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### Environment
- VerneMQ Version: 2.0.1
- OS: Alpine on Kubernetes
- Erlang/OTP version (if building from source): 26.2.5.0
- Cluster size/standalone: 3 nodes
- Cluster running without persist…
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Make replica exchange parallel, async
zenna updated
3 years ago
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I've been working with the replica exchange module, trying to run standard temperature REMD. I set up an OpenMM script using the proposed format here: [openmmtools--Missing feature for Replica Exchang…
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The convenience function `remdsort` appears to check for a `mode` attribute for each of the elements in `smotion`. However, when it is called on the following input file which has both replica exchang…
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Hi everyone,
Thanks for developing this nice software package! I was thinking about rewriting my not-so-organized MC code using this software package and was wondering if there is support for paral…
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I've noticed that process_replica_exchange in rep_exch.py can be pretty slow - particularly this block of code which writes the .dat file:
```
f = open(os.path.join(output_directory, "replica_ener…
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The replica exchange simulations in the example (done with Yank 0.21.2) seem to be running only in serial. Only 1 process is running when I ran a 24 replica example from a slurm batch script on Resear…
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Hello Everyone.
I tried setting up Temperature REMD simulations using two scripts. The first one is using ReplicaExchangeSampler
```
# Set up the temperature range for replicas
n_replicas = 20
mi…
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Papesr:
- https://www.sciencedirect.com/science/article/abs/pii/S0009261401000550
- https://journals.jps.jp/doi/10.1143/JPSJ.79.074003
Possibly helpful code:
- https://github.com/lammps/lammps/…