Hi, Mark,<br><br>Thank you for help. It works. But now I have new fatal error:<br><br>Fatal error:<br>The number of nodes (1) is not a multiple of the number of simulations (2)<br><br>MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD <br>
with errorcode -1.<br><br>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<br>You may or may not see output from other processes, depending on<br>exactly when Open MPI kills them.<br><br><br>What does it mean about nodes? Thank you!<br>
<br>Bo<br><br><div class="gmail_quote">On Thu, Mar 1, 2012 at 7:42 PM, <span dir="ltr"><<a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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Today's Topics:<br>
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1. Re: mdrun -multi flag (Mark Abraham)<br>
2. Re: dihedral distributions (Juliette N.)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Fri, 02 Mar 2012 10:17:12 +1100<br>
From: Mark Abraham <<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>><br>
Subject: Re: [gmx-users] mdrun -multi flag<br>
To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br>
Message-ID: <<a href="mailto:4F500378.7030006@anu.edu.au">4F500378.7030006@anu.edu.au</a>><br>
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<br>
On 2/03/2012 10:15 AM, bo.shuang wrote:<br>
> Hello, all,<br>
><br>
> I am trying to do REMD simulation. So I used command:<br>
><br>
> mdrun -s t2T.tpr -multi 2 -replex 1000<br>
><br>
> And gromacs gives error report:<br>
> Fatal error:<br>
> mdrun -multi is not supported with the thread library.Please compile<br>
> GROMACS with MPI support<br>
> For more information and tips for troubleshooting, please check the<br>
> GROMACS<br>
> website at <a href="http://www.gromacs.org/Documentation/Errors" target="_blank">http://www.gromacs.org/Documentation/Errors</a><br>
><br>
> Then I tried re-install mdrun:<br>
> ./configure --enable-mpi --program-suffix=_mpiq<br>
> make mdrun<br>
> make install-mdrun<br>
><br>
> It looks fine, but I still cannot use multi flag, and it is still the<br>
> same error. I don't know what the problem is and what I should do<br>
> next. Thank you for help!<br>
<br>
With that program suffix, you need to use mdrun_mpiq<br>
<br>
Mark<br>
<br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Thu, 1 Mar 2012 20:42:06 -0500<br>
From: "Juliette N." <<a href="mailto:joojoojooon@gmail.com">joojoojooon@gmail.com</a>><br>
Subject: Re: [gmx-users] dihedral distributions<br>
To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br>
Message-ID:<br>
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