[gmx-users] gmx 4.6 does not detect GPUs, but 4.5 does

Leandro Bortot leandro.obt at gmail.com
Fri May 17 03:14:27 CEST 2013

Dear all,

     I have just updated the GROMACS installation at a local cluster which
have 2 GPUs. I installed CUDA 5 with no problems and it was detected by
cmake. No problems during installation.

    With GROMACS 4.5 I was able to use the GPUs of this same cluster, but
now GROMACS 4.6 says that it can't detect the GPUs:

    when I use -gpu_id 01 (0 and 1 were the IDs I used before) , -gpu_id 0
or -gpu_id 1:
Fatal error:
Some of the requested GPUs do not exist, behave strangely, or are not

     without -gpu_id, but with -nb gpu :
Fatal error:
GPU acceleration requested, but no compatible GPUs were detected.

     I searched the list but couldn't find anything about this particular

     Am I doing something wrong? Do I need to activate CUDA or something
like this? The CUDA version which GROMACS 4.5 was using is 3.1
     Any ideas about how could I solve this?

thanks in advance,

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