<div>Hi,</div><div><br></div><div>Are you using CP2K on compute canada? If yes, I have some questions regarding the run script and I'd appreciate it if you could share some of your experience on submitting CP2K jobs on CC.</div><div><br></div><div>Best,</div><div>Sarah<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, May 27, 2020 at 1:52:12 AM UTC-4 has...@gmail.com wrote:<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 dir="ltr">Hi Travis and thanks for the answer, <div><br></div><div>I opened the module file it looks like this :</div><div><br></div><div><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)">help([==[</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)">Description</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)">===========</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)">CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"> simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"> methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"> classical pair and many-body potentials.</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)">More information</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)">================</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"> - Homepage: </span><a href="https://l.facebook.com/l.php?u=http%3A%2F%2Fwww.cp2k.org%2F%3Ffbclid%3DIwAR0d4upjKF1WZ9slYpOAYk_KBpqyroUcCe7YLAUzVxdjMVYzAU8anhKVPZE&h=AT0GUT6aehbPgUR-5-QwLA7DrBuWcrTfOtHPLZwC7p08Y052jY55yyXfKx1Ro4Ga-Cv9VfjL4BQJ7zauxh2Eg5uns14FcSqiuDCmUDUKVUNGqbxCaHhL-8fxnBYLp1F7L-ZZpFrDgbI" rel="nofollow noopener" style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://l.facebook.com/l.php?u%3Dhttp%253A%252F%252Fwww.cp2k.org%252F%253Ffbclid%253DIwAR0d4upjKF1WZ9slYpOAYk_KBpqyroUcCe7YLAUzVxdjMVYzAU8anhKVPZE%26h%3DAT0GUT6aehbPgUR-5-QwLA7DrBuWcrTfOtHPLZwC7p08Y052jY55yyXfKx1Ro4Ga-Cv9VfjL4BQJ7zauxh2Eg5uns14FcSqiuDCmUDUKVUNGqbxCaHhL-8fxnBYLp1F7L-ZZpFrDgbI&source=gmail&ust=1622904228971000&usg=AFQjCNGgAVxrnejtkhNXfGvTMDiXj4mVIQ">http://www.cp2k.org/</a><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)">]==])</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)">whatis([==[Description: CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"> simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"> methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"> classical pair and many-body potentials. ]==])</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)">whatis([==[Homepage: </span><a href="https://l.facebook.com/l.php?u=http%3A%2F%2Fwww.cp2k.org%2F]%3D%3D%3Ffbclid%3DIwAR3nXiDRuGLphcFPtw_kp2n1Q1LjDcurV3OnJ_OwlnjRQQlYnwGueIFhFUc&h=AT0GUT6aehbPgUR-5-QwLA7DrBuWcrTfOtHPLZwC7p08Y052jY55yyXfKx1Ro4Ga-Cv9VfjL4BQJ7zauxh2Eg5uns14FcSqiuDCmUDUKVUNGqbxCaHhL-8fxnBYLp1F7L-ZZpFrDgbI" rel="nofollow noopener" style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://l.facebook.com/l.php?u%3Dhttp%253A%252F%252Fwww.cp2k.org%252F%5D%253D%253D%253Ffbclid%253DIwAR3nXiDRuGLphcFPtw_kp2n1Q1LjDcurV3OnJ_OwlnjRQQlYnwGueIFhFUc%26h%3DAT0GUT6aehbPgUR-5-QwLA7DrBuWcrTfOtHPLZwC7p08Y052jY55yyXfKx1Ro4Ga-Cv9VfjL4BQJ7zauxh2Eg5uns14FcSqiuDCmUDUKVUNGqbxCaHhL-8fxnBYLp1F7L-ZZpFrDgbI&source=gmail&ust=1622904228971000&usg=AFQjCNFaBp_WinKSj7Kl8pgTIdp5EwoUiA">http://www.cp2k.org/]==</a><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)">])</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)">local root = "/cvmfs/</span><a href="http://soft.computecanada.ca/easybuild/software/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1?fbclid=IwAR2mdxEnwJKR_KG9FB0iQBHiW7hjbPt0fEyQMA8Xr3cIAtRy3PohZtjXob4" rel="nofollow noopener" style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://soft.computecanada.ca/easybuild/software/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1?fbclid%3DIwAR2mdxEnwJKR_KG9FB0iQBHiW7hjbPt0fEyQMA8Xr3cIAtRy3PohZtjXob4&source=gmail&ust=1622904228972000&usg=AFQjCNHUXEon6kUxwj71gXGMVc5Y9ILMaw">soft.computecanada.ca/easybuild/software/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1</a><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)">"</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)">conflict("cp2k")</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)">depends_on("imkl/2018.3.222")</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)">prepend_path("PATH", pathJoin(root, "bin"))</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)">setenv("EBROOTCP2K", root)</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)">setenv("EBVERSIONCP2K", "4.1")</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)">setenv("EBDEVELCP2K", pathJoin(root, "easybuild/avx512-MPI-intel2018.3-openmpi3.1-cp2k-4.1-easybuild-devel"))</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)">setenv("CP2K_DATA_DIR", "/cvmfs/</span><a href="http://soft.computecanada.ca/easybuild/software/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1/data?fbclid=IwAR0fNuB94-WIqsbRQ0YVJlTsv2H16PbtUX0_WI0ZxfsYszq8lReJMbNjr5o" rel="nofollow noopener" style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://soft.computecanada.ca/easybuild/software/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1/data?fbclid%3DIwAR0fNuB94-WIqsbRQ0YVJlTsv2H16PbtUX0_WI0ZxfsYszq8lReJMbNjr5o&source=gmail&ust=1622904228972000&usg=AFQjCNFm-hZu6SscmVzMCXHfPrs1sVc1dQ">soft.computecanada.ca/easybuild/software/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1/data</a><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)">")</span><br style="color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)">-- Built with EasyBuild version 3.7.0</span><br></div><div><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><br></span></div><div><span style="font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);font-size:13px;white-space:pre-wrap;background-color:rgb(0,153,255)"><br></span></div><div>Is the path to the executable ("local root') :</div><div> <span style="font-size:13px;font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;color:rgb(255,255,255);white-space:pre-wrap;background-color:rgb(0,153,255)">/cvmfs/</span><a href="http://soft.computecanada.ca/easybuild/software/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1?fbclid=IwAR22HKRmt7FIqYTe-97CuLSMVe6eG7gkiPqu7t-uqNiiS-_ux6-Ig_FVo4s" rel="nofollow noopener" style="font-size:13px;color:rgb(255,255,255);font-family:system-ui,-apple-system,system-ui,".SFNSText-Regular",sans-serif;white-space:pre-wrap;background-color:rgb(0,153,255)" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://soft.computecanada.ca/easybuild/software/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1?fbclid%3DIwAR22HKRmt7FIqYTe-97CuLSMVe6eG7gkiPqu7t-uqNiiS-_ux6-Ig_FVo4s&source=gmail&ust=1622904228972000&usg=AFQjCNHj5WPJMuKo3Ty9GSfWsADJKbdsTA">soft.computecanada.ca/easybuild/software/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1</a> ?</div><div><br></div><div>Because i tried that, and it did not work...</div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, May 26, 2020 at 4:24 PM Travis <<a href data-email-masked rel="nofollow">po...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi,<br>
<br>
This looks like you're giving a path to a module file, not the cp2k executable. If you open that module file in a text editor it should tell you the actual path to the executable. <br>
<br>
-T<br>
<br></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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