[AMBER] cpptraj.MPI query

From: Debarati DasGupta <debarati_dasgupta.hotmail.com>
Date: Sun, 3 Nov 2019 17:39:14 +0000

Can we execute cpptra.MPI using a simple for loop in bash:

Like, I have done this with cpptraj it works; but I cant get it to work for cpptraj.MPI

So when I type this:
For x in `cat list` ; do cpptraj<$x ; echo done for $x ; done

I get my distances calculated.. list is actually 100 input files by the name of distance_1.in distance_2.in distance_3.in .... so on till distance_100.in

Now when I try doing the same thing for cpptraj.MPI

While read x ;
do $MPI_HOME/bin/mpiexec -n 12 cpptraj.MPI -i $x ;

It works for the first entry that is I get output for distance_1.in, but not the other 99 input files..
Any reason what I am be doing wrong.
Just to let you all know, I have exported AMBERHOME, MPI HOME, and LD_LIBRARY PATH properly in my slurm script...

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Received on Sun Nov 03 2019 - 10:00:02 PST
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