[CP2K:7792] CP2K 4.0-dev version compilation fail with CUDA (cannotfind -lcudart -lcufft -lcublas)

[Yongchul G. Chung]

I already have a cuda driver installed under /usr/local/cuda

Greg

On Thursday, May 26, 2016 at 1:06:00 PM UTC+9, Huiqun Zhou wrote:
>
> You need to check whether you have installed NVIDIA toolkit and a suitable
>
> graphics driver. Do you have somethink like /usr/local/cuda-x.y (say, 
> cuda-7.5)?
>
> Huiqun Zhou
>  
>  
> *From: * "Yongchul G. Chung"<yxc... at case.edu <javascript:>>;
> *Date: * Thu, May 26, 2016 10:44 AM
> *To: * "cp2k"<cp... at googlegroups.com <javascript:>>; 
> *Subject: * [CP2K:7792] CP2K 4.0-dev version compilation fail with CUDA 
> (cannotfind -lcudart -lcufft -lcublas)
>  
> Hi,
>
> I am trying to install cuda-enabled version of CP2K on CentOS 7.2. My 
> machine has NVIDIA Quadro M4000 8GB and dual Intel xenon E5-2640 v3.
>
> I am using toolchain script to install dependency libraries with the 
> following command.
>
> ./install_cp2k_toolchain.sh --enable-cuda=yes
>
> After the dependencies install successfully, I get the following prompt.
>
> Done!
> Now copy:
>   cp /home/nexus/cp2k/cp2k/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/nexus/cp2k/cp2k/tools/toolchain/install/setup
> To build CP2K you should change directory:
>   cd cp2k/makefiles/
>   make -j 16 ARCH=local VERSION="sopt sdbg ssmp"
>
> 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.*"
>
> After copying the generated arch files and issuing source 
> /home/nexus/cp2k/cp2k/tools/toolchain/install/setup, I go to the makefile 
> directory and issue the following command which results in an error.
>
> >> make -j 16 ARCH=local_cuda VERSION=ssmp
>
> gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops 
> -ffast-math  -fopenmp  
> -I'/home/nexus/cp2k/cp2k/tools/toolchain/install/openblas-0.2.18/include' 
> -I'/home/nexus/cp2k/cp2k/tools/toolchain/install/fftw-3.3.4/include' 
> -I'/home/nexus/cp2k/cp2k/tools/toolchain/install/libint-1.1.4/include' 
> -I'/home/nexus/cp2k/cp2k/tools/toolchain/install/libxc-2.2.2/include' 
> -I'/home/nexus/cp2k/cp2k/tools/toolchain/install/libxsmm-1.4.3/include' 
> -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing -Werror=ampersand 
> -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std 
> -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all 
> -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable 
> -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion 
> -Werror=uninitialized -Wno-maybe-uninitialized   -D__ACC -D__DBCSR_ACC 
> -D__PW_CUDA  -D__LIBXSMM  -D__FFTW3  -D__LIBINT -D__LIBINT_MAX_AM=6 
> -D__LIBDERIV_MAX_AM1=5 -D__LIBXC   -D__COMPILE_ARCH="\"local_cuda\"" 
> -D__COMPILE_DATE="\"Thu May 26 11:32:39 KST 2016\"" 
> -D__COMPILE_HOST="\"localhost.localdomain\"" 
> -D__COMPILE_REVISION="\"svn:16944\"" 
> -D__DATA_DIR="\"/home/nexus/cp2k/cp2k/data\"" 
> -D__SHORT_FILE__="\"common/xml_parser.F\"" 
> /home/nexus/cp2k/cp2k/src/common/xml_parser.F 
> /usr/bin/ld: cannot find -lcudart
> /usr/bin/ld: cannot find -lcufft
> /usr/bin/ld: cannot find -lcublas
> collect2: error: ld returned 1 exit status
> make[3]: *** [/home/nexus/cp2k/cp2k/exe/local_cuda/libcusmm_unittest.ssmp] 
> Error 1
> make[3]: *** Waiting for unfinished jobs....
> make[2]: *** [all] Error 2
> make[1]: *** [ssmp] Error 2
> make: *** [all] Error 2
> [nexus at localhost makefiles]$ 
>
> Note that I was able to compile binary without CUDA support (make -j 16 
> ARCH=local VERSION=ssmp), but it looks like there is something wrong with 
> CUDA support. This probably has to do with the location of dependency 
> libraries (or lack there of?), but would appreciate if anyone can help me 
> with resolving this issue.
>
> Thanks,
> Greg
>
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