Re: [OMPI users] GROMACS with openmpi

[Jeff Squyres (jsquyres) via users]

You might want to ask your question to the Gromacs community -- they can 
probably be more helpful than we can (we know little / nothing about Gromacs).

Good luck!



On Feb 11, 2021, at 10:46 AM, Wenhao Yao via users 
mailto:users@lists.open-mpi.org>> wrote:


Thanks for helping me though it a question out of topic,
   Could I know under which category should I 
run the given command from your side. For example under OPENMPI's or any of 
GROMACS...
Thanks for your attention, I appreciate any suggestions from your side.







Best,




On Thu, Feb 11, 2021 at 3:36 AM Gilles Gouaillardet via users 
mailto:users@lists.open-mpi.org>> wrote:

This is not an Open MPI question, and hence not a fit for this mailing list.



But here we go:

first, try

cmake -DGMX_MPI=ON ...

if it fails, try

cmake -DGMX_MPI=ON -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx ...



Cheers,



Gilles

- Original Message -

Hi, MPI developers and users,
   I want to run GROMACS using gmx_mpi rather than gmx, could you give 
me a hand on how to do that?
Thanks a lot!



Cheers,





--
Jeff Squyres
jsquy...@cisco.com

Re: [OMPI users] GROMACS with openmpi

[Wenhao Yao via users]

Thanks for helping me though it a question out of topic,
   Could I know under which category should
I run the given command from your side. For example under OPENMPI's or any
of GROMACS...
Thanks for your attention, I appreciate any suggestions from your side.







Best,




On Thu, Feb 11, 2021 at 3:36 AM Gilles Gouaillardet via users <
users@lists.open-mpi.org> wrote:

> This is not an Open MPI question, and hence not a fit for this mailing
> list.
>
>
>
> But here we go:
>
> first, try
>
> cmake -DGMX_MPI=ON ...
>
> if it fails, try
>
> cmake -DGMX_MPI=ON -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx ...
>
>
>
> Cheers,
>
>
>
> Gilles
>
> - Original Message -
>
>
> Hi, MPI developers and users,
>I want to run GROMACS using *gmx_mpi* rather than *gmx*, could
> you give me a hand on how to do that?
> Thanks a lot!
>
>
>
> Cheers,
>
>
>
>
>

Re: [OMPI users] GROMACS with openmpi

[Gilles Gouaillardet via users]

This is not an Open MPI question, and hence not a fit for this mailing 
list.



But here we go:

first, try

cmake -DGMX_MPI=ON ...

if it fails, try

cmake -DGMX_MPI=ON -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx .
..



Cheers,



Gilles 

- Original Message -


Hi, MPI developers and users,
   I want to run GROMACS using gmx_mpi rather than gmx, could 
you give me a hand on how to do that? 
Thanks a lot!



Cheers,


 

[OMPI users] GROMACS with openmpi

[Wenhao Yao via users]

Hi, MPI developers and users,
   I want to run GROMACS using *gmx_mpi* rather than *gmx*, could
you give me a hand on how to do that?
Thanks a lot!



Cheers,