Fw: Re: Re: [gmx-users] error while compilation of Gromacs3.3.1.....

Martin Höfling martin.hoefling at gmx.de
Tue Jan 16 10:34:01 CET 2007

Am Dienstag, 16. Januar 2007 09:59 schrieb Mark Abraham:

> Unfortunately, we already know gromacs 3.3 tends to compile nicely with
> gcc on almost everything. I'd suggest putting gcc on the Octane system...
> if there's no binary distribution available, you can use the existing
> compilers to compile gcc... "bootstrapping" as it's called.

Yep, this sounds like a plan for the Octane system, at least to get it 
I have no idea about gcc's optimizations for there processors. AFAIK most of 
the parts which are crucial for speed are written in assembler for several 
processors. Alternatively if not available you can use the fortran 
implementation (anyone correct me if I am wrong). I don't have recent fortran 
compiler comparisons in mind but AFAIK, g77 or gfort are not the fastest one 
available. So maybe it's worth to "tune" this part by using a good fortran 
Hope these rough ideas help, cause I am not familiar with your architecture.


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