<p>You need to check whether you have installed NVIDIA toolkit and a suitable</p><p>graphics driver. Do you have somethink like /usr/local/cuda-x.y (say, cuda-7.5)?</p><includetail><p>Huiqun Zhou</p><div> </div><div><div style="color: rgb(0, 0, 0);"><div style="padding: 2px 0px; font-family: Arial Narrow; font-size: 12px;"> </div><div style="background: rgb(239, 239, 239); padding: 8px; font-size: 12px;"><div id="menu_sender"><b>From: </b> "Yongchul G. Chung"<y...@case.edu>;</div><div><b>Date: </b> Thu, May 26, 2016 10:44 AM</div><div><b>To: </b> "cp2k"<...@googlegroups.com>; <wbr></div><div></div><div><b>Subject: </b> [CP2K:7792] CP2K 4.0-dev version compilation fail with CUDA (cannotfind -lcudart -lcufft -lcublas)</div></div><div> </div><div dir="ltr">Hi,<br><br>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.<br><br>I am using toolchain script to install dependency libraries with the following command.<br><br><span style="font-family: courier new,monospace;">./install_cp2k_toolchain.sh --enable-cuda=yes</span><br><br>After the dependencies install successfully, I get the following prompt.<br><br><div style="margin-left: 40px;"><span style="color: rgb(0, 0, 255);">Done!<br>Now copy:<br> cp /home/nexus/cp2k/cp2k/tools/toolchain/install/arch/* to the cp2k/arch/ directory<br>To use the installed tools and libraries and cp2k version<br>compiled with it you will first need to execute at the prompt:<br> source /home/nexus/cp2k/cp2k/tools/toolchain/install/setup<br>To build CP2K you should change directory:<br> cd cp2k/makefiles/<br> make -j 16 ARCH=local VERSION="sopt sdbg ssmp"<br><br>arch files for GPU enabled CUDA versions are named "local_cuda.*"<br>arch files for valgrind versions are named "local_valgrind.*"<br>arch files for coverage versions are named "local_coverage.*"</span><br></div><br>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.<br><br>>> make -j 16 ARCH=local_cuda VERSION=ssmp<br><br><div style="margin-left: 40px;"><span style="color: rgb(0, 0, 255);">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 <br>/usr/bin/ld: cannot find -lcudart<br>/usr/bin/ld: cannot find -lcufft<br>/usr/bin/ld: cannot find -lcublas<br>collect2: error: ld returned 1 exit status<br>make[3]: *** [/home/nexus/cp2k/cp2k/exe/local_cuda/libcusmm_unittest.ssmp] Error 1<br>make[3]: *** Waiting for unfinished jobs....<br>make[2]: *** [all] Error 2<br>make[1]: *** [ssmp] Error 2<br>make: *** [all] Error 2<br>[nexus@localhost makefiles]$ </span><br></div><br>Note that I was able to compile binary without CUDA support (<span style="font-family: courier new,monospace;">make -j 16 ARCH=local VERSION=ssmp</span>), 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.<br><br>Thanks,<br>Greg<br></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k">https://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout">https://groups.google.com/d/optout</a>.<br> </div></div></includetail><div></div>