[gmx-users] Re: intel or gcc for opteron

[David van der Spoel]

Myunggi Yi wrote:
> Sorry. Here is more information.
> 
> 
> GNU C/C++  	3.4.6
> Intel C/C++  	10.0.026
> and
> OpenMPI GNU  	1.2.4
> OpenMPI Intel  	1.2.4

Everything will probably be easier with the gcc compiler, and the 
performance difference is negligible for gromacs.

> 
> 
> 
> On Nov 24, 2007 10:31 AM, Myunggi Yi <myunggi at gmail.com> wrote:
>> Dear gromacs users,
>>
>> I'm a beginner.
>> I'm trying to compile gromacs 3.3.1 or 3.3.2 on the following linux
>> cluster (centOS).
>> Dual, Dual-Core 2220 2.8 GHz Opterons, 2 GB RAM per core, 64-bit.
>> I will use 16 to 32 (64) cpus for the parallel simulations.
>>
>> I tested mpich2, but there is a problem with infiniband communications.
>>
>> I have intel and GNU compilers and openMPI.
>>
>> Which option will give me the best performance?
>>
>> Have a nice weekend.
>>
>>
>> --
>> Best wishes,
>>
>> MYUNGGI YI
>> ==================================
>> KLB 419
>> Institute of Molecular Biophysics
>> Florida State University
>> Tallahassee, FL 32306
>>
>> Office: (850) 645-1334
>> http://www.scs.fsu.edu/~myunggi
>>
> 
> 
> 


-- 
David.
________________________________________________________________________
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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