[gmx-users] Calculations under Windows and Linux
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
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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