On Mon, Jul 18, 2011, Chirag Vora wrote:
> I installed serial version earlier on 32bit of same OS (ubuntu 10.04)
> using 32bit counterparts of these compilers. It all went perfect that
> time.
>
> As of now I've turned to this 64bit system.
>
> Though I'm working with a CPU with dual core processor. I need MPI
> because I intend to perform Thermodynamic Integration (TI).
For TI, you need to configure a parallel job (as you did), but you don't need
to run "make install" in the AmberTools/src directory, just in the amber10/src
directory. That is, you don't need a parallel version of NAB, just a parallel
version of sander.
However, I think you *will* need to compile a serial version of AmberTools
on your 64-bit machine, using the same compilers that you will use for the
parallel build. You need to do this serial build before doing the parallel
build.
...dac
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Received on Mon Jul 18 2011 - 06:30:04 PDT
