On Wed, Sep 30, 2015, Christina Berti wrote:
>
> Thank you for the fast reply. I am sadly having issues updating my
> amber14 bin directory to include pbsa.MPI. I am following tutorials and
> am not having luck, ever so sadly. I feel that this should be a quick
> update. Thank you again.
First, are you *sure* you need to run parallel pbsa calculations?
Amber users are *mostly* using pbsa in the context of MM/PBSA calculations.
There is not much point there in doing pbsa calculations in parallel; it is
far more straightforward to divide the snapshots among threads.
If you look at line 144 of $AMBERHOME/AmberTools/src/Makefile, you will
see that the installation of pbsa.MPI has been commented out:
# (cd pbsa && $(MAKE) clean && $(MAKE) install.parallel )
You could remove the "#" from column one, and re-run the parallel install, or
just run the indicated commands by hand. But it is likely that there is some
reason for not doing this by default, so you should not be surprised if
problems crop up. (Maybe the people at the UCI group know more about this.)
...hope this helps....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Sep 30 2015 - 12:00:03 PDT
