Gentoo Archives: gentoo-science

From: "Honza Macháček" <Hloupy.Honza@×××××××.cz>
To: gentoo-science@l.g.o
Subject: Re: [gentoo-science] Quantum ESPRESSO
Date: Fri, 09 Jun 2006 10:21:10
Message-Id: 44894B41.8080003@centrum.cz
In Reply to: [gentoo-science] Quantum ESPRESSO by "Honza Macháček"
1 Finally I have at least submitted something like an ebuild for g95 to
2 https://bugs.gentoo.org/show_bug.cgi?id=102199
3 Testing of my build of Quantum ESPRESSO did not go exceedingly well,
4 too many segfaults while calculating the examples, but at least
5 example01, 04, 08, 09, 11, 18, 23, 27, and 29 seem to have gone well.
6 I'll try to find out, why so many calculations in the other examples
7 crashed, wheather it was due to some reproducible fault of the ESPRESSO
8 build, or some misconfiguration of my system and libraries, but my
9 abilities for that are even more limited then the time I can pay to that.
10 In addition, I have compiled the CP2K
11 (http://cp2k.berlios.de/index.html) CVS code (``The latest CVS entry
12 found is /xray_diffraction.F/1.10/Tue Feb 7 10:40:09
13 2006//D2006.06.06.13.40.00,'' says the automatically generated manual)
14 with g95. The compilation went well with gfortran too (I attach my
15 Linux-i686-gfortran.sopt addapted for linking ATLAS), but the gfortran
16 build crashed when tested on tests/QS/H2O.inp. When I addapted
17 Linux-i686-g95.sopt to interface with gcc-4.1.1/gfortran compiled ATLAS
18 (I'm attaching that too) and used g95, the code not only compiled, but
19 also actually worked and computed at least tests/QS/H2O.inp successfuly.
20 With best regards
21 Honza Macháček

Attachments

File name MIME type
Linux-i686-gfortran.sopt text/plain
Linux-i686-g95.sopt text/plain