From mboxrd@z Thu Jan 1 00:00:00 1970 Received: from lists.gentoo.org ([140.105.134.102] helo=robin.gentoo.org) by nuthatch.gentoo.org with esmtp (Exim 4.54) id 1F6nLo-0000Aq-GF for garchives@archives.gentoo.org; Wed, 08 Feb 2006 11:19:09 +0000 Received: from robin.gentoo.org (localhost [127.0.0.1]) by robin.gentoo.org (8.13.5/8.13.5) with SMTP id k18BI1uq020848; Wed, 8 Feb 2006 11:18:01 GMT Received: from uni-bonn.de (mail.uni-bonn.de [131.220.15.112]) by robin.gentoo.org (8.13.5/8.13.5) with ESMTP id k18BI1Xg006861 for ; Wed, 8 Feb 2006 11:18:01 GMT Received: from [131.220.136.22] (HELO [131.220.136.22]) by uni-bonn.de (CommuniGate Pro SMTP 4.2.10) with ESMTP id 28281504 for gentoo-science@lists.gentoo.org; Wed, 08 Feb 2006 12:18:29 +0100 Message-ID: <43E9D383.4040606@uni-bonn.de> Date: Wed, 08 Feb 2006 12:18:27 +0100 From: Mathias Weigt User-Agent: Mozilla Thunderbird 1.0.7 (X11/20051111) X-Accept-Language: en-us, en Precedence: bulk List-Post: List-Help: List-Unsubscribe: List-Subscribe: List-Id: Gentoo Linux mail X-BeenThere: gentoo-science@gentoo.org Reply-to: gentoo-science@lists.gentoo.org MIME-Version: 1.0 To: gentoo-science@lists.gentoo.org Subject: [gentoo-science] Problems with gromacs and fft Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-Archives-Salt: 482c742c-6967-4b0b-aa89-3f4de0484825 X-Archives-Hash: ed768fad1d7aa14300b4cfdfeed80d2a Hello! I don't know whether to file a bug report or not. First I'd like to hear some suggestions. I'm pretty desperate now. I cannot get gromacs to run with PME enabled (which requires fftw) on gentoo. If I turn off PME the job runs. I tried nearly all combinations of fftw (2.1.5, 3.0, 3.1) and also the two latest gromacs versions (3.2.1-r1, 3.3, 3.3-r1 from bugzilla). I turned off mpi, sse, 3dnow and resetted CFLAGS to "-O2 -march=i686" (also on fftw) but nothing gives me a working gromacs :-( I also tried the (slow) built-in fftpack - same result: gromacs stops after some steps (sometimes with segfault) I used gcc (GCC) 3.4.5 (Gentoo 3.4.5, ssp-3.4.5-1.0, pie-8.7.9). Did somebody of got gromacs running with PME on gentoo? The same job runs with the original gromacs-3.2.1-rpms installed on a SUSE-9.3 system. Mathias -- gentoo-science@gentoo.org mailing list