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I get this error when I try running COCO using Gromacs as the simulator.
```
ExTASY version : 0.1-20-g347657f
Loading kernel configurations from /home/extasy/ExTASY/ExTASY-tools/lib/python2.7/site-p…
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just summary what we've been discussing on gchat.
Currently there is no way to turn on LARPACK, BLAS separately. If using --with-blas, --with-lapack, cpptraj still require libarpack. My idea is to li…
hainm updated
8 years ago
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Jason,
numpy is optional for users to use `parmed` in AT (>= 16), right? Like if he/she just need `parmed` to inspect Topology, there is no need to have np. (although I can try myself but it's faster…
hainm updated
9 years ago
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``` python
In [15]: from mdtraj.testing import get_fn
In [16]: pt = pmd.load_file(get_fn("frame0.gro"))
```
```
In [13]: pt.coords
-------------------------------------------------------------------…
hainm updated
9 years ago
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Hi,
I ran the original coco-amber run successfully from my Mac on ARCHER. Then I changed 'start_iter = 2' in cocoamber.wcfg and I keep the backup-directory on my MAC.
Cycle : 2
Starting Analysis
[Ca…
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```
[Callback]: ComputeUnit '551a6eff6bf88ba784d3048f' state changed to Done.
[Callback]: ComputeUnit '551a6eff6bf88ba784d30493' state changed to Done.
[Callback]: ComputeUnit '551a6eff6bf88ba784d3048…
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```
[Callback]: ComputeUnit 'unit.000000' state changed to PendingInputStaging.
[Callback]: ComputeUnit 'unit.000001' state changed to PendingInputStaging.
[Callback]: ComputeUnit 'unit.000002' state …
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I get the following error:
[ExTASY-toolsOct1] ardita@poirot 151% extasy --RPconfig stampede.rcfg --Kconfig cocoamber.wcfg Session UID: 542c2d98f8cdba30bd6bf5a2
Pilot UID : 542c2d9bf8cdba30…
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On ARCHER I get this error
(myExtasy)ebreitmo@eslogin005:~> .local/bin/extasy --RPconfig /home/e290/e290/ebreitmo/ExTASY/config/RP_config.py --Kconfig /home/e290/e290/ebreitmo/ExTASY/config/gromacs_l…
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Running ExTASY from ARCHER as localhost. I use anaconda and the conda environment instead of virtualenv.
/home/e290/e290/ebreitmo/.local/bin/extasy --RPconfig $HOME/ExTASY/config/RP_config.py --Kconf…