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
