<div>Hello,</div><div>i was able to successfully install cp2k with toolchain script, i couldn't install it with c++14 but with c++11, the error was at stage 8 in the install_spfft.sh</div><div>i had to remove -std=c++14 from this line :-DCMAKE_CUDA_FLAGS="-std=c++14 -allow-unsupported-compiler" \ <br></div><div>Afterwards, launching the toolchain script with sudo ./install_cp2k_toolchain.sh --enable-cuda --gpu-ver=V100 --with-openmpi=install , it worked.</div><div><br></div><div>Im not really sure if running this with c++11 and not c++14 isn't a problem ?</div><div><br></div><div>Best regards.</div><div><br></div><div>Mario<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Le mardi 22 mars 2022 à 19:26:04 UTC+1, Moser Mario a écrit :<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>My last tentative using sudo ./install_cp2k_toolchain.sh --enable-cuda --gpu-ver=V100 --with-openmpi=install <br></div><div>resulted with Non-zero error again, log file attached this is the main problem i reckon : nvcc fatal : redefinition of argument 'std'</div><div><br></div><div>Did you ever stumble upon that error, would you know how to fix this ?</div><div><br></div><div>Thanks again for your time and help.</div><div><br></div><div>Mario<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Le mardi 22 mars 2022 à 16:28:21 UTC+1, Matthias Krack a écrit :<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> <p class="MsoNormal"><span lang="EN-US">It’s strange that you get again the same error. Did you add the –with-mpich=install flag?<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US">I would first try to get a CPU version of CP2K alone and then one with GROMACS working before building with GPU support.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US">M.<u></u><u></u></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">"<a rel="nofollow">cp...@googlegroups.com</a>" <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Moser Mario <<a rel="nofollow">moser...@gmail.com</a>><br> <b>Reply to: </b>"<a rel="nofollow">cp...@googlegroups.com</a>" <<a rel="nofollow">cp...@googlegroups.com</a>><br> <b>Date: </b>Tuesday, 22 March 2022 at 16:02<br> <b>To: </b>"<a rel="nofollow">cp...@googlegroups.com</a>" <<a rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:16758] CP2K non zero-code detected<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">I just did , it started fine but i ended up with my initial problem that is : CP2K non zero-code detected (configure.log attached)<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">i understand what you mean but i really need to be able to install with gpu because my next step after successfully running it on my station with the Turing GPU(i want to do some tutorials before trying out bigger systems)<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> i will need to install this on a GPU cluster that have nvidia A4 cards.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">So you reckon i can compile it with cpu only and still link it to gromacs after ? (im really looking forward to be able to do simulations, i hope we can find a solution)<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Le mardi 22 mars 2022 à 15:15:49 UTC+1, Matthias Krack a écrit :<u></u><u></u></p> </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US">Hi</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US">You can try V100 (though you have Turing GPU). No clue, if that will work. I suggest to compile without GPU support in the first step. If you have just one consumer graphics card, it is most likely not worth the effort.</span><u></u><u></u></p> </div> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US">Matthias </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <u></u><u></u></p> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-left:72.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">"<span><a rel="nofollow">cp...@googlegroups.com</a></span>" <<span><a rel="nofollow">cp...@googlegroups.com</a></span>> on behalf of Moser Mario <<span><a rel="nofollow">moser...@gmail.com</a></span>><br> <b>Reply to: </b>"<span><a rel="nofollow">cp...@googlegroups.com</a></span>" <<span><a rel="nofollow">cp...@googlegroups.com</a></span>><br> <b>Date: </b>Tuesday, 22 March 2022 at 14:53<br> <b>To: </b>"<span><a rel="nofollow">cp...@googlegroups.com</a></span>" <<span><a rel="nofollow">cp...@googlegroups.com</a></span>><br> <b>Subject: </b>Re: [CP2K:16756] CP2K non zero-code detected</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> Hello again,<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> i tried and it doesn't work i get error messages when using --enable-cuda (i enter : sudo ./install_cp2k_toolchain.sh --enable-cuda), it says i have to specify "--gpu-ver".<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> In the list of gpu options i don't know which one to use (i have a 2080Ti at the lab) but i don't know how to find out which one has a similar architecture with it ( Available options are: K20X, K40, K80, P100, V100, Mi50, Mi100, no.).<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> I can't chose "no" option because the script literally says "if Cuda = true and gpu-ver = no, then exit".<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> Best regards.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> Mario<u></u><u></u></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> Le mardi 22 mars 2022 à 10:05:53 UTC+1, Matthias Krack a écrit :<u></u><u></u></p> </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US">Hi Mario</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US">If you want to build CP2K with GPU support enabled, then you have to specify that already with the install_cp2k_toolchain.sh command by adding the appropriate flags like <a href="https://github.com/cp2k/cp2k/blob/master/tools/toolchain/install_cp2k_toolchain.sh#L132" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=fr&q=https://github.com/cp2k/cp2k/blob/master/tools/toolchain/install_cp2k_toolchain.sh%23L132&source=gmail&ust=1649084785522000&usg=AFQjCNFTEAFow0wsVuRgo43cGRuuooro1Q"> –enable-cuda</a> and/or -<a href="https://github.com/cp2k/cp2k/blob/master/tools/toolchain/install_cp2k_toolchain.sh#L104" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=fr&q=https://github.com/cp2k/cp2k/blob/master/tools/toolchain/install_cp2k_toolchain.sh%23L104&source=gmail&ust=1649084785522000&usg=AFQjCNHyT11b6_KKjLCo6ppT4m10xb_Lww">--gpu-ver=<your GPU></a>. The arch files for the make run will then be created for such a target platform.</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US">HTH</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US">Matthias </span><u></u><u></u></p> </div> </div> <div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-left:108.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">"<span><a rel="nofollow">cp...@googlegroups.com</a></span>" <<span><a rel="nofollow">cp...@googlegroups.com</a></span>> on behalf of Moser Mario <<span><a rel="nofollow">moser...@gmail.com</a></span>><br> <b>Reply to: </b>"<span><a rel="nofollow">cp...@googlegroups.com</a></span>" <<span><a rel="nofollow">cp...@googlegroups.com</a></span>><br> <b>Date: </b>Monday, 21 March 2022 at 23:44<br> <b>To: </b>"<span><a rel="nofollow">cp...@googlegroups.com</a></span>" <<span><a rel="nofollow">cp...@googlegroups.com</a></span>><br> <b>Subject: </b>Re: [CP2K:16750] CP2K non zero-code detected</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> Thank you very much that actually helped.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> I had a successfull toolchain script message at the end (attached).<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> So now i created a cp2k/arch directory in my /home/moser and i was about to proceed and follow the steps after the toolchain script.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> But to build cp2k you have to enter this : make –j 16 ARCH=Linux-x86-64-gfortran VERSION=popt but -j# gives the number of cpu cores and i<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> would like to use cp2k with gpu (my goal is to install CP2K first then link it with GROMACS to have the new GROMACS/CP2K interface from CP2K 9.1)<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> and so i went here : <a href="https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2j-cuda-optional-improved-performance-on-gpu-systems" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=fr&q=https://github.com/cp2k/cp2k/blob/master/INSTALL.md%232j-cuda-optional-improved-performance-on-gpu-systems&source=gmail&ust=1649084785522000&usg=AFQjCNFP2xe0qzrhuCEn-kqIVe3HMIU23A"> https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2j-cuda-optional-improved-performance-on-gpu-systems</a> and i don't understand <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> where i have to enter all these instructions (is it in prompt or do i have to modify a file ?). Also is it necessary to do all of this if i want to perform gpu calculations with GROMACS/CP2K<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> or after linking GROMACS with CP2K i will be able to use gpu with standard GROMACS commands ?<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> Sorry for the troubles, im not used to install QM softwares.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> Best regards.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> Mario<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <u></u><u></u></p> </div> <p class="MsoNormal" style="margin-left:108.0pt"> <u></u><u></u></p> <div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> Le mardi 15 mars 2022 à 09:32:48 UTC+1, Matthias Krack a écrit :<u></u><u></u></p> </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US" style="color:#1f497d">Hi Mario</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US" style="color:#1f497d"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US" style="color:#1f497d">Instead of the system installation, you can try to install mpich (or openmpi) with the toolchain by adding the flag </span><span lang="EN-US" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">--with-mpich=install (or --with-openmpi=install).</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US" style="font-size:10.0pt;font-family:Consolas;color:#1f497d"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US" style="color:#1f497d">Matthias</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US" style="color:#1f497d"> </span><u></u><u></u></p> </div> </div> <div> <div> <div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"> <div> <div style="border:none;border-top:solid #e1e1e1 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-left:108.0pt"> <b><span lang="EN-US">From:</span></b><span lang="EN-US"> <span> <a rel="nofollow">cp...@googlegroups.com</a></span> <<span><a rel="nofollow">cp...@googlegroups.com</a></span>> <b>On Behalf Of </b>Moser Mario<br> <b>Sent:</b> Monday, March 14, 2022 7:02 PM<br> <b>To:</b> cp2k <<span><a rel="nofollow">cp...@googlegroups.com</a></span>><br> <b>Subject:</b> [CP2K:16710] CP2K non zero-code detected</span><u></u><u></u></p> </div> </div> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US"> </span><u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US">Hello dear cp2k users,</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US">im encountering a problem when trying to install the latest version of CP2K 9.1, i get an error message when using the sudo /.install_cp2k_toolchain.sh.</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US"> </span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US">Do you know what i could do to fix this ? (configure.log file attached)</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US">these are the last few lines of the log file : </span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US"> </span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US">checking how to hardcode library paths into programs... immediate<br> checking whether stripping libraries is possible... yes<br> checking if libtool supports shared libraries... yes<br> checking whether to build shared libraries... no<br> checking whether to build static libraries... yes<br> checking for ranlib... (cached) ranlib<br> checking for ocamlbuild... no<br> checking for mpicc... mpicc<br> checking for MPI_Init... no<br> checking for MPI_Init in -lmpi... no<br> checking for MPI_Init in -lmpich... no<br> configure: error: could not find mpi library for --enable-mpi</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US"> </span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US">Im trying to install GROMACS/CP2K interface to be able to perform QM/MM biomolecular simulations but im stuck on installation...</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US"> </span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US">Best regards looking forward to any advice you could give me.</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US"> </span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US">Mario</span><u></u><u></u></p> </div> </div> </div> </div> <div> <div> <div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"> <p class="MsoNormal" style="margin-left:108.0pt"> <span lang="EN-US">-- <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 <span><a rel="nofollow">cp2k+uns...@googlegroups.com</a></span>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/25222b36-3c80-4e98-acef-eedcc8336f48n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank" 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