[gmx-developers] g_desort

[David van der Spoel]

Chris Neale wrote:
> While logged in, From this site:
> http://www.gromacs.org/component/option,com_docman/task,upload/Itemid,26/step,2/method,http/ 
> 
> 
> Message:
> Error uploading. - File type "tar.bz" not permitted
> 
> I also get similar messages for .tar .tar.gz and .c files
you can use:
.tgz, .rar, .zip, .pdf
all because of hacker problems.


> 
> David van der Spoel wrote:
>> chris.neale at utoronto.ca wrote:
>>> I now have a well tested desorting program + methodology. It means 
>>> that I can scale to 100% on 4cpus and I have been using -shuffle 
>>> -sort for all my parallel runs for many months now. Basically it is 
>>> the same one that I posted to the users list a while ago. Is it 
>>> useful for me to develop good comments for g_desort and upload to 
>>> users contributions so that it can go into a future gromacs release 
>>> or is this all going to be useless in gromacs4?
>> as a matter of fact, yes it wil be. sorting is inherent in domain 
>> decomposition, but Berk has also implemented in on single processors 
>> with significant speedup. Of course the output files are now in the 
>> same order as the input file, so there will not be any need for 
>> desorting. That said, it could still be useful for 3.3 users.
>>
>>>
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>>
>>
> 
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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se