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Calculation run in GPU vrsion of charmm
#37956 07/02/20 04:03 AM
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vht Offline OP
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Dear all,

I have submitted the calculation for the GPU version of charmm in the cluster but it does not move into the GPU. So are there any additional options that I need to add to the input script?

Thanks
VH

Last edited by vht; 07/02/20 04:03 AM.
Re: Calculation run in GPU vrsion of charmm
vht #37957 07/02/20 03:20 PM
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rmv Offline
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There are several optional GPU features in CHARMM, and a number of things could be causing problems, such as how the code was compiled, the run time setup, and keywords used in the input script. Without more information, there's not much anyone can say.

Which CHARMM version? How was it compiled? Which CUDA version was used? Did you run the test cases?


Rick Venable
computational chemist

Re: Calculation run in GPU vrsion of charmm
vht #37958 07/02/20 05:41 PM
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And did you read the documentation for the "GPU version of charmm" that you are using?


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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