[CP2K-user] cp2k 7.1 compile error INTEL MKL without cuda

Bruno Focassio bfoc... at gmail.com
Wed Sep 23 22:29:02 UTC 2020

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 

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/ directoryTo use the installed tools and libraries and cp2k 
versioncompiled with it you will first need to execute at the prompt:  
source /home/bruno.focassio/codes/cp2k-7.1/tools/toolchain/install/setupTo 
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' 

What am I missing ?

Thanks in advance
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