[gmx-users] segmentation fault
dpinis1 at lsu.edu
Tue Aug 17 18:08:29 CEST 2004
I tried with having 0.9 for rlist and rcoulomb,1.4 for rvdw.It did
not work for me either.At step 0 itself it says segmentation fault.My
topology file has shows that 5409 water molecules are added along with 96
molecules of DPPC.As Dr.David said I tried to do energy minimization with
only DPPC molecules without water molecules even then I got at step 0 the
same error "SEGMENTATION FAULT".
I do not understand what the problem is?As a beginner to GROMACS I
tried everything with little knowledge I have,Please let me know with your
experience what should I test for to checkout the error........
From:gmx-users-bounces at gromacs.org on 08/17/2004 10:22 AM ZE2
Sent by: gmx-users-bounces at gromacs.org
Please respond to Discussion list for GROMACS users <gmx-users at gromacs.org>
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cc: (bcc: Dinesh Pinisetty/dpinis1/LSU)
Subject: Re: [gmx-users] segmentation fault
>From: Dinesh Pinisetty <dpinis1 at lsu.edu>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: Re: [gmx-users] segmentation fault
>Date: Mon, 16 Aug 2004 11:38:44 -0500
> Could anyone check out the mdp file which I am sending,When I am
>grompp I am not getting any errors or Warnings except one related to 1
>name which I think is very minor(It syas that its taking atom name of
>topol.top into accout instead of a mismatch found in .gro file).
> I really appreciated any help extended...........
0.5 nm for rcoulomb and rlist is far too short.
You probably want to have all cut-off's, including rvdw at 0.9.
The same problem came up in the "pme + barostat" mails
a few days ago.
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