[AMBER] cpptraj cluster in MPI

From: Lara rajam <lara.4884.gmail.com>
Date: Mon, 17 Aug 2015 22:43:09 -0400

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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Received on Mon Aug 17 2015 - 20:00:03 PDT
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