Re: [AMBER-Developers] Sander parallel build broken by PBSA updates

From: Ray Luo, Ph.D. <ray.luo.uci.edu>
Date: Tue, 16 Feb 2016 12:56:44 -0800

Hi Ross,

So far I can "configure -mpi gnu", "make install", and can also pass
"make sander.BASIC.MPI". I'm running "make test.parallel.MM". I'm
using "mpirun -np 4" for the mpi jobs. This is on Rocks 6.1/Centos
6.1. Which step was the problem?

However I disabled "pbsa_mbfocus" in AmberTools/test/ since I'm in the
process of removing this feature to accommodate incoming CUDA. I also
need to update the test cases for sander/nab/mmpbsa ... which will be
partially in today for sander/nab. I'm trying to get mmpbsa.py to work
with the new python environment.

All the best,
Ray

--
Ray Luo, Ph.D.
Professor
Biochemistry, Molecular Biophysics, Chemical Physics,
Chemical and Biomedical Engineering
University of California, Irvine, CA 92697-3900
On Tue, Feb 16, 2016 at 10:21 AM, Ray Luo, Ph.D. <ray.luo.uci.edu> wrote:
> Hi Ross,
>
> I'm looking into this ... There was a major overhaul of the code in
> addition to new features in the last check in.
>
> All the best,
>
> Ray
>
> --
> Ray Luo, Ph.D.
> Professor
> Biochemistry, Molecular Biophysics, Chemical Physics,
> Chemical and Biomedical Engineering
> University of California, Irvine, CA 92697-3900
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Received on Tue Feb 16 2016 - 13:00:05 PST