<div dir="ltr">than you Sergey for mention about silent ignoring the flags. I will compile with libint 1.1.5 (1.1.4 resp) and will get back to you how i am getting on. The usage of XC functionals and HF exchange is crucial for me at the moment. I want to do mixed QM/MM calcs and also have a project I need to use HF so that's why I was bit in rush having this compiled properly. and yes, just checked the compilation logs and the error was indeed libxc not libint.<div><br></div><div>Drahomir</div></div><div class="gmail_extra"><br><div class="gmail_quote">On 29 March 2016 at 14:50, Sergey Chulkov <span dir="ltr"><<a href="mailto:sergeya...@gmail.com" target="_blank">sergeya...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Drahomir,<br><br>the source code depends on the flag -D__LIBINT, not -D__LIBINT2. All unknown macro definitions are silently ignored, that is why your version of cp2k has been compiled without libint support.<br><br>The error message you mentioned probably reads: "This version of CP2K ONLY works with libxc versions 2.2.2 and above" and is related to a different library (libxc, not libint). If you use the flag -D__LIBXC2 in your arch file please ensure that you provided correct path to the libxc headers as well. By the way, you can simply omit this flag if you do not plan to use the &LIBXC subsection of the section &XC_FUNCTIONAL.<br><br>Best wishes,<br>Sergey.<div><div class="h5"><br><br>On Tuesday, March 29, 2016 at 12:41:13 PM UTC+1, drahomirko wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Thank you for reply Sergey,<div><br></div><div>I used D__LIBINT2 flag and paths to headers and static libs. I also tried D_LIBINT and libint version 1 but the compilation was aborted with something like: "this version only supports libint2" and D__LIBINT2 with libint v1 gave me wrapper error. As I mentioned in earlier post, there has been no error message during compilation with libint2. I saw the posts here regarding wrapper problem, but didn't think it was my case since compilation was OK.</div><div><br></div><div>any hints?</div><div><br></div><div>Drahomir<br><br>On Tuesday, 29 March 2016 09:40:12 UTC+1, drahomirko wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi,<div><br></div><div>I compiled cp2k-3.0 no problem at all. calcs are running fine, all good. the problem occurs when I try to run HF calcs - segfault. when I ran test, all except HF passed. the error message reads that libint not found. before anyone asks, all flags and paths were set correctly. </div><div><br></div><div>I'd appreciate if someone can help me out with this coz after a week trying to have it working I am scratching walls now.</div><div><br></div><div>Thanx a mil.</div><div><br></div><div>Drahomir</div></div></blockquote></div></div></blockquote></div></div></div><div class="HOEnZb"><div class="h5">
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