On Fri, Oct 6, 2017 at 9:37 AM, Shirin Jamshidi <shirinjamshidi.gmail.com>
wrote:
> Thanks for your reply and your correction.
> Actually I ado need pmemd.cuda.MPI command to run production step of MD
> simulation with amber on the GPU nodes of my workstation.
>
> I repeat the parallel installation as below:
>
> ./configure -mpi gnu
> make install
> make test
> cd $AMBERHOME/AmberTools/src
> ./configure_mpich gnu
>
> now sander.MPI is built.
>
> How can I able to have pmemd.cuda.MPI as well?
>
>
./configure -mpi -cuda gnu
Hai
Best,
> Shirin
>
> On Fri, Oct 6, 2017 at 1:08 PM, David A Case <david.case.rutgers.edu>
> wrote:
>
> > On Fri, Oct 06, 2017, Shirin Jamshidi wrote:
> > >
> > > I could go forward successfully as below, but finally
> > > I still couldn't run sander.MPI
> >
> > ?? I don't see any error messages in the rest of your email.
> >
> > > ./configure -mpi -cuda -openmp gnu
> > > make install
> >
> > Note: with the -cuda switch, you only make pmemd.cuda.MPI (which you will
> > probably never use.) This command will not build sander.MPI. Get rid
> > of the -cuda and -openmp flags, and run configure and make install again.
> >
> > ....dac
> >
> >
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> >
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Received on Fri Oct 06 2017 - 14:30:03 PDT
