<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi Umar<o:p></o:p></span></p> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">It seems that you have built a cp2k.psmp version with<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">make -j 4 ARCH=</span><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">local</span><span style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"> VERSION=</span><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">psmp<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">and thus the full CP2K regression test can be run in the same folder with<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">make -j 4 ARCH=</span><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">local</span><span style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"> VERSION=</span><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">psmp test<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">or a part of it with (only the test inputs in the folder ATOM/regtest-1)<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">make -j 4 ARCH=</span><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">local</span><span style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"> VERSION=</span><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">psmp TESTOPTS=”--restrictdir ATOM/regtest-1” test<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Best<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></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-family:"Calibri",sans-serif;color:black">From: </span></b><span style="font-family:"Calibri",sans-serif;color:black">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of Umar Yahaya <umaryahaya996@gmail.com><br> <b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br> <b>Date: </b>Tuesday, 10 December 2024 at 15:37<br> <b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br> <b>Subject: </b>Re: [CP2K:20960] Running CP2K Regression Tests<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Hi Matthias,<o:p></o:p></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Thank you for the quick response. <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Below is what prompted after running the "make" command in the root directory of the code.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">make -j 4 ARCH=Linux-x86_64 VERSION=mycp ATOM<br> Discovering programs ...<br> make: *** No rule to make target 'ATOM'. Stop.<o:p></o:p></p> </div> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Note: mycpy is an alias of /home/umar/Downloads/cp2k-2024.2/exe/local/cp2k.psmp and ATOM, from what I understand, means the test to be conducted.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Best regards,<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Umar<o:p></o:p></p> </div> </div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">On Tue, Dec 10, 2024 at 9:08<span style="font-family:"Arial",sans-serif"> </span>PM Krack Matthias <<a href="mailto:matthias.krack@psi.ch">matthias.krack@psi.ch</a>> wrote:<o:p></o:p></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> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="DE-CH" style="font-size:11.0pt">Hi Umar</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="DE-CH" style="font-size:11.0pt"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">Just try to run the make command again with the target name “test” appended, e.g.</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">make -j16 ARCH=<arch name> VERSION=psmp test</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">(see <a href="https://www.cp2k.org/dev:regtesting" target="_blank"> https://www.cp2k.org/dev:regtesting</a>)</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">Best</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">Matthias</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><o:p></o:p></p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <b><span style="font-family:"Calibri",sans-serif;color:black">From: </span></b><span style="font-family:"Calibri",sans-serif;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 Umar Yahaya <<a href="mailto:umaryahaya996@gmail.com" target="_blank">umaryahaya996@gmail.com</a>><br> <b>Reply 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>Date: </b>Tuesday, 10 December 2024 at 14:54<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>[CP2K:20958] Running CP2K Regression Tests</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> Dear CP2K Users,<o:p></o:p></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> I installed the cp2k-2024.2 version and now I am trying to do some regression tests but I am not sure how to go about it.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> Am I to navigate to the cp2k/tests directory for the test or do I have to copy the whole directory somewhere in my system? I can see many files together with do_regtest.py in that folder.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> When I run "python do_regtest.py -h" from my terminal in that directory this prompt:<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:72.0pt"> /Downloads/cp2k-2024.2/tests$ python do_regtest.py -h<br> usage: do_regtest.py [-h] [--mpiranks MPIRANKS] [--ompthreads OMPTHREADS]<br> [--maxtasks MAXTASKS] [--num_gpus NUM_GPUS]<br> [--timeout TIMEOUT] [--maxerrors MAXERRORS]<br> [--mpiexec MPIEXEC] [--smoketest] [--valgrind]<br> [--keepalive] [--flagslow] [--debug]<br> [--restrictdir RESTRICTDIR] [--skipdir SKIPDIR]<br> [--workbasedir WORKBASEDIR] [--skip_unittests]<br> [--skip_regtests]<br> arch version<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> I do not understand how to run the tests on the cp2k website.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> Thank you in anticipating your guidance.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="color:#888888">Umar</span><o:p></o:p></p> </div> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:72.0pt"> -- <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="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/CAHN%2BkCQ2mbj5uPsFbPuRq1DF28Z%2BPiKr0KyyHLUsFOE-uX77Kw%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/CAHN%2BkCQ2mbj5uPsFbPuRq1DF28Z%2BPiKr0KyyHLUsFOE-uX77Kw%40mail.gmail.com</a>.<o:p></o:p></p> </div> </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="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/ADC30FBB-7BE4-4981-AC8D-FF48A9443222%40psi.ch?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/ADC30FBB-7BE4-4981-AC8D-FF48A9443222%40psi.ch</a>.<o:p></o:p></p> </div> </blockquote> </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="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/CAHN%2BkCTVDQzspD4NW1sA46tC_e%3DN-DcRWUn%3DpXa-tXoLQRkV0Q%40mail.gmail.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/CAHN%2BkCTVDQzspD4NW1sA46tC_e%3DN-DcRWUn%3DpXa-tXoLQRkV0Q%40mail.gmail.com</a>.<br> <br> <o:p></o:p></p> </div> </body> </html> <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 visit <a href="https://groups.google.com/d/msgid/cp2k/10567704-D338-4324-86DF-EB9CF315826E%40psi.ch?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/10567704-D338-4324-86DF-EB9CF315826E%40psi.ch</a>.<br />