Thank you lina, <br><br>I have been using 4.5.3 in other systems without any problems using openmpi.<br>But this cluster had MPICH which is an implementation of MPI just like openmpi. <br>Even I am new to these terminologies. <br>
I will try installing gromacs 4.5.4. Thanks!<br><br>Thank you<br>With Regards<br>M. Kavyashree<br><br><div class="gmail_quote">On Tue, Jul 12, 2011 at 10:15 PM, lina <span dir="ltr"><<a href="mailto:lina.lastname@gmail.com">lina.lastname@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div class="im">On Wed, Jul 13, 2011 at 12:21 AM, Justin A. Lemkul <<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>> wrote:<br>
><br>
><br>
> Kavyashree M wrote:<br>
>><br>
>> Dear users,<br>
>><br>
>> I was trying to run gromacs-4.5.3 in IBMcluster using mpich-1.2.7<br>
>> rather than openmpi. But I was getting some error. Sorry I donot<br>
>> remember the error. But Is it possible to run gromacs-4.5.3 using<br>
>> mpich implementation?<br>
<br>
</div>I guess yes.<br>
<br>
I checked version 4.5.3 (why you don't try V4.5.4?) since I am not so<br>
sure about the difference of openmpi and mpich.<br>
<br>
./configure --help<br>
<br>
--enable-mpi Compile for parallel runs using MPI (instead of<br>
threads)<br>
--enable-mpi-environment=VAR<br>
Only start parallel runs when VAR is set<br>
--disable-mpi-in-place Disable MPI_IN_PLACE. For MPI implementations that<br>
have broken support for it (some versions of MPICH,<br>
for example).<br>
<br>
"(some versions of MPICH, for example)."<br>
so my none-knowledge-based guess is that it supports.<br>
<div class="im"><br>
<br>
>><br>
><br>
> Probably, but without an actual error message and a complete description<br>
> (including commands - configuration? compilation? running mdrun?) of what<br>
> you were doing when the error occurred, you're not going to get any useful<br>
> assistance.<br>
><br>
> -Justin<br>
><br>
> --<br>
> ========================================<br>
><br>
> Justin A. Lemkul<br>
> Ph.D. Candidate<br>
> ICTAS Doctoral Scholar<br>
> MILES-IGERT Trainee<br>
> Department of Biochemistry<br>
> Virginia Tech<br>
> Blacksburg, VA<br>
> jalemkul[at]<a href="http://vt.edu" target="_blank">vt.edu</a> | (540) 231-9080<br>
> <a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>
><br>
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<br>
<br>
</div>--<br>
Best Regards,<br>
<font color="#888888"><br>
lina<br>
</font><div><div></div><div class="h5">--<br>
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