<div>Hello again,</div><div>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".<br></div><div>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 ( <span><span><span><span><span>Available</span></span> </span> <span> </span></span></span><span> options are: K20X, K40, K80, P100, V100, Mi50, Mi100, no.).</span></div><div><span>I can't chose "no" option because the script literally says "if Cuda = true and gpu-ver = no, then exit".</span></div><div><span><br></span></div><div><span>Best regards.</span></div><div><span><br></span></div><div><span>Mario<br></span></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Le mardi 22 mars 2022 à 10:05:53 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">Hi Mario<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">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" target="_blank" rel="nofollow" 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=1648040167269000&usg=AFQjCNGEGdvAByrcj0p3BnupRpe_9Nx0ng"> –enable-cuda</a> and/or -<a href="https://github.com/cp2k/cp2k/blob/master/tools/toolchain/install_cp2k_toolchain.sh#L104" target="_blank" rel="nofollow" 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=1648040167269000&usg=AFQjCNEczFmcek00OtbwufRiBqkK1Yb54w">--gpu-ver=<your GPU></a>. The arch files for the make run will then be created for such a target platform.<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">HTH<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">Matthias <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><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 href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Moser Mario <<a href data-email-masked rel="nofollow">moser...@gmail.com</a>><br> <b>Reply to: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Date: </b>Monday, 21 March 2022 at 23:44<br> <b>To: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:16750] 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">Thank you very much that actually helped.<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">I had a successfull toolchain script message at the end (attached).<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">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:36.0pt">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:36.0pt">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:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">and so i went here : <a href="https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2j-cuda-optional-improved-performance-on-gpu-systems" target="_blank" rel="nofollow" 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=1648040167269000&usg=AFQjCNG44YsVgJJ-HRwUjBZKUDe37KjdjQ"> 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:36.0pt">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:36.0pt">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:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Sorry for the troubles, im not used to install QM softwares.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Best regards.<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">Mario<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 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-right:0cm"> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="color:#1f497d">Hi Mario</span><span lang="EN-US"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="color:#1f497d"> </span><span lang="EN-US"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36.0pt"> <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><span lang="EN-US"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:10.0pt;font-family:Consolas;color:#1f497d"> </span><span lang="EN-US"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="color:#1f497d">Matthias</span><span lang="EN-US"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="color:#1f497d"> </span><span lang="EN-US"><u></u><u></u></span></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:36.0pt"> <b><span lang="EN-US">From:</span></b><span lang="EN-US"> <span> <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span> <<span><a href data-email-masked 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 href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>><br> <b>Subject:</b> [CP2K:16710] CP2K non zero-code detected<u></u><u></u></span></p> </div> </div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US"> <u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US">Hello dear cp2k users,<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <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.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US">Do you know what i could do to fix this ? (configure.log file attached)<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US">these are the last few lines of the log file : <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <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<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <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...<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US">Best regards looking forward to any advice you could give me.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US">Mario<u></u><u></u></span></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:36.0pt"> <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 href data-email-masked 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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=fr&q=https://groups.google.com/d/msgid/cp2k/25222b36-3c80-4e98-acef-eedcc8336f48n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1648040167270000&usg=AFQjCNF5lXUOmZGAcLY0kHmSLYvINnCrZQ"> https://groups.google.com/d/msgid/cp2k/25222b36-3c80-4e98-acef-eedcc8336f48n%40googlegroups.com</a>.<u></u><u></u></span></p> </div> </div> </div> </blockquote> </div> </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:36.0pt">-- <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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:36.0pt"> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/6fd7e601-6ee8-4b01-9aaa-0bc9bce99326n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=fr&q=https://groups.google.com/d/msgid/cp2k/6fd7e601-6ee8-4b01-9aaa-0bc9bce99326n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1648040167270000&usg=AFQjCNEtLL0hEJ4m1p-TIhJ8XARBvGYsdA"> https://groups.google.com/d/msgid/cp2k/6fd7e601-6ee8-4b01-9aaa-0bc9bce99326n%40googlegroups.com</a>.<br> <br> <u></u><u></u></p> </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">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/0bc5819b-26a2-4c01-b2a6-3ff9258ef134n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/0bc5819b-26a2-4c01-b2a6-3ff9258ef134n%40googlegroups.com</a>.<br />