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ROCm 5.3.0
I got a Segmentation fault when I ran a complex program that finally used tensorflow-rocm. I used GDB to debug it, and it looks like the Segmentation fault occurred inside `hipLaunchKern…
njzjz updated
6 months ago
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At present, when `AtomMove.WriteXSF = .TRUE.` and/or `AtomMove.WriteExtXYZ = .TRUE.`, trajectories in XSF and/or extXYZ format are written at each time step.
For long molecular dynamics simulations…
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During NVT and NPT molecular dynamics simulations, the temperature of the thermostat is set by `AtomMove.IonTemperature` and remains constant. In some cases (ex: melt and quench), it might be useful …
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**Submitting author:** @samwaseda (Osamu Waseda)
**Repository:** https://github.com/samwaseda/mamonca
**Branch with paper.md** (empty if default branch): joss-paper
**Version:** 0.0.8
**Editor:** @kel…
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I didn't see MDAnalysis available in the ccrsoft/2023.01 module, can you please help me install it?
https://github.com/MDAnalysis/mdanalysis
Thank you,
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Hello,
Firstly, I'd like to express my gratitude for your excellent code. It's been very useful. I have a query regarding system preparation for nanopore brushes. I'm encountering a challenge where…
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### Name
Josh Vita
### Email
vita1@llnl.gov
### Dataset name
water_ice_nep_2023
### Authors
Zekun Chen, Margaret L. Berrens, Kam-Tung Chan, Zheyong Fan, Davide Donadio
### Links
* Data: https…
jvita updated
9 months ago
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**Describe the outcome that is desired.**
In simulation of inelastic neutron scattering, there are several levels of theory that can be applied which capture different levels of quantum effects:
- c…
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Hi,
I tried to do example "1D-SWCNT" but I got the following error. Thank you for your guidance.
```
Reading controlling parameters from elastool.in...
Traceback (most recent call last):
F…
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**Submitting author:** @sntioudis (Stavros Ntioudis)
**Repository:** https://github.com/sntioudis/papreca
**Branch with paper.md** (empty if default branch):
**Version:** v1.0.1
**Editor:** @srmnitc
…