[gmx-users] Calculations under Windows and Linux

Erik Lindahl lindahl at stanford.edu
Tue Feb 18 19:31:17 CET 2003

Nordling, Erik wrote:

>I just wondered if anyone knows if there is a marked difference using the Linux version over the Windows binaries contributed on this page? That is which runs the calculations faster :)

David's and Anton's guesses are mostly right, but there are a couple of 
minor differences:

1. In theory, windows should be 1-3% faster (lower overhead), but I 
haven't seen it in Gromacs.
2. We are going to start using the Intel C and Fortran compilers by 
default under linux. Gcc isn't much slower since the
    inner loops are assembly, but you should definitely use intel 
instead of microsoft compilers under windows.
3. Right now the windows version is somewhat unsupported - I just 
compile it when I have time, and I know xmgr might
    not be you preferred graphing program in windows. This *might* 
change since we're trying to move programs into
    libraries (making it easier to create custom frontends), but UNIX is 
definitely our platform of choice...



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