Membrane builder issue (no registered platform called CUDA)

Acellera / htmd

HTMD: Programming Environment for Molecular Discovery

https://software.acellera.com/docs/latest/htmd/index.html

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Membrane builder issue (no registered platform called CUDA) #1004

Closed shozebhaider closed 3 years ago

shozebhaider commented 3 years ago

I am trying to use your membrane builder tutorial. When I run it I keep getting the error message

Exception: There is no registered Platform called "CUDA"

I am using GTX3070 GPU with Driver 465.31 Cuda version 11.3 HTMD version 1.24.8

Any clues would be helpful. Best wishes

Shozeb

stefdoerr commented 3 years ago

Hi Shozeb. This is curious. Are you talking about HTMD or some singularity app? Can you send me the whole error log and the commands which ran? Membrane builder should not really depend on GPUs.

shozebhaider commented 3 years ago

Hi @stefdoerr Please take a look at the notebook (link attached). Apologies for the delay in response. https://www.dropbox.com/s/0oj2whhcl9vmu9l/Lipids_notebook.ipynb?dl=0

stefdoerr commented 3 years ago

I see, it's the automatic equilibration which is failing. Can you try just setting equilibrate to False? You can then equilibrate with other software like ACEMD3, it's not critical to membranbuilder, it's just an added convenience function

shozebhaider commented 3 years ago

Many thanks. I shall test and close the ticket shortly.