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Also discussed in https://github.com/Colvars/colvars/issues/358
- [ ] An interface passing atomic indexes, coordinates, velocities and forces from GPU-resident NAMD to GPU Colvars.
- [x] Support m…
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Hi there,
I am trying to analyze a trajectory object. Running a single trajectory passes and all plots can be generated. But when using the trajectory object by using tr.analysis_all_namd() it thr…
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This issue was opened by @fccoelho in NAMD/pypln.api#39 but I'm migrating it here because it implies a (big) change in the REST API itself.
"""
The overhead of making a request for each document one …
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HI:
could you tell me ,how can i get the nomad job logs when i use python-namd(like the command："nomad logs taskid")
thank you very much!!!
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Would someone please tell me if OpenMM can do something called Gaussian accelerated molecular dynamics? If yes, is this particularly difficult to set up/do? I am totally new to OpenMM so I'd like to…
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Brad's script offers the option of only running NAMD on box 0 in GEMC, but GOMC requires a xst and dcd file for both boxes. This requirement should be relaxed.
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### Steps to reproduce the issue
```console
$ spack install namd@2.14%gcc@8.4.0 fftw=3 interface=python arch=linux-rhel8-ivybridge
```
fails with papi.h errors:
```console
...In file inclu…
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Crash observed on application startup on golub:
```
charm/tests/charm++/simplearrayhello $ ./hello
------- Partition 0 Processor 0 Exiting: Called CmiAbort ------
Reason: UCX: UcxInitEps: runtim…
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0.23.0 just released.
- [x] Make a 0.23 branch of this repo
- [x] Update README.md
- [x] Update version and sites_root in `spacksites/settings/spack_sites.ini`
- [x] Update `spacksites/myriad-utiliti…
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Experiments should demonstrate:
1. benchmarking performance and DAOS baseline, with an simple program and IOR
2. simple sharing capacity verification and overhead measurement
3. scalability study…