Author Topic: Can turbomole run with multiple GPUs?  (Read 3177 times)

dou

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Can turbomole run with multiple GPUs?
« on: April 04, 2024, 12:53:19 PM »
Hello,

As I understand it, Turbomole can only run with one GPU. Is it possible to run with multiple GPUs?

Thanks!

uwe

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Re: Can turbomole run with multiple GPUs?
« Reply #1 on: April 05, 2024, 04:59:12 PM »
Hello,

whether or not multiple GPUs can be invoked and used correctly mainly depends on the version and the capabilities of the compilers that are used for building the binaries. The developer's version of Turbomole, which is build with GNU compiler, does work with multiple GPUs. The official release version, however, was built using NVidia's HPC compiler suite which showed some errors when using more than one GPU.
The latest version of Turbomole (released in 2024, V7.8.1) which used a very recent NVidia compiler release, might work better than older versions. Please send me a personal message and I will try to help. The results of our discussion (whether or not it is running on your system with multiple GPUs) can then be posted here in this thread.