Thank you Szilard for the informative response.
Indeed, I set to have the update on GPU using the
However, it switches to “update cpu” because of the below conditions pointed out in the log file.
Update task on the GPU was required, by the GMX_FORCE_UPDATE_DEFAULT_GPU environment variable, but the following condition(s) were not satisfied:
Domain decomposition is only supported with constraints when update groups are used. This means constraining all bonds is not supported, except for small molecules, and box sizes close to half the pair-list cutoff are not supported.
Will use CPU version of update.
If I am not wrong it required to have the “constraints = h-bonds” instead of the all-bonds, however the point is that I have already have the constraints = h-bonds in my mdp file.
I have a periodic molecule in the system (a slab), which I think it might causes to switch the asked “-update gpu” to “-update cpu”, don’t you?
Also, I see bunch of “peer mapping resources exhausted” massages as below in the log file, I wonder how one can avoid these?
GPU peer access not enabled between GPUs 0 and 9 due to unexpected return value from cudaDeviceEnablePeerAccess: peer mapping resources exhausted
GPU peer access not enabled between GPUs 1 and 9 due to unexpected return value from cudaDeviceEnablePeerAccess: peer mapping resources exhausted