[gmx-users] Desktop Freezes While Using mdrun-gpu

[Solomon Berman]

Hello friends,

I'm writing today to see if anyone could offer further insight/commentary than the current available documentation and comments from the program itself concerning the following problem.

I am currently using mdrun-gpu, v 4.5.3, utilizing my GPU, an NVIDIA GeForce GT 330M.  When I run the program, my desktop freezes, though I am able to move my cursor about.  I can hear the fan growing louder and the computer heating up, as it always does when I use the CPU mdrun.  

Browsing the available documentation, I recognize that my particular GPU is not listed as one of the tested.  However, from reading further, and from the error codes generated by mdrun-gpu, I am suspect that it is possible to use a GPU not listed in the manual, so long as the other requirements (such as the use of the OpenMM library) are met.

Could anyone who is using the GPU version perhaps offer some insight into what is occurring and any potential fixes that may be successful?  I would be most appreciative?  Also, if I haven't provided enough information, I'm more than happy to answer any questions quickly and succinctly to do so!

Many thanks for any help anyone can provide!

Best,

Solomon Berman
Department of Chemistry
Boston University
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