Hi Diane,
On May 3, 2006, at 5:45 PM, Diane Fournier wrote:
It seems that in my case this is a bug (see Bugzilla, bug # 74)
related to using the Intel Math Kernel Library (MKL) v. 8.0.1 for
Fourier transforms. The team managing the Altix are trying
different FFT libraries. Eric Lindahl sa
PROTECTED] de la part de Arneh Babakhani
Date: mar. 2006-05-02 23:21
À: Discussion list for GROMACS users
Objet : Re: RE : [gmx-users] segmentation fault in mdrun when using PME
Hello, I'm experiencing the exact same problem, when trying to do some
restrained molecular dynamics of a small pe
nier wrote:
De: [EMAIL PROTECTED] de la part de David van der Spoel
Date: lun. 2006-05-01 13:33
À: Discussion list for GROMACS users
Objet : Re: [gmx-users] segmentation fault in mdrun when using PME
Have you enabled fortran at the compilation stage? In that case try it
without, otherwise ple
De: [EMAIL PROTECTED] de la part de David van der Spoel
Date: lun. 2006-05-01 13:33
À: Discussion list for GROMACS users
Objet : Re: [gmx-users] segmentation fault in mdrun when using PME
Have you enabled fortran at the compilation stage? In that case try
Diane Fournier wrote:
-Original Message-
From: [EMAIL PROTECTED] on behalf of David van der Spoel
Sent: Sat 4/29/2006 2:25 AM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] segmentation fault in mdrun when using PME
Diane Fournier wrote:
Hi, I'm new to Gromac
-Original Message-
From: [EMAIL PROTECTED] on behalf of David van der Spoel
Sent: Sat 4/29/2006 2:25 AM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] segmentation fault in mdrun when using PME
Diane Fournier wrote:
> Hi, I'm new to Gromacs and I'm tr
Diane Fournier wrote:
Hi, I'm new to Gromacs and I'm trying to run a enzyme-ligand complex
molecular dynamics simulation. I have tried doing John
Kerrigan's Drug-Enzyme tutorial and mdrun crashes with segmentation
fault and core dump at the steepest descents minimization step. However,
mdrun w
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