Dear all,
I'm trying to run MMPBSA.py.MPI on a local cluster, and my system contains
a K+ that I've added into mdread.F90 as this entry-
else if (atype == 'K+') then
! K+ ionic radius is 152 pm to 1.52 angstroms
! See archive.ambermd.org/201101/0220.html for more info
x(L165-1+i) = 1.52d0 + 1.4d0
I've used the same mdread.F90 file on several different local machines with
the same system, and it works without a problem. MMPBSA works fine for
other systems, like the one in the tutorial.
However, when I try to run MMPBSA on my system with the cluster, I get a
bad atom type: K+ error. So I had my new entry added to the mdread.F90
file, the cluster admin recompiled AmberTools14 (only the parallel version)
using-
export AMBERHOME=/apps/mgmt/appadmin/amber14
configure -mpi intel
make
make install
But I'm still hitting the same bad atom type error. At this, I'm puzzled as
to what's might be going wrong- the mdread.F90 file on the cluster is the
one I've been using, I can see my added entry in the file, and MMPBSA works
fine for other systems. My best guess is that something is going wrong
during the compilation stage that's causing it to somehow miss the new
mdread.F90 file, but I have no idea what'd be causing that.
Best,
Kenneth
--
Ask yourselves, all of you, what power would hell have if those imprisoned
here could not dream of heaven?
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Received on Wed Feb 18 2015 - 13:30:02 PST
