<div>Thank you very much that actually helped.</div><div><br></div><div>I had a successfull toolchain script message at the end (attached).</div><div>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.</div><div>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</div><div>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)</div><div><br></div><div>and so i went here : <a href="https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2j-cuda-optional-improved-performance-on-gpu-systems">https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2j-cuda-optional-improved-performance-on-gpu-systems</a> and i don't understand <br></div><div>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<br></div><div>or after linking GROMACS with CP2K i will be able to use gpu with standard GROMACS commands ?</div><div><br></div><div>Sorry for the troubles, im not used to install QM softwares.</div><div><br></div><div>Best regards.</div><div><br></div><div>Mario<br></div><div><br></div><div><br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Le mardi 15 mars 2022 à 09:32:48 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-US" link="blue" vlink="purple"> <div> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hi Mario<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Instead of the system installation, you can try to install mpich (or openmpi) with the toolchain by adding the flag </span><span style="font-size:10.0pt;font-family:Consolas;color:#1f497d">--with-mpich=install (or --with-openmpi=install).<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:10.0pt;font-family:Consolas;color:#1f497d"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p> <div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"></div></div></div><div lang="EN-US" link="blue" vlink="purple"><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"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> <b>On Behalf Of </b>Moser Mario<br> <b>Sent:</b> Monday, March 14, 2022 7:02 PM<br> <b>To:</b> cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject:</b> [CP2K:16710] CP2K non zero-code detected<u></u><u></u></span></p> </div> </div> <p class="MsoNormal"><u></u> <u></u></p> <div> <p class="MsoNormal">Hello dear cp2k users,<u></u><u></u></p> </div> <div> <p class="MsoNormal">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></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">Do you know what i could do to fix this ? (configure.log file attached)<u></u><u></u></p> </div> <div> <p class="MsoNormal">these are the last few lines of the log file : <u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">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></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">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></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">Best regards looking forward to any advice you could give me.<u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">Mario<u></u><u></u></p> </div> </div></div></div><div lang="EN-US" link="blue" vlink="purple"><div><div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"><p class="MsoNormal">-- <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> 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=1647988167926000&usg=AFQjCNEbb9rAwMl1v4yVAS5_AjdN57jcog"> https://groups.google.com/d/msgid/cp2k/25222b36-3c80-4e98-acef-eedcc8336f48n%40googlegroups.com</a>.<u></u><u></u></p> </div> </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/6fd7e601-6ee8-4b01-9aaa-0bc9bce99326n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/6fd7e601-6ee8-4b01-9aaa-0bc9bce99326n%40googlegroups.com</a>.<br />