[gmx-users] segmentation fault

[Dinesh Pinisetty]

Dear Dr.Berk,
        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........
Thanking you,
Dinesh.






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>



To:   gmx-users at gromacs.org
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
>
>
>
>
>
>Hi,
>   Could anyone check out the mdp file which I am sending,When I am
running
>grompp I am not getting any errors or Warnings except one related to 1
atom
>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...........
>Thanking you,
>dinesh.

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.

Berk.

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