kpoint regression tests

[melasinski]

Hello,

 

     I’ve been testing out the kpoint regression tests in the QS directory 
(both in kp-1 and kp-2). I have been using relatively recent trunk versions 
of the code (17372 on a Cray XC30 and 17348 on an SGI ICE). Most of the 
kpoint regression tests run. However, some of them give final results that 
are significantly different from the values shown in the TEST_FILES file. 
They are also different from machine to machine.

 

In looking at it more closely, the difference only appears when the 
“WAVEFUNCTION” term within kpoints is set to “COMPLEX”. I noticed this when 
I ran the cc1 and cc2 regression tests in the kp-2 directory. I have 
attached results for the cc1 and cc2 tests for both machines as well as the 
arch files used on both machines. Is there something I should be 
using/doing in my build to get the kpoint regression tests with COMPLEX in 
them to work properly? If there is anything else you need, please let me 
know.

 

Thanks,

Mike
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