On Mon, Sep 7, 2015 at 12:48 PM, Timothy Christopher Schutt <
tschutt.mymail.mines.edu> wrote:
> Okay - so I think maybe I'm missing something in the Amber14 install? Going
> through the tutorials I still can't get TI to work (with pmemd or sander).
> I keep getting the same "number of processors must be >1" error (even
> though -np >1) when I get to the point of trying to run the groupfile. At
> first when I thought it was working with sander that was because I
> referenced the old Amber12 sander still on my computer which does run.
> When I update the path to the Amber14 it won't run. Ideas?? Thanks so much
> for helping!
>
I'm a little confused as to what's happening here. Also, since you don't
give exact input and output, I have to guess what happened (which may or
may not be accurate). Two things come to mind:
1.
mpirun -np 2 sander -ng 2 -groupfile ...
The problem with the above is it needs to be sander.MPI, not sander.
2.
mpirun -np 2 sander.MPI -ng 2 -groupfile ...
In this case, the "mpirun" being used is from a different MPI than the
mpif90/mpicc that were used to build parallel Amber. You need to make sure
that the same MPI is used throughout.
If neither of those apply, you will need to be more specific with your
problems (descriptions are rarely specific enough unless accompanied by
exact input/output).
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Sep 07 2015 - 11:00:04 PDT
