Re: CP2K 4.1 compile error with libint (with intel 2016 update 3, libint 1.1.4, elpa 2016.05.004, and libxc 3.0.0)

Andreas Glöss andreas... at
Tue Jan 3 08:57:17 UTC 2017


Sorry, I misinterpreted the make output - has nothing to do with the 
LIBINT. It seems that hfx_contraction_methods.F gets miscompiled with 
INTEL2016.3.210 and therefore the module procedure contract can't be found.
You could try to compile with less optimization by adding the next two 
lines to your ARCH file.

hfx_contraction_methods.o: hfx_contraction_methods.F
        $(FC) -c $(FCFLAGS2) $<

(there is a TAB in front of the second line)

Best regards,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list