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After IMDSessionInfo is implemented in NAMD it will be ready for initial integration testing with the client.
Add:
- namd_integration.yaml in .github/workflows
- imdclient/tests/test_namd.py
-…
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Hi,
Is there any way to compute gradient of CV (such as dihedral) in this case wrt to coordinates? As in NAMD it is dihedralgrad
Thanks.
ndnng updated
1 month ago
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Test Body - utkkskudru
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We do not have support in spack for GPU. This will likely involve modifying the package.yaml file.
Target would be to install a GPU package and checking that the package works and performs OK.
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As a result of trying to help with CMake in #58 I've been trying to stand everything up on Kathleen, as `ccspapp`.
Because it started there, the site name is called "owain-issue58". Sorry.
This led …
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### Steps to reproduce the issue
```spack install namd^charmpp backend=mpi```
### Information on your system
* **Spack:** 0.17.1-884-cac86345e5
* **Python:** 3.9.9
* **Platform:** linux-ubu…
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### Spack version
```console
$ spack --version
0.14.1-495-0891c5d
```
### Steps to reproduce the issue
```console
$ spack install namd %intel ^charmpp backend=verbs +cuda
/mnt/resource/spack…
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Installing Namd throws error "Cannot find BLACS library for given MPI" when trying to use variant `fftw=mkl`. The issue stems from the fact that one of the Namd's dependencies, Charmpp, is a provider …
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This doesn't appear to work in parallel on M2.
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Hello,
In your nature protocol paper did you use NAMD 3.0 GPU version to run the simulations? Did you use "CUDASOAintegrate on" in the input file which is required for high performance? The reason I…