# General questions for CP2K new user

**URL:** <https://ask.bioexcel.eu/t/general-questions-for-cp2k-new-user/3203>\
**Category:** QM/MM for Biomolecular Simulation\
**Created:** [August 13, 2021, 5:34pm UTC](https://ask.bioexcel.eu/t/general-questions-for-cp2k-new-user/3203 "2021-08-13T17:34:10Z")\
**Posts on this page:** 3\
**Page:** 1

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**Author:** ![MarioMoser](https://dub1.discourse-cdn.com/flex013/user_avatar/ask.bioexcel.eu/mariomoser/32/490_2.png) [@MarioMoser](https://ask.bioexcel.eu/u/MarioMoser)\
**Post date:** [August 13, 2021, 5:34pm UTC](https://ask.bioexcel.eu/t/general-questions-for-cp2k-new-user/3203/1 "2021-08-13T17:34:10Z")

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Hello my name is Mario i just graduated from Strasbourg Master 2 chemoinformatics and i would like to use CP2K for QM/MM calculations on biomolecular systems.

The ultimate goal would be to simualte a system composed of water, a 54 amino acids protein and cationnic metals like : Cu2+ or Ni2+, Co2+ and Zn2+ to see if and how it forms a complex at different pH (im aware that i have to chose specific regions for QM and it would be a single system for each metal at each pH). Im already familiar with classical MD (used charmm36 FF with gromacs).

I wanted to use cp2k on my linux station so i follow this link : [cp2k/INSTALL.md at master · cp2k/cp2k · GitHub](https://github.com/cp2k/cp2k/blob/master/INSTALL.md) and when i got the files on my station i used : ./install\_cp2k\_toolchain.sh  
and i got this error: “ERROR: (./install\_cp2k\_toolchain.sh) CUDA enabled, please choose GPU architecture to compile for with --gpu-ver”  
with --help i found out that i should specify --gpu-ver=XXX (with K20X, K40, K80, P100, V100 and no).  
I have a nvidia 2080 TI on my station so im not sure what i should chose.

Im also not sure how it will work for prodcution runs because i will set up system , minimizations and equilibrations on my station but for productions i will use a GPU cluster with nvidia A40 cards (single nodes multi core).

I apologize for this long introduction and post.  
Im looking forward to the topics we will discuss.

Mario.

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**Author:** ![dmorozov](https://avatars.discourse-cdn.com/v4/letter/d/dec6dc/32.png) [@dmorozov](https://ask.bioexcel.eu/u/dmorozov)\
**Post date:** [August 17, 2021, 10:25am UTC](https://ask.bioexcel.eu/t/general-questions-for-cp2k-new-user/3203/2 "2021-08-17T10:25:45Z")

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Hi Mario,

I think this error literally means that CP2K for now only supports Nvidia Tesla K20X, K40, K80, P100 or V100. Seems like GeForce cards is not supported by default.

I would suggest you to ask suggestion from the CP2K Google group: [https://groups.google.com/g/cp2k](https://groups.google.com/g/cp2k)

Best,  
Dmitry.

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**Author:** ![MarioMoser](https://dub1.discourse-cdn.com/flex013/user_avatar/ask.bioexcel.eu/mariomoser/32/490_2.png) [@MarioMoser](https://ask.bioexcel.eu/u/MarioMoser)\
**Post date:** [August 19, 2021, 11:44pm UTC](https://ask.bioexcel.eu/t/general-questions-for-cp2k-new-user/3203/3 "2021-08-19T23:44:26Z")

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Thank you for your answer, how can i close this topic or set it to “solved” ?

Best regards,

Mario.