Configuring with CUDA
QE version 1ff9b244 (HEAD of develop branch)
Tried to configure using Paolo's cuda.sh file (https://lists.quantum-espresso.org/pipermail/users/2021-April/047315.html), also attached: cuda_env.sh.
It fails to configure with:
./configure --with-cuda=$CUDA_HOME --with-cuda-cc=60 --with-cuda-runtime=11.0 --without-scalapack
see attached: config.failed.log
It works with (recipe from here: https://lists.quantum-espresso.org/pipermail/users/2020-November/046220.html):
./configure --with-cuda=$CUDA_HOME --with-cuda-cc=60 --with-cuda-runtime=11.0 --without-scalapack LIBS="-L$nvmathdir/lib64"
attached: config.log
The crux of the issue is here. Failing check:
configure:4517: nvc -o conftest -g -O2 conftest.c -lcuda -L/scr/fonari/nvidia-compiler/hpc_sdk//Linux_x86_64/21.2/cuda/11.0/lib64 -lcuda -lcudart -lcublas -lcufft >&5
Working check:
configure:4517: nvc -o conftest -g -O2 conftest.c -lcuda -L/scr/fonari/nvidia-compiler/hpc_sdk//Linux_x86_64/21.2/cuda/11.0/lib64 -lcuda -lcudart -lcublas -lcufft -L/scr/fonari/nvidia-compiler/hpc_sdk//Linux_x86_64/21.2/math_libs/lib64 >&5
Note that $nvmathdir/lib64
are in LD_LIBRARY_PATH (see cuda_env.sh).