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Fix type of argument to plumed_cmd #71

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merged 1 commit into from
Nov 7, 2023
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GiovanniBussi
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Recent plumed versions (>=2.8) do typechecking on the arguments passed to the plumed_cmd function.

plumed_cmd(plumedmain, "setVirial", XX);

expects XX to be convertible to const double*. The type of &virial is void* instead (though referring to the same memory location).

To avoid false errors, &virial should be replaced with &virial[0]. Actually, virial would work as well.

See this thread on the PLUMED forum.

@peastman
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Thanks! I started the tests running.

@peastman
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The builds are failing with this error:

++ sudo apt-get update -qq
W: GPG error: http://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64  InRelease: The following signatures couldn't be verified because the public key is not available: NO_PUBKEY A4B469963BF863CC
E: The repository 'http://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64  InRelease' is not signed.

It comes from

sudo apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/7fa2af80.pub
sudo add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/ /"
sudo apt-get update -qq

I'm not sure what the problem is. Possibly we need to update the URL? Once we merge #70 this won't be an issue since there won't be any CUDA code anymore and we won't need to install CUDA libraries.

@GiovanniBussi
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I guess this is not plumed related. I don't know if I can help

@peastman
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peastman commented Nov 7, 2023

I hopefully have the other problems fixed in #73. Sorry for taking a while. I'll go ahead and merge this, and then we can see if that PR passes.

@peastman peastman merged commit c54094d into openmm:master Nov 7, 2023
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@GiovanniBussi
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Thanks!

@RaulPPelaez RaulPPelaez mentioned this pull request Dec 12, 2023
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2 participants