cp2k 7.1 compile error INTEL MKL without cuda

[Bruno Focassio]

I'm trying to compile cp2k version 7.1 using INTEL MKL, without CUDA

First I entered the tools/toolchain folder and executed:

./install_cp2k_toolchain.sh --with-mkl=system --with-elpa=no --enable-cuda=no

which terminates fine, the final part of the message is:

Done!
Now copy:
  cp /home/bruno.focassio/codes/cp2k-7.1/tools/toolchain/install/arch/* to the cp2k/arch/ directory
To use the installed tools and libraries and cp2k version
compiled with it you will first need to execute at the prompt:
  source /home/bruno.focassio/codes/cp2k-7.1/tools/toolchain/install/setup
To build CP2K you should change directory:
  cd cp2k/
  make -j 32 ARCH=local VERSION="sopt sdbg ssmp popt pdbg psmp"

arch files for GPU enabled CUDA versions are named "local_cuda.*"
arch files for valgrind versions are named "local_valgrind.*"
arch files for coverage versions are named "local_coverage.*"

Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers.
It is possible to use the provided CP2K arch files as guidance.


I copied the files as instructed and when executing the make command:

make ARCH=local VERSION="sopt ssmp popt psmp"

It returns an error in the following step:

nvcc -c  -I'/home/bruno.focassio/codes/cp2k-7.1/exts/dbcsr/src' /home/bruno.focassio/codes/cp2k-7.1/exts/dbcsr/src/acc/cuda/dbcsr_cuda_nvtx_cu.cu


What am I missing ?

Thanks in advance

[HB H]

Hi man,

Apparently you used CUDA to compile CP2K, even though you set " --enable-cuda=no".

Therefore this error must be due to the CUDA, and you should first check the version of it and make sure that it is recommended by the official.

Compiling CP2K is not easy, try to look for some tutorials online and good luck with it.

Cheers,

Haibei

Bruno Focassio <bfoc...@gmail.com> 于2020年9月24日周四 上午6:29写道：

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