Thank you very much for your immediately reply. I have recompiled amber16
with MPICH3.1.4, and passed all the test of amber. The
Amber16_benchmark_suite is running. Although the performance of this amber
version is still evaluating, the hfi error does not occur. After the
benchmark has finished, I will attach it below:)
Thank you for taking your time.
Jacky
2017-01-08 21:25 GMT+08:00 David Case <david.case.rutgers.edu>:
> On Sat, Jan 07, 2017, Ross Walker wrote:
>
> > ...better yet just download mpich and compile it yourself. E.g.
>
> Equivalent to what Ross suggests:
>
> cd $AMBERHOME/AmberTools/src
> ./configure_mpich --help
>
> and follow the instructions. This is the recommended procedure to install
> MPI
> if you don't already have one that works, and if you don't have specialized
> interconnect hardware that needs something else.
>
> (And, of course, be sure you actually *need* pmemd.cuda.MPI.)
>
> ...dac
>
>
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>
--
Lei Zhao, Ph.D.
International Joint Cancer Institute of the Second Military Medical
University
National Engineering Research Center for Antibody Medicine
New Library Building 11th floor,800 Xiang Yin Road
Shanghai 200433
P.R.China
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Received on Sun Jan 08 2017 - 07:00:03 PST
