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?
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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Received on Fri Oct 06 2017 - 07:00:02 PDT
