Ebuild in science overlay. Organization of tests is changed so chcktest patch is dropped. To run tests: $ cp -r /usr/share/gamess/tests gmstests $ cd gmstests/standard $ ../runall 00 $ chmod +x checktst scripts/* $ ./checktst Some of the tests where failing with some optimization flags, for those CFLAGS are ignored and a proper -O value used (in gamess-20120501.1.gentoo.patch), tested with gcc4.7: exam37 fails with -O < 2 -- fails at reading inp file and $fmoxyz in particular, module fmoio exam41 fails with -O > 0? -- module tddgrd exam44 fails with -O > 0 -- SCF doesn't converge, module dcscf Reproducible: Always
The issue with exam37 seems to be fixed in the latest gcc (4.7.2), but I'm not sure if the workaround should be taken out. One reason to do so would be to encourage the usage of newer gcc since there are many other bugs fixed also.
(In reply to Reinis Danne from comment #0) > Ebuild in science overlay. > > Organization of tests is changed so chcktest patch is dropped. > To run tests: > $ cp -r /usr/share/gamess/tests gmstests > $ cd gmstests/standard > $ ../runall 00 > $ chmod +x checktst scripts/* > $ ./checktst > > Some of the tests where failing with some optimization flags, for those > CFLAGS are ignored and a proper -O value used (in > gamess-20120501.1.gentoo.patch), tested with gcc4.7: > exam37 fails with -O < 2 -- fails at reading inp file and $fmoxyz in > particular, module fmoio > exam41 fails with -O > 0? -- module tddgrd > exam44 fails with -O > 0 -- SCF doesn't converge, module dcscf > > Reproducible: Always thanks, this is very helpful... with gcc-4.7.3-r1 and no further modifications, all tests passed. could you please update the ebuild to reflect the test-procedure, now there is a misleading description: " To do so copy the content of /usr/share/gamess/tests to some temporary location and execute './runall'."
If compiled with gcc-4.8.2 or gcc-4.9.0 gamess fails all the tests. It is possible to tweak the optimization levels so all the tests still pass but it gets very slow, since the files that perform intensive computations have to be compiled using -O0 It is better to use dragonegg/llvm - it passes all the tests. I use it by creating /etc/portage/env/sci-chemistry/gamess file with the follwing content: FFLAGS="-O2 -pipe -march=corei7 -fplugin=dragonegg.so" Just my 2c :-)
(In reply to milan hodoscek from comment #3) > If compiled with gcc-4.8.2 or gcc-4.9.0 gamess fails all the tests. This is known issue - look at http://blog.regehr.org/archives/918 I will be better to add "-fno-aggressive-loop-optimizations" into ebuild.
There is a new version of gamess: 20141205.1 This one already includes -fno-aggressive-loop-optimizations in the comp script Anybody working on a new ebuild ? I made a very restrictive ebuild (gcc-4.9 or gcc-4.8 only, no tinker, etc)
