shivkumar bale wrote:
Hi Justin,
Sorry about the email. I just made a mistake while posting. First of all, Thanks for replying. I tried the suggestions you gave like I changed the pbc from full to xyz, removed -Dflex term and also changed the fourier grid spacing but still I am getting the same error. I am attaching the error message with this email. Have a look at it. If you need any more information let me know.

Have a look at the .log file produced by mdrun, if there is one. Otherwise, this really sounds more like a job for your sysadmin, since there is no Gromacs-related output that you have shown thus far to indicate that this is a Gromacs problem.

-Justin

Thanks for your help.
Regards Shivkumar


On Tue, Dec 8, 2009 at 5:53 AM, Justin A. Lemkul <jalem...@vt.edu <mailto:jalem...@vt.edu>> wrote:


    You haven't addressed any of the comments or questions I posted earlier:

    http://lists.gromacs.org/pipermail/gmx-users/2009-December/047294.html

    When asking for free help, demonstrate that you're willing to take
    the advice you're given, and if that fails, state what problems
    remain.  Otherwise, it seems like you're ignoring viable suggestions.

    For the sake of being explicit: your .mdp file is wrong, and the
    dynamics are likely spurious.  Solve these issues (which I have
    described for you!) before moving to a more peripherally-related
    solution.  Also check the .log file; as I said before, Gromacs
    rarely exits without offering its own error messages about what's
    going wrong.  There is nothing in this output that immediately
    suggests your PME spacing is remotely at fault, but other parameters
    in your .mdp file are clearly wrong.

    -Justin

    shivkumar bale wrote:

        Hi Gromacs Users,

        The error:

        mpispawn.c:303 Unexpected exit status

        Child exited abnormally!
        Killing remote processes...DONE

        Following is the link which might help:

        http://www.ece.unm.edu/~etanner/MPI.html
        <http://www.ece.unm.edu/%7Eetanner/MPI.html
        <http://www.ece.unm.edu/~etanner/MPI.html>>



        I think the above error is because of the PME calculations and
        changing the grid spacing might work. But I dont know how to
        change the grid spacing. Do you have any idea regarding that? Or
        if you think the error is due to some other reason let me know.

        I am attaching the .mdp file with this email.

        Thanks for the help.

        Regards

        Shivkumar


-- ========================================

    Justin A. Lemkul
    Ph.D. Candidate
    ICTAS Doctoral Scholar
    MILES-IGERT Trainee
    Department of Biochemistry
    Virginia Tech
    Blacksburg, VA
    jalemkul[at]vt.edu <http://vt.edu/> | (540) 231-9080
    http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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--
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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