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Xavier Periole

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12/16/2013

03:02 PM GROMACS Bug #1404: hang if #threads < #cores
> At what point does it get stuck?
It does not even make the first step ...
> What is the last output to stderr/st...

12/13/2013

02:10 PM GROMACS Bug #1404: hang if #threads < #cores

Ok, let me see.
I completely understand that it is not the optimal way to use the computer. It was happened as ...

12/12/2013

05:52 PM GROMACS Bug #1404: hang if #threads < #cores

Hi Berk,
This is assigned to you automatically I guess but Mark asked me to get this issue into redmine because ...
03:38 PM GROMACS Bug #1404 (Closed): hang if #threads < #cores

The problem: GMX (4.6.1/4.6.4) hangs (or is very very slow) when it is asked to run a number of threads different o...

05/10/2013

09:13 PM GROMACS Bug #1245: Bug in REMD with particle decomposition

The files are here
09:12 PM GROMACS Bug #1245: Bug in REMD with particle decomposition

Ok, so here we are. The latest news:
- the modification proposed by Floris did not removed the problem in versio...
02:37 PM GROMACS Bug #1245: Bug in REMD with particle decomposition

Ok found out ... the for statement should be replaced by:
for ( i=0; i<state->ngtc; i++)
but the program stop...
02:27 PM GROMACS Bug #1245: Bug in REMD with particle decomposition

Things are going well ... using only one CPU per replica it ran and did multiple exchanges successfully :))
How...
01:36 PM GROMACS Bug #1245: Bug in REMD with particle decomposition

Hi Floris,
I had not seen your post indeed! It ended up in my spam box for some reason.
I am looking at it r...

05/09/2013

10:03 PM GROMACS Bug #1245: Bug in REMD with particle decomposition
@Michael: I got it :)) I thought the starting "This" of your sentence referred to my note and not your following comm...

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