Re: sander compilers

From: David Konerding <>
Date: Mon 09 Apr 2001 09:13:23 -0700

Andrew Petersen writes:
>Dear Amber users,
>I will be installing Amber6 on a Linux 7.0 platform. I know that many
>people use the gnu compilers but I heard that they don't necessarily make
>the most efficient code. I heard the Portland compilers are tough to work
>with. Would anyone like to share recommendations for compilers?

I haven't found the portland compilers tough to work with on single-processor
compiles of amber. there is a bit of an art to get PGI stuff to link
MPI into sander, because of various symbol format issues. But a truly
dedicated and knowledgeable grad student should be able to get it to work
in less than a week.

gcc/g77 will probably never be as fast as a compiler designed and targeted
directly to x86 (which pgcc and pgf77 are). there are certain optimizations
that gcc/g77 don't make becuase of the processor-independent design of their

However, recent versions of gcc/g77 do optimize much better and
approach pgcc/pgf77 performance.

Received on Mon Apr 09 2001 - 09:13:23 PDT
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