[mvapich-discuss] mvapich and gromacs4.6

[Jiri Kraus]

Dear Yang,

please also add the output of mdrun. GROMACS supports one GPU per MPI rank so you need to start as many ranks per node as there are GPUs in a node to utilize all GPUs.

Hope this helps

Jiri

Sent from my smartphone, I apologize for spelling errors and auto correction typos.

----- Reply message -----
Von: "sreeram potluri" <potluri.2 at osu.edu>
An: "hpc at lzu.edu.cn" <hpc at lzu.edu.cn>
Cc: "mvapich-discuss" <mvapich-discuss at cse.ohio-state.edu>
Betreff: [mvapich-discuss] mvapich and gromacs4.6
Datum: Sa., Nov 16, 2013 18:11

Dear Yang,

To make sure I understand you correctly, you are seeing an issue when running Gromacs across two or more GPUs on the same node, using MVAPICH2?

MVAPICH2 does has support for GPU-GPU MPI communication on multi-GPU nodes. Can you give some more information below about the issue?

the configure options you used to build the library

the command you are using for the run

a backtrace, if its a hang, or the error, if its a failure

configuration of the nodes

This will help us see what could be going on.

Best
Sreeram Potluri


On Fri, Nov 15, 2013 at 7:28 AM, <hpc at lzu.edu.cn<mailto:hpc at lzu.edu.cn>> wrote:
Dear All

   I want to install gromacs4.6 at infiniband network.I installed the mvapich2-2.0a, gromacs4.6 support the GPUs,but when I running mpirun with mvapich,I found mvapich is only running one GPU, if I use two or more GPU, gromacs is not running. Anyone meet this problem? openmpi is support muliti-GPU.I don not know if the mvapich is only support one GPU. Maybe I install process have problem. anyone have suggestion for me, I am very appreciate. thanks!

Best wishes


yang

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