[gmx-users] Testing

Justin A. Lemkul jalemkul at vt.edu
Fri Aug 1 12:06:07 CEST 2008

David van der Spoel wrote:
> chris.neale at utoronto.ca wrote:
>> Roll back to gcc 3.x.
>> There is information available that says something like "don't use gcc 
>> 4.x, it is broken", but I stand by my previous comments that it is 
>> unfortunate that it is up to the end user to search the gromacs 
>> archives to find this out, not withstanding that it is a gcc-based 
>> problem.
>> In my opinion, you're fortunate to have found this out and there are 
>> probably *lots* of people running gcc 4.x installations of gromacs 
>> right now.
> We discussed including the test set with the distribution, which would 
> simplify the procedure, but decided against it, because the distribution 
> would become a lot bigger.
> Maybe we should reconsider this?

I think the most common problem people have is not knowing where to get the test 
set (I know I've seen it asked several times across this list).  Since it's got 
its own page on the wiki with all the documentation, maybe it would be useful to 
simply print a message to the screen after the installation:

"If you would like to test your installation of Gromacs, visit 
http://wiki.gromacs.org/index.php/Test-set and download the appropriate set. 
This is especially recommended for users who have compiled with gcc 4.x"

Just a thought.


>> Chris.
>> -- original message --
>> In the configuration log when I installed gromacs it indicates I'm 
>> using gcc version 4.3.0 20080428 (Red Hat 4.3.0-8).
>> The log also shows lines of:
>> checking dependency style of cc
>> result: gcc3
>> Sorry, I don't know much about compilers etc; is this the answer you 
>> were looking for?
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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