[gmx-developers] parallelization

David van der Spoel spoel at xray.bmc.uu.se
Thu Jan 10 11:03:03 CET 2002

On Thu, 10 Jan 2002, K.A.Feenstra wrote:

>> I also plan to produce some how-to/tutorial pages for developers.  For the
>> first one, I want to put some answers to questions I had when I was just
>> starting out.  Things like how to add a new program to the makefile, how
>> to compile for debugging, how to debug MPI, etc.  This could probably even
>> go into the developer FAQ.  I'd also like to produce a document to help
>> people getting starting writing analysis programs.  We need this for our
>> group anyway.
>I know someone in our group (MD group in Groningen), who has been doing
>some things in this direction while implementing a QM/MM hybrid interface
>into gromacs. I'll BCC this to him (though I think he is on the list), so
>you could join forces...
Actually Erik L. is also working on that, and besides that I have just 
started making some simplifications in the mdrun code. I have merged
xmdrun and nmrun into mdrun, and moved some files about. That probably 
means you should not base anything on the 3.0.5 release. It would be best 
to have an automated system that extracts documentation from the source.

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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