Answers.Body: <p>As the error tells you: <code>the GROMACS binary has been built without GPU support</code>.
  Did you install gromacs with <code>apt-get</code>? Usually these kind of programs are shipped with a <code>basic</code> built, with a lot of features disabled.
  If you did built gromacs from source, then cuda was not found during configuration.
  I would try building gromacs from source and:</p>
  <ol>
  <li>be sure cuda is in your path and check that <code>nvcc</code> and the drivers have a matching version</li>
  <li>run cmake and check the output, to see if the video card is recognised</li>
  <li>run cmake with <code>-DGMX_GPU=ON</code></li>
  </ol>
  <p>Note that it seems that gromacs doesn't support multiple gpu accelerations( e.g. it is either <code>openCL</code> or <code>cuda</code>, you can't have both)</p>
  
Answers.ContentLicense: CC BY-SA 4.0
Answers.CreationDate: 2020-11-02T16:25:46.607Z
Answers.Text: thanks for helping . i did it already used this command -DGMX_GPU=ON but still got error . i'm now removing gromacs and will install it from scratch taking your answer in my consideration and will get back .. thanks again
Answers.UserDisplayName: user5520049
Answers.ContentLicense: CC BY-SA 4.0
Answers.CreationDate: 2020-11-03T21:14:05.440Z
Answers.Text: @user5520049 When you have time, please note whether you were able to finish compiler with `-DGMX_GPU=ON`, noting that you would need to still copy the resulting recompiled binary to somewhere in your $PATH.
Answers.UserDisplayName: Devon Ryan
Answers.ContentLicense: CC BY-SA 4.0
Answers.CreationDate: 2021-07-17T18:46:20.967Z
Answers.Text: This was a great answer fra! We have a [few unanswered GROMACS questions here](https://mattermodeling.stackexchange.com/questions/tagged/gromacs?tab=Unanswered), are you able to help us out at all with those? I'm trying to help take care of the unanswered queue.
Answers.UserDisplayName: user1271772
Answers.ContentLicense: CC BY-SA 4.0
Answers.CreationDate: 2020-11-02T09:46:57.173Z
Answers.LastActivityDate: 2020-11-02T11:00:06.630Z
Answers.LastEditDate: 2020-11-02T11:00:06.630Z
Answers.UserDisplayName: fra
Body: <p>i'm using this command</p>
  <pre><code>gmx mdrun -deffnm nvt0 -nb gpu
  </code></pre>
  <p>but got</p>
  <pre><code>Nonbonded interactions on the GPU were requested with -nb gpu, but the GROMACS
  binary has been built without GPU support. Either run without selecting GPU
  options or recompile GROMACS with GPU support enabled
  </code></pre>
  <p>I've Nvidia rtx2060 with cuda 11.1 on ubnutu 18.4.5</p>
  
Comments.ContentLicense: CC BY-SA 4.0
Comments.CreationDate: 2020-11-02T09:38:48.600Z
Comments.Text: I don't know gromacs but that would be normal for GPU in ML, CPU and GPU uses two different compilations.
Comments.UserDisplayName: M__
Comments.ContentLicense: CC BY-SA 4.0
Comments.CreationDate: 2020-11-02T11:19:27.227Z
Comments.Text: Someone (with the same GPU) asked the same question during the weekend that they have now deleted, where I said about CUDA and cmake with `-DGMX_GPU=ON`. If this was you, please do not do this as you are wasting volunteers' time —and I believe may get you blocked (maybe?). A lesser evil is to edit the Q to bump it.
Comments.UserDisplayName: Matteo Ferla
Comments.ContentLicense: CC BY-SA 4.0
Comments.CreationDate: 2020-11-03T11:59:11.600Z
Comments.Text: I've put a post on the Meta forum https://bioinformatics.meta.stackexchange.com/questions/251/duplicate-ops-and-op-deletion-of-response-postings
Comments.UserDisplayName: M__
Comments.ContentLicense: CC BY-SA 4.0
Comments.CreationDate: 2020-12-07T02:57:26.520Z
Comments.Text: Try here: https://mattermodeling.stackexchange.com/. There's an entire GROMACS tag there with way more questions.
Comments.UserDisplayName: user1271772
Tags: <python><gromacs>
Title: Nonbonded interactions on the GPU
ThreadText: # Nonbonded interactions on the GPU
  
  (Asked by: username_0 on 2020-11-02)
  
  i'm using this command
  
  ```
  gmx mdrun -deffnm nvt0 -nb gpu
  
  ```
  
  but got
  
  ```
  Nonbonded interactions on the GPU were requested with -nb gpu, but the GROMACS
  binary has been built without GPU support. Either run without selecting GPU
  options or recompile GROMACS with GPU support enabled
  
  ```
  
  I've Nvidia rtx2060 with cuda 11.1 on ubnutu 18.4.5
  
  **Tags:** python, gromacs
  
  > **Comments:**
  > **username_1**: I don't know gromacs but that would be normal for GPU in ML, CPU and GPU uses two different compilations.  
  > **username_2**: Someone (with the same GPU) asked the same question during the weekend that they have now deleted, where I said about CUDA and cmake with `-DGMX_GPU=ON`. If this was you, please do not do this as you are wasting volunteers' time —and I believe may get you blocked (maybe?). A lesser evil is to edit the Q to bump it.  
  > **username_1**: I've put a post on the Meta forum https://bioinformatics.meta.stackexchange.com/questions/251/duplicate-ops-and-op-deletion-of-response-postings  
  > **username_3**: Try here: https://mattermodeling.stackexchange.com/. There's an entire GROMACS tag there with way more questions.  
  
  ---
  
  ## 1 answers
  
  ### Answer by username_4 on 2020-11-02. Score: 4
  
  As the error tells you: `the GROMACS binary has been built without GPU support`.
  Did you install gromacs with `apt-get`? Usually these kind of programs are shipped with a `basic` built, with a lot of features disabled.
  If you did built gromacs from source, then cuda was not found during configuration.
  I would try building gromacs from source and:
  
  1. be sure cuda is in your path and check that `nvcc` and the drivers have a matching version
  2. run cmake and check the output, to see if the video card is recognised
  3. run cmake with `-DGMX_GPU=ON`
  
  Note that it seems that gromacs doesn't support multiple gpu accelerations( e.g. it is either `openCL` or `cuda`, you can't have both)
  
  > **Comments:**
  > **username_0**: thanks for helping . i did it already used this command -DGMX_GPU=ON but still got error . i'm now removing gromacs and will install it from scratch taking your answer in my consideration and will get back .. thanks again  
  > **username_5**: @username_0 When you have time, please note whether you were able to finish compiler with `-DGMX_GPU=ON`, noting that you would need to still copy the resulting recompiled binary to somewhere in your $PATH.  
  > **username_3**: This was a great answer fra! We have a [few unanswered GROMACS questions here](https://mattermodeling.stackexchange.com/questions/tagged/gromacs?tab=Unanswered), are you able to help us out at all with those? I'm trying to help take care of the unanswered queue.  
  
  ---
  
  