[gmx-users] Question regarding running Gromacs new graphics card on Centos

Mark Abraham mark.j.abraham at gmail.com
Wed Jun 20 09:09:08 CEST 2018


On Wed, Jun 20, 2018 at 4:07 AM Tony Myung Keun Cho <mktonycho at gmail.com>

> Hi everyone,
> I have been using Gromacs 2016.3 with GPU-acceleration with CUDA on Centos
> 7 for a year.
> I am a beginner as a programmer.
> I was using Nvidia GTX1050, but now I replaced it with Nvidia GTX1070Ti.
> For sole purpose of running Gromacs with FFTW and CUDA, will it cause a
> calculation error if I just purge previous CUDA and nvidia software, update
> them, and recompile Gromacs?

No need to remove anything, just install the new CUDA version side by side,
making sure that the driver installation comes from the more recent CUDA.
Then configure, compile and install GROMACS again. You

Will it be better to just format and reinstall the OS?

That's absolutely not required.


> Thank you very much for reading and your help in advance!
> Best regards,
> Tony
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