<div dir="ltr"><div>Dear Matthias:<br></div><div><br></div><div>During Summer and Autumn, I did invest into WSL-Ubuntu.</div><div>The original drive was to learn tleap and antechamber to prepare topologies for ligands.</div><div>In result, I did manage the key steps, </div><div>which are not explained (but granted) in the CP2K QMMM tutorial for Chorismate Mutase.</div><div><br></div><div>Since it took, half of year (in 2021) to learn how to install CP2K under cygwin,</div><div>I got somewhat reluctant to spent another 6 month battling to manage the same under WSL.</div><div><br></div><div></div><div>In mean time, there are several articles to finish </div><div>and several long-term CP2K jobs under cygwin.</div><div><br></div><div>Being isolated in the Russian country side without any support, </div><div>but what I was growing and brewing in the summer, I may not have that much time in my age and under my conditions.</div><div>Since the state rep has my anti-war statement in written - it is up to them<br></div><div>to place me in a penal colony for 7 years, any time.<br></div><div> </div><div>Therefore, by now, I failed to force self to reserve time with the black screen on WSL CP2K.</div><div><br></div><div>In principle, you are right - I should do.</div><div><br></div><div>On the other hand,<br></div><div>since I use Mathematica for 20 years, if having equations, </div><div>trying to program (rather than having passive hopes into "problematic handouts")</div><div>may seem to be a good math-programming time investment.</div><div>This is why I posted the "sort of" simple question.</div><div><br></div><div>I hope you would forgive.<br></div><div><br></div><div>Sincerely,</div><div>Victor <br></div><div><br> </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Nov 21, 2023 at 12:49 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="msg3276331013018676664"> <div lang="en-CH" style="overflow-wrap: break-word;"> <div class="m_3276331013018676664WordSection1"> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11pt">Dear Victor<u></u><u></u></span></p> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt">Did you consider instead of installing and using <a href="https://www.cp2k.org/howto:compile_on_windows_with_cygwin" target="_blank">CP2K with Cygwin</a> to use a Windows Subsystem for Linux (WSL) as suggested? <u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt">Best<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt"><u></u> <u></u></span></p> <div id="m_3276331013018676664mail-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>Tuesday, 21 November 2023 at 09:40<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:19535] graph compilation<u></u><u></u></span></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Dear Mattheas:<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">while still trying to make fes, <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">I managed to get this response<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">$ make ARCH=Cygwin-x86_64-gfortran VERSION=sopt fes<br> Discovering programs ...<br> Version sopt is now an alias for ssmp with OMP_NUM_THREADS=1.<br> Removing stale archives for ssmp ...<br> Resolving dependencies for ssmp ...<br> make -C /cp2k2023/cp2k/exts/dbcsr -f /cp2k2023/cp2k/exts/build_dbcsr/Makefile \<br> ARCHFILE=/cp2k2023/cp2k/arch/Cygwin-x86_64-gfortran.ssmp \<br> LIBDIR=/cp2k2023/cp2k/lib/Cygwin-x86_64-gfortran/ssmp/exts/dbcsr \<br> OBJDIR=/cp2k2023/cp2k/obj/Cygwin-x86_64-gfortran/ssmp/exts/dbcsr \<br> USE_ACCEL="" \<br> ACC="" \<br> ACCFLAGS=""<br> Removing stale archives ...<br> Resolving dependencies ...<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">However, <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">I do not find any executable to be generated neither in<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">cp2k\exe\Cygwin-x86_64-gfortran<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">nor in<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">cp2k\exe<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">May be something is inconsistent about the ssmp file - below I provide its content.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Would you give a hint?<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">Thank you.<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">CC = gcc<br> CPP = <br> AR = ar -r<br> <br> FC = gfortran -fopenmp<br> LD = gfortran -fopenmp<br> <br> CFLAGS = -fopenmp -funroll-loops -ftree-vectorize -march=native -mtune=native <br> <br> DFLAGS = -D__GFORTRAN -D__FFTW3 -D__LIBINT -D__LIBXC -fopenmp<br> <br> FCFLAGS = -g -O2 -funroll-loops -ftree-vectorize -march=native -ffree-form $(DFLAGS) -fopenmp<br> FCFLAGS = -ffree-form -ffree-line-length-none -fno-omit-frame-pointer<br> FCFLAGS += -I/usr/include -I/usr/local/include -I/libint-v2.6.0-cp2k-lmax-7/include <br> FCFLAGS += -fbacktrace -std=f2008 -Wl,--stack,4194304<br> <br> LDFLAGS = $(FCFLAGS) <br> <br> LIBS = -llapack -lblas -lint2 -lxc -lxcf03 -ldl -ldbghelp -lstdc++<br> LIBS += -lgsl -lz -ldl -lm -fopenmp -fopenmp-simd<br> LIBS += -L/usr/local/lib <br> LIBS += /lib/gcc/x86_64-pc-cygwin/7.4.0/libstdc++.a <br> LIBS += /lib/gcc/x86_64-pc-cygwin/7.4.0/libgomp.dll.a<br> LIBS += /lib/libgsl.dll.a /lib/libmpi.dll.a <br> LIBS += /lib/liblapack.dll.a /lib/libblas.dll.a /lib/libhdf5.dll.a /lib/libhdf5_hl.dll.a <br> LIBS += /lib/libfftw3.dll.a /lib/libfftw3_omp.dll.a /lib/libfftw3_threads.dll.a -llapack -lblas <br> LIBS += /lib/libfftw3f.dll.a /lib/libfftw3f_omp.dll.a /lib/libfftw3f_threads.dll.a<br> LIBS += /lib/libfftw3l.dll.a /lib/libfftw3l_omp.dll.a /lib/libfftw3l_threads.dll.a<br> LIBS += /usr/local/lib/libint2.a /usr/local/lib/libfftw3.a /usr/local/lib/libfftw3_threads.a<br> LIBS += /usr/local/lib/libxc.a /usr/local/lib/libxcf03.a /usr/local/lib/libxcf90.a<br> <br> OBJECTS_ARCHITECTURE = machine_gfortran.o <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"><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 8:29 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">That should work, Victor. No clue, why it doesn’t create graph.<VERSION>.</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">Do you have any file in exe/Linux…/ ?</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">Does</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">execlean<br> </span><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">trigger any compiler/linker output?</span><span style="font-size:11pt"><u></u><u></u></span></p> <div id="m_3276331013018676664m_5969571670270239734mail-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 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</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">This runs make, indeed,<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <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:72pt"> <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:72pt"> <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: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">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"> <u></u><u></u></span></p> <div> <div> <p class="MsoNormal" style="margin-left:72pt"> <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;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="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: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">Try just</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 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: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_3276331013018676664m_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: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>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:108pt"> <span style="font-size:11pt">Dear Matthias:<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <span style="font-size:11pt">good evening.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <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: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">Having the CP2K response, as I copy below, <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <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: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">or something else?<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"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <span style="font-size:11pt">Best,<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">$ make fes.sopt ARCH=Linux-x86-64-gfortran VERSION=sopt<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <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: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">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:108pt"> <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:108pt"> <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:108pt"> <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:108pt"> <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:108pt"> <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:108pt"> <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:108pt"> <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:108pt"> <span lang="EN-US" style="font-size:11pt"> </span><span style="font-size:11pt"><u></u><u></u></span></p> <div id="m_3276331013018676664m_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:144pt"> <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:144pt"> <span style="font-size:11pt">Dear developers:<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:144pt"> <span style="font-size:11pt">sorry to bother.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:144pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:144pt"> <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:144pt"> <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:144pt"> <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:144pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:144pt"> <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:144pt"> <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:144pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:144pt"> <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:144pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:144pt"> <span style="font-size:11pt">Thank you.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:144pt"> <span style="font-size:11pt">Victor<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:144pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:144pt"> <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:144pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> </div> </div> <p class="MsoNormal" style="margin-left:144pt"> <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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