[gmx-users] GNU compilers

giordano mancini baloilgiullare at interfree.it
Tue Oct 30 19:25:56 CET 2007

Greetings to all,

I have just downloaded gromacs-3.3.2 and read the notice on the website 
regarding the 4.1.x series of GNU compilers. Since I'm running Linux 
(Slackware 12) on my pentium IV and the default compile is gcc-4.1.2 I
previously installed gcc-3.4.6 and compiled first fftw-3.1.2 and second 
gromacs-3.3.2 with it. The I've run the tests in gmxtest-3.3.2.tgz with 

$> ./gmxtest.pl all

obtaining the following failures:

FAILED. Check files in rb1
1 out of 16 simple tests FAILED

FAILED. Check files in acetonitrilRF
FAILED. Check files in dec+water
2 out of 14 complex tests FAILED

All 63 kernel tests PASSED

All 45 pdb2gmx tests PASSED

Finally to test more things I have also performed the simulation of the 
gromacs tutorial by John Kerrigan about the spider toxin peptide and all 
seems ok at a first look.
Since fftw compiled with gcc4 were already on my pc I've tried (just for 
a test) also with it and the results of the test suite were exactly the 
same. Also the run with the spider toxin seems k although I must still 
check out differences.
Meanwhile I have searched the mailing list but I was not able to 
understand wath is wrongwtih gcc4.
Can you help me (repetita iuvant...)

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