[gmx-developers] compiling parallel on amd64

Julie Harold j.m.harold at uea.ac.uk
Thu Nov 17 12:34:50 CET 2005


thanks for that - version - 3.2.1 - I downloaded it a while ago and 
compile in sequential mode - didn't realise there was a new version.

I will get that and try with gcc.


der Spoel wrote:
> On Thu, 2005-11-17 at 11:09 +0000, Julie Harold wrote:
>>can anyone tell me the right flags for compiling parallel gromacs on
>>amd64.  We have pgi compilers, fftw-2.1.5, and need it to be 64 bit.
> Do yourself a favor and use gcc. Less hassle and faster code. The one
> thing you don't mention is which gromacs version. For 3.3 you want to
> use fftw 3.0.1

Dr Julie Harold: University of East Anglia, Norwich, NR4 7TJ
       Environmental Sciences: Unix Support Officer
IT and Computing Service: High Performance Computing Consultant
                  phone 01603 59 2385/3121
                 email  j.m.harold at uea.ac.uk
       for env unix/linux support please mail envcs.unix at uea

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