GROMACS MD Simulation

I received this error when using the GROMACS initial setup tool

WARNING: No ICDs were found. Either,

  • Install a conda package providing a OpenCL implementation (pocl, oclgrind, intel-compute-runtime, beignet) or
  • Make your system-wide implementation visible by installing ocl-icd-system conda package.

Hi @Vibha_Rao

That is just a default message and can be ignored as far as I know. If your data is failing the tool, something else is going on.

This shared history from me uses the tool’s associated tutorial workflow (modified to not use the retrieval). Worked fine on Nov 30th at I probably have one from somewhere if interested but the result is the same.

If you are not using that workflow yet, maybe try to see if works on your data too? Find the link to the tutorial in the Help section of the tool form (scroll down). Then, if that also fails for you or you have some novel usage, to troubleshoot more here we’ll need more details about where you are working, the input PDB data, and runtime parameters or better, your modified workflow.

Let’s start there, thanks! :slight_smile: