HF and -O2 optimization flag

nadler rod... at gmx.ch
Wed Mar 16 17:21:34 CET 2011


Dear CP2K community,

I recently started to use the hybrid functionals implemented in cp2k. After 
some troubles compiling it I now use it and basically it works but only when 
I put the optimization flag in the arch file to -O0 (the output is attached 
in output-O0.zip). If I change it to -O2 the program aborts with 
segmentation faults and SIGSEGVs (see output-O2.zip) and it does not write 
the information of Optimization Step 0. However, from what I can see in the 
output file, with the -O2 flag set the program is roughly 5 times faster 
(compare line 128 in output-O2.zip and output-O0.zip) than with the -O0 
flag, which is why I would like to get the program working with the -O2 flag 
set. I checked an example in regtest-hybrid (CH3-hybrid-HSE06-lsd.inp) and 
the same problem occurred.

Now, I'd like to ask if the problem is related to the input (and if so, what 
should I change?), to the compilation itself, i.e. the settings in the arch 
file, or if this normal when using hybrid functionals with cp2k? I am aware 
that the MOLOPT basis sets are costly with hybrid functionals but because no 
other basis set are available for Cd, I'll have to stick to it, at least for 
the moment. 

The machines we are using contain nodes with 12 Intel Xeon X5670 @ 2.93 GHz 
and 24GB RAM each. For the current example I used 6 processors on two nodes. 
The arch file is attached (arch.zip). Thanks a lot.

Regards,
Roger
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