<div dir="ltr"> <div>May be it would be easier for me to write own FES code in Mathematica.</div><div><br></div><div>For example the DOS python utility from CP2K never worked on my notebook,</div><div>and I coded a Mathematica notebook.</div><div><br></div><div>There is this book <br></div><div>Ch. Chipot A. Pohorille (Eds.)<br>Free Energy Calculations<br>Theory and Applications</div><div><br></div><div>According to your knowledge,<br></div><div>does it have the equation set that I would be able to use with the</div><div>HILLS and COLVAR prints by CP2K?</div><div><br></div><div>Thank you.</div><div>Best</div> </div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jul 6, 2023 at 8:29 PM Krack Matthias <<a href="mailto:matthias.krack@psi.ch">matthias.krack@psi.ch</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"><div class="msg5969571670270239734"> <div lang="en-CH" style="overflow-wrap: break-word;"> <div class="m_5969571670270239734WordSection1"> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt">That should work, Victor. No clue, why it doesn’t create graph.<VERSION>.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt">Do you have any file in exe/Linux…/ ?<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt">Does<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt">make ARCH=Linux-x86-64-gfortran VERSION=sopt</span><span style="font-size:11pt"> <span lang="EN-US">execlean<br> </span></span><span style="font-size:11pt">make ARCH=Linux-x86-64-gfortran VERSION=sopt</span><span lang="EN-US" style="font-size:11pt"> fes<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt">trigger any compiler/linker output?<u></u><u></u></span></p> <div id="m_5969571670270239734mail-editor-reference-message-container"> <div> <div style="border-width:1pt medium medium;border-style:solid none none;border-color:rgb(181,196,223) currentcolor currentcolor;padding:3pt 0cm 0cm"> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12pt;margin-left:36pt"> <b><span style="font-size:12pt;color:black">From: </span></b><span style="font-size:12pt;color:black"><a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Victor Volkov <<a href="mailto:volkovskr@gmail.com" target="_blank">volkovskr@gmail.com</a>><br> <b>Date: </b>Thursday, 6 July 2023 at 19:18<br> <b>To: </b><a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:19070] graph compilation<u></u><u></u></span></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">This runs make, indeed,<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">but it seems an idle run:<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">I do not see neither fes.sopt nor graph.sopt <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">to be generated in the exe directory.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">:-)<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Victor<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> </div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> <div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">On Thu, Jul 6, 2023 at 7:59 PM Krack Matthias <<a href="mailto:matthias.krack@psi.ch" target="_blank">matthias.krack@psi.ch</a>> wrote:<u></u><u></u></span></p> </div> <blockquote style="border-width:medium medium medium 1pt;border-style:none none none solid;border-color:currentcolor currentcolor currentcolor rgb(204,204,204);padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <div> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US" style="font-size:11pt">Dear Victor</span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US" style="font-size:11pt"> </span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US" style="font-size:11pt">Try just</span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US" style="font-size:11pt"> </span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span style="font-size:11pt">make ARCH=Linux-x86-64-gfortran VERSION=sopt</span><span lang="EN-US" style="font-size:11pt"> fes</span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US" style="font-size:11pt"> </span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US" style="font-size:11pt">HTH</span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US" style="font-size:11pt"> </span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US" style="font-size:11pt">Matthias</span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US" style="font-size:11pt"> </span><span style="font-size:11pt"><u></u><u></u></span></p> <div id="m_5969571670270239734m_-1231280628860174380mail-editor-reference-message-container"> <div> <div style="border-width:1pt medium medium;border-style:solid none none;padding:3pt 0cm 0cm;border-color:currentcolor"> <p class="MsoNormal" style="margin-bottom:12pt;margin-left:72pt"> <b><span style="font-size:12pt;color:black">From: </span></b><span style="font-size:12pt;color:black"><a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Victor Volkov <<a href="mailto:volkovskr@gmail.com" target="_blank">volkovskr@gmail.com</a>><br> <b>Date: </b>Thursday, 6 July 2023 at 18:46<br> <b>To: </b><a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:19069] graph compilation</span><span style="font-size:11pt"><u></u><u></u></span></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">Dear Matthias:<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">good evening.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">Sorry to bother in the graph compilation.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">Having the CP2K response, as I copy below, <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">what should I add to the arch file<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">...<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">or something else?<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">Thank you.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">Best,<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">Victor<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">$ make fes.sopt ARCH=Linux-x86-64-gfortran VERSION=sopt<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">Discovering programs ...<br> make: *** No rule to make target 'fes.sopt'. Stop.<u></u><u></u></span></p> </div> </div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> <div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">On Wed, Jun 28, 2023 at 10:22 AM Krack Matthias <<a href="mailto:matthias.krack@psi.ch" target="_blank">matthias.krack@psi.ch</a>> wrote:<u></u><u></u></span></p> </div> <blockquote style="border-width:medium medium medium 1pt;border-style:none none none solid;padding:0cm 0cm 0cm 6pt;margin:5pt 0cm 5pt 4.8pt;border-color:currentcolor currentcolor currentcolor rgb(204,204,204)"> <div> <div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span lang="DE-CH" style="font-size:11pt">Hi Victor</span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:72pt"> <span lang="DE-CH" style="font-size:11pt"> </span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:72pt"> <span lang="EN-US" style="font-size:11pt">The binary graph.<VERSION> is created by default when CP2K is built. So, you should find it after a successful CP2K build in the folder cp2k/exe/<ARCH>/ where also the cp2k binary is stored. You can create it selectively via the make target “fes”, e.g. by “make ARCH=… VERSION=… fes”.</span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:72pt"> <span lang="EN-US" style="font-size:11pt"> </span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:72pt"> <span lang="EN-US" style="font-size:11pt">HTH</span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:72pt"> <span lang="EN-US" style="font-size:11pt"> </span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:72pt"> <span lang="EN-US" style="font-size:11pt">Matthias</span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:72pt"> <span lang="EN-US" style="font-size:11pt"> </span><span style="font-size:11pt"><u></u><u></u></span></p> <div id="m_5969571670270239734m_-1231280628860174380m_-591903662658027893mail-editor-reference-message-container"> <div> <div style="border-width:1pt medium medium;border-style:solid none none;padding:3pt 0cm 0cm;border-color:currentcolor"> <p class="MsoNormal" style="margin-bottom:12pt;margin-left:108pt"> <b><span style="font-size:12pt;color:black">From: </span></b><span style="font-size:12pt;color:black"><a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Victor Volkov <<a href="mailto:volkovskr@gmail.com" target="_blank">volkovskr@gmail.com</a>><br> <b>Date: </b>Tuesday, 27 June 2023 at 21:14<br> <b>To: </b>cp2k <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br> <b>Subject: </b>[CP2K:18999] graph compilation</span><span style="font-size:11pt"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <span style="font-size:11pt">Dear developers:<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <span style="font-size:11pt">sorry to bother.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:108pt"> <span style="font-size:11pt">CP2K instructs that graph.sopt should be compiled on its own.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <span style="font-size:11pt">I found three F-files on git, and copied them<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <span style="font-size:11pt">and placed into created graph directory.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <span style="font-size:11pt">When I tried to use gfortran, it started but with errors: please, see below.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <span style="font-size:11pt">If possible, would you hint how to compile this tool?<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <span style="font-size:11pt">I run under both, Cygwin and WLS-Ubuntu.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <span style="font-size:11pt">Thank you.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <span style="font-size:11pt">Victor<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <span style="font-size:11pt"> gfortran graph.f -o graph.sopt<br> graph.f:18:1:<br> PROGRAM graph<br> 1<br> Error: Non-numeric character in statement label at (1)<br> graph.f:18:1:<br> PROGRAM graph<br> 1<br> Error: Unclassifiable statement at (1)<u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:108pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> </div> </div> <p class="MsoNormal" style="margin-left:108pt"> <span style="font-size:11pt">-- <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 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