[gmx-developers] Re: Parralel Gromacs

David van der Spoel spoel at xray.bmc.uu.se
Thu Apr 20 13:12:17 CEST 2006

N.Goga wrote:
>> Hi everybody,
>>  First let me introduce myself. My name is Nicu Goga and I am 
>> currentely working at the Univeristy of Groningen, Biomolecular group 
>> as a Gromacs developer. I am quite new into this field. I have some 
>> questions related to Gromacs. Can anyone help me with these questions? 
>> I thank you in advance.
>> 1) Is anyone working still on a paralel version of Gromacs?
>> If yes, please tell me, maybe we can join the efforts.
>> 2) Which things do you think that can be still improved regarding 
>> parallel Gromacs.
>> 3) I installed the last version of Gromacs found on the webpage 
>> (version 3.3.1). Whice are the source files in C (where I can have a 
>> look) where the paralel version of Gromacs is implemented.
You want to look at the latest CVS version. Berk Hess has already 
implemented most of the details necessary for efficient parallellization 
on many processors using domain decomposition.

>>  I thank you in advance for your answers.
>>  Best regards
>>   Nicu
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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