Hi,
Is cpptraj itself not running, or is it crashing with an error message?
That's a fine distinction to be made, since it looks like you're running it
on a cluster. If it is the former, it possible that the cluster environment
itself might have some issues.
Best,
Kenneth
On Mon, Aug 17, 2015 at 10:43 PM, Lara rajam <lara.4884.gmail.com> wrote:
> Dear amber !
>
> I would like to do Cpptraj for clustering in MPI
> I am using qsub to submit the script
>
> I used the input file as below
>
> trajin no_water_no_ion.mdcrd
>
> cluster :1-6 clusters epsilon 2.0 outcnumvtime.dat summary avg.summary.dat
> nofit savepairdist cpopvtime cpop.agr
>
>
> I tried giving it as
>
> cpptraj.MPI -p *.prmtop < input.ptraj > output
>
>
> It is not doing the clustering
>
>
> but if i give the same in serial it is giving the cluster results
>
>
>
> how to do this in .MPI ? thank you
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>
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Received on Mon Aug 17 2015 - 20:00:04 PDT
