Dear gmxusers, The warning on the GROMACS download page says :
WARNING: do not use the gcc 4.1.x set of compilers. They are broken. These compilers come with recent Linux distrubutions like Fedora 5/6 etc. So I installed CentOS 4.3 with gcc 3.4.5 and Fedora 10 with gcc 4.3.2 on two different machines with same configuration( quad core dual xeon machine clock 2 GHz). In both the machines Gromacs-4.0.4 was installed and tetsed using corresponding gmxtest set. Many tests failed as following: All 16 simple tests PASSED FAILED. Check files in field FAILED. Check files in tip4p FAILED. Check files in tip4pflex FAILED. Check files in water 4 out of 14 complex tests FAILED FAILED. Check files in kernel020 FAILED. Check files in kernel120 FAILED. Check files in kernel121 FAILED. Check files in kernel122 FAILED. Check files in kernel123 FAILED. Check files in kernel124 FAILED. Check files in kernel220 FAILED. Check files in kernel221 FAILED. Check files in kernel222 FAILED. Check files in kernel223 FAILED. Check files in kernel224 FAILED. Check files in kernel320 FAILED. Check files in kernel321 FAILED. Check files in kernel322 FAILED. Check files in kernel323 FAILED. Check files in kernel324 16 out of 63 kernel tests FAILED pdb2gmx tests PASSED But when the same tests were performed on CentOS 5.0 with "gcc 4.1.2" (so called "broken compiler"), all tests passed except one. All 16 simple tests PASSED FAILED. Check files in dec+water 1 out of 14 complex tests FAILED All 63 kernel tests PASSED All 45 pdb2gmx tests PASSED These results are quite confusing and puts a question about the validity of the gmxtest set. The reference files in gmxtest-4.0.4 set (new) are similar to gmxtest-3.3.2 set (old) and have not been updated. If so how can one perform these tests on gromacs-4.0.4 and compare the newly generated files with the reference files? If gcc 4.1.x is supposed to be "broken" and should not be used for installing Gromacs, then why are gmxtests performing better in this case? Are gcc 4.1.x series of compilers still broken? because the message on gromacs download page is quite old. Thanxs in advance. regards Rashmi _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
