index.html @@ -13,11 +10,12 @@ Similar systems : TITAN (ORNL, USA) ... starting from a SVN checkout... -module switch PrgEnv-cray PrgEnv-pgi +module switch PrgEnv-cray PrgEnv-intel module load cudatoolkit/5.0.33.103 +module unload atp hss-llm cd espresso cd GPU/ -./configure --enable-openmp --enable-cuda --with-gpu-arch=30 \ +./configure --enable-openmp --enable-cuda --with-gpu-arch=35 \ --with-cuda-dir=${CRAY_CUDATOOLKIT_DIR} --disable-magma \ --disable-profiling --enable-phigemm --enable-parallel \ --with-scalapack ARCH=crayxt @@ -27,19 +25,6 @@ make -f Makefile.gpu all-gpu Executables will be located under "./bin" -...@todi1:~/espresso> ls -1 bin/*gpu* -bin/cp-gpu.x -bin/cppp-gpu.x -bin/dynmat-gpu.x -bin/generate_vdW_kernel_table-gpu.x -bin/lambda-gpu.x -bin/matdyn-gpu.x -bin/neb-gpu.x -bin/ph-gpu.x -bin/pw-gpu.x -bin/q2r-gpu.x -bin/turbo_lanczos-gpu.x -bin/wfdd-gpu.x IMPORTANT NOTE (!): only pw-gpu.x, neb-gpu.x, ph-gpu.x use extensively the GPU card in multiple sections of the code. All @@ -51,6 +36,11 @@ IMPORTANT NOTE : not all the codes are enough "big" or "computational missing in the above list do "make -f Makefile.gpu distclean" and follow the instruction in the file "README.CSCS_rosa" +IMPORTANT NOTE : CPU-only code supports PGI, GNU and Intel compilers. GPU+CPU + code supports *ONLY* Intel compiler. A bug report has been + filled to PGI and NVIDIA. + + 2. Good practices @@ -66,6 +56,7 @@ IMPORTANT NOTE : not all the codes are enough "big" or "computational mandatory to export the variable CRAY_CUDA_PROXY ("export CRAY_CUDA_PROXY=1") + 3. Example scripts #SBATCH --job-name="QE-BENCH-SPIGA"