<div dir="ltr"><div dir="auto">Hi I am sharing install script for gcc@13.1.0</div><div dir="auto">“spack -d install cp2k@2023.1+elpa %gcc@13.1.0 target=zen4 ^amdfftw@4.1 ^amdscalapack@4.1 ^amdblis@4.1 ^amdlibflame@4.1 ^elpa+openmp ^openmpi@4.1.4 fabrics=auto"</div><div dir="auto"><br></div><div>And if you want default dependencies just use below</div><div>"spack -d install cp2k@2023.1+elpa %gcc@13.1.0 target=zen4 ^elpa+openmp ^openmpi@4.1.4 fabrics=auto"</div><div><br></div><div>Please note the above script is for running on AMD genoa architecture , you can modify accordingly.</div><div>you can also check what all components getting installed using below command </div><div>"spack spec cp2k@2023.1+elpa %gcc@13.1.0 target=zen4 ^amdfftw@4.1 ^amdscalapack@4.1 ^amdblis@4.1 ^amdlibflame@4.1 ^elpa+openmp ^openmpi@4.1.4 fabrics=auto"</div><div><br></div><div>Regards</div><div>Akash Mishra</div></div><div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 21 Sep 2023 at 12:43 PM, Jin-Soo Kim <<a href="mailto:najujskim@gmail.com" target="_blank">najujskim@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Thank you for anwering my question, Mishra.<div>But how can I use spack to install cp2k along with its dependencies? <br>First, I installed spack by typing</div><div><span style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;white-space:pre-wrap;background-color:rgb(0,0,0);color:rgb(255,255,255)"><br></span></div><div><span style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;white-space:pre-wrap;background-color:rgb(0,0,0);color:rgb(255,255,255)">git </span><span style="border:0px solid rgb(217,217,227);box-sizing:border-box;font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;white-space:pre-wrap;background-color:rgb(0,0,0);color:rgb(233,149,12)">clone</span><span style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;white-space:pre-wrap;background-color:rgb(0,0,0);color:rgb(255,255,255)"> <a href="https://github.com/spack/spack.git" style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace" target="_blank">https://github.com/spack/spack.git</a></span></div><div><span style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;white-space:pre-wrap;background-color:rgb(0,0,0);color:rgb(255,255,255)">. spack/share/spack/setup-env.sh</span> </div><div>and then I setup compilers by typing<span style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;white-space:pre-wrap;background-color:rgb(0,0,0);color:rgb(255,255,255)"><br></span></div><div><br></div><div>spack compiler find<br></div><div><span style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;white-space:pre-wrap;background-color:rgb(0,0,0);color:rgb(255,255,255)">spack compilers</span><br></div><div><br></div><div>Then I got below message:</div><div>-----------------------------------------------------------------------------------------------------------</div><div>==> Available compilers<br>-- dpcpp centos8-x86_64 -----------------------------------------<br>dpcpp@2023.2.0<br><br>-- gcc centos8-x86_64 -------------------------------------------<br>gcc@8.3.1<br><br>-- intel centos8-x86_64 -----------------------------------------<br><a href="mailto:intel@19.0.4.243" target="_blank">intel@19.0.4.243</a><br><br>-- oneapi centos8-x86_64 ----------------------------------------<br>oneapi@2023.2.0<br></div><div>------------------------------------------------------------------------------------------------------------------</div><div><br></div><div>I don't know what to do next. How can I use spack to install cp2k along with its dependencies?</div><div><span style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;white-space:pre-wrap;background-color:rgb(0,0,0);color:rgb(255,255,255)"><br></span></div><div><font face="Söhne Mono, Monaco, Andale Mono, Ubuntu Mono, monospace" style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;color:rgb(255,255,255)"><span style="white-space:pre-wrap;font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace">edf</span></font></div><div><font face="Söhne Mono, Monaco, Andale Mono, Ubuntu Mono, monospace" style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;color:rgb(255,255,255)"><span style="white-space:pre-wrap;font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace"><br></span></font></div><div><font face="Söhne Mono, Monaco, Andale Mono, Ubuntu Mono, monospace" style="font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace;color:rgb(255,255,255)"><span style="white-space:pre-wrap;font-family:"S\0000f6hne Mono",Monaco,"Andale Mono","Ubuntu Mono",monospace">T<br></span></font><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, September 21, 2023 at 2:57:09 PM UTC+9 Akash Mishra wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto">You can use spack to install cp2k along with its dependencies.</div><div><br><div class="gmail_quote"></div></div></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 21 Sep 2023 at 11:25 AM, Jin-Soo Kim <<a rel="nofollow">naju...@gmail.com</a>> wrote:<br></div></div></div><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear users and developers,<div>I am trying to install CP2K version 2023.2 but continuosly failed.</div><div>According to the installation instruction (<a href="https://github.com/cp2k/cp2k/blob/master/INSTALL.md" rel="nofollow" target="_blank">https://github.com/cp2k/cp2k/blob/master/INSTALL.md</a>), </div><div>I acquired the code, and ran toolchain script. (I couldn't install Docker container on my Linux CentOS 8 system)</div><div><br></div><div>I typed below commands:</div><div>cd cp2k-2023.2/tools/toolchain<br>./install_cp2k_toolchain.sh<br></div><div><br></div><div>Then I got below message:</div><div>----------------------------------------------------------</div><div>Done!<br>Now copy:<br> cp /home/jinsookim/cp2k-2023.2/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/jinsookim/cp2k-2023.2/tools/toolchain/install/setup<br>To build CP2K you should change directory:<br> cd cp2k/<br> make -j 64 ARCH=local VERSION="ssmp sdbg psmp pdbg"<br><br>arch files for GPU enabled CUDA versions are named "local_cuda.*"<br>arch files for GPU enabled HIP versions are named "local_hip.*"<br>arch files for OpenCL (GPU) versions are named "local_opencl.*"<br>arch files for coverage versions are named "local_coverage.*"<br><br>Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers.<br>It is possible to use the provided CP2K arch files as guidance.<br></div><div>-------------------------------------------------------------------------------------------------------------------</div><div><br></div><div>Then I followed the instructions. </div><div>However, when I type the command<br><br></div><div>make -j 64 ARCH=local VERSION="ssmp sdbg psmp pdbg"<br><br></div><div>it seems everything goes well at first, but soon I got error message below:</div><div>----------------------------------------------------------------------------------------------------------------------------------</div><div>/home/jinsookim/cp2k/src/csvr_system_types.F(42): error #6959: The array constructor must be a constant. [RNG_STREAM_TYPE]<br> TYPE(rng_stream_type) :: gaussian_rng_stream = rng_stream_type()<br>-----------------------------------------------------------------------^<br>/home/jinsookim/cp2k/tools/build_utils/fypp -n /home/jinsookim/cp2k/src/pao_ml_gaussprocess.F pao_ml_gaussprocess.F90<br>compilation aborted for csvr_system_types.F90 (code 1)<br>make[3]: *** [/home/jinsookim/cp2k/Makefile:515: csvr_system_types.o] Error 1<br>make[3]: *** Waiting for unfinished jobs....<br>/opt/intel/oneapi/mpi/2021.10.0/bin/mpiifort -fc=ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2023.2.0/include -I'/home/jinsookim/cp2k/tools/toolchain/install/fftw-3.3.10/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/libxc-6.2.2/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/libxsmm-1.17/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/modules' -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/elpa' -I'/home/jinsookim/cp2k/tools/toolchain/install/gsl-2.7/include' -I/home/jinsookim/cp2k/tools/toolchain/install/hdf5-1.12.0/include -I/home/jinsookim/cp2k/tools/toolchain/install/libvdwxc-0.4.0/include -I/home/jinsookim/cp2k/tools/toolchain/install/spglib-1.16.2/include -I'/home/jinsookim/cp2k/tools/toolchain/install/SpFFT-1.0.6/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/SpLA-1.5.5/include/spla' -I/home/jinsookim/cp2k/tools/toolchain/install/sirius-7.4.3/include -D__LIBXSMM -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3 -D__SCALAPACK -D__FFTW3 -D__LIBINT -D__LIBXC -D__COSMA -D__ELPA -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SPLA -D__SIRIUS -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Thu Sep 21 14:40:36 KST 2023\"" -D__COMPILE_HOST="\"master\"" -D__COMPILE_REVISION="\"git:6a2264c\"" -D__DATA_DIR="\"/home/jinsookim/cp2k/data\"" -D__SHORT_FILE__="\"pao_ml_neuralnet.F\"" -I'/home/jinsookim/cp2k/src/' -I'/home/jinsookim/cp2k/obj/local/psmp/exts/dbcsr' pao_ml_neuralnet.F90<br>/opt/intel/oneapi/mpi/2021.10.0/bin/mpiifort -fc=ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2023.2.0/include -I'/home/jinsookim/cp2k/tools/toolchain/install/fftw-3.3.10/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/libxc-6.2.2/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/libxsmm-1.17/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/modules' -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/elpa' -I'/home/jinsookim/cp2k/tools/toolchain/install/gsl-2.7/include' -I/home/jinsookim/cp2k/tools/toolchain/install/hdf5-1.12.0/include -I/home/jinsookim/cp2k/tools/toolchain/install/libvdwxc-0.4.0/include -I/home/jinsookim/cp2k/tools/toolchain/install/spglib-1.16.2/include -I'/home/jinsookim/cp2k/tools/toolchain/install/SpFFT-1.0.6/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/SpLA-1.5.5/include/spla' -I/home/jinsookim/cp2k/tools/toolchain/install/sirius-7.4.3/include -D__LIBXSMM -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3 -D__SCALAPACK -D__FFTW3 -D__LIBINT -D__LIBXC -D__COSMA -D__ELPA -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SPLA -D__SIRIUS -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Thu Sep 21 14:40:36 KST 2023\"" -D__COMPILE_HOST="\"master\"" -D__COMPILE_REVISION="\"git:6a2264c\"" -D__DATA_DIR="\"/home/jinsookim/cp2k/data\"" -D__SHORT_FILE__="\"pao_ml_gaussprocess.F\"" -I'/home/jinsookim/cp2k/src/' -I'/home/jinsookim/cp2k/obj/local/psmp/exts/dbcsr' pao_ml_gaussprocess.F90<br>/opt/intel/oneapi/mpi/2021.10.0/bin/mpiifort -fc=ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2023.2.0/include -I'/home/jinsookim/cp2k/tools/toolchain/install/fftw-3.3.10/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/libxc-6.2.2/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/libxsmm-1.17/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/modules' -I'/home/jinsookim/cp2k/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/elpa' -I'/home/jinsookim/cp2k/tools/toolchain/install/gsl-2.7/include' -I/home/jinsookim/cp2k/tools/toolchain/install/hdf5-1.12.0/include -I/home/jinsookim/cp2k/tools/toolchain/install/libvdwxc-0.4.0/include -I/home/jinsookim/cp2k/tools/toolchain/install/spglib-1.16.2/include -I'/home/jinsookim/cp2k/tools/toolchain/install/SpFFT-1.0.6/include' -I'/home/jinsookim/cp2k/tools/toolchain/install/SpLA-1.5.5/include/spla' -I/home/jinsookim/cp2k/tools/toolchain/install/sirius-7.4.3/include -D__LIBXSMM -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3 -D__SCALAPACK -D__FFTW3 -D__LIBINT -D__LIBXC -D__COSMA -D__ELPA -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SPLA -D__SIRIUS -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Thu Sep 21 14:40:36 KST 2023\"" -D__COMPILE_HOST="\"master\"" -D__COMPILE_REVISION="\"git:6a2264c\"" -D__DATA_DIR="\"/home/jinsookim/cp2k/data\"" -D__SHORT_FILE__="\"pao_input.F\"" -I'/home/jinsookim/cp2k/src/' -I'/home/jinsookim/cp2k/obj/local/psmp/exts/dbcsr' pao_input.F90<br>make[2]: *** [/home/jinsookim/cp2k/Makefile:146: all] Error 2<br>make[1]: *** [/home/jinsookim/cp2k/Makefile:128: sdbg] Error 2<br>make[1]: *** Waiting for unfinished jobs....<br>make[2]: *** [/home/jinsookim/cp2k/Makefile:146: all] Error 2<br>make[1]: *** [/home/jinsookim/cp2k/Makefile:128: pdbg] Error 2<br>make[2]: *** [/home/jinsookim/cp2k/Makefile:146: all] Error 2<br>make[1]: *** [/home/jinsookim/cp2k/Makefile:128: ssmp] Error 2<br>make[2]: *** [/home/jinsookim/cp2k/Makefile:146: all] Error 2<br>make[1]: *** [/home/jinsookim/cp2k/Makefile:128: psmp] Error 2<br>make: *** [Makefile:123: all] Error 2<br></div><div>---------------------------------------------------------------------------------------------------------------------------------------</div><div><br></div><div>I don't know what to do next. Please help me~~~</div> <p></p></blockquote></div></div></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"></blockquote></div></div></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br></blockquote></div></div></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/39fc5441-c13c-45c6-9b36-f07e3f435ac8n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/39fc5441-c13c-45c6-9b36-f07e3f435ac8n%40googlegroups.com</a>.<br> </blockquote></div></div> </blockquote></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+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/3abebf4b-a429-4fb9-8339-8a2c36f589a9n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/3abebf4b-a429-4fb9-8339-8a2c36f589a9n%40googlegroups.com</a>.<br> </blockquote></div></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+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CALwK1QsvkHzdSmL%2BePZhP91Szk1smPHmKkhJmFnr64r%3DapsJaQ%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CALwK1QsvkHzdSmL%2BePZhP91Szk1smPHmKkhJmFnr64r%3DapsJaQ%40mail.gmail.com</a>.<br />