[CP2K:1678] Re: libint wrapper for Intel compiler

[Lukasz Walewski]

On Mon, 2008-12-22 at 14:19 +0100, Teodoro Laino wrote:
> Hi Lukasz,
> 
> there's no need of any patch.. if you look in the directory:
> 
> cp2k/libint_tools/
> 
> there's already the wrapper you need with all instructions on how to use it.
> This must be linked.. so an additional trivial modification to your arch 
> file is necessary.
> Hope this helps!
> Teo

Yes, this went through easily. Thanks!

Now I came back to G95 (I did not try libint with G95 before) and I got
the following assembler error:

g95 -c -D__G95 -D__parallel -D__BLACS -D__SCALAPACK -D__FFTSG -D__FFTW3
-D__FFTMKL -D__LIBINT -cpp -ffree-form
-I/home/hforbert/opt/openmpi1.2.5/include
-I/opt/intel/mkl/10.0.3.020/include
-I/home/lwalewsk/opt/libint-1.1.2/include/libderiv
-I/home/lwalewsk/opt/libint-1.1.2/include/libint -O2
-fomit-frame-pointer -funroll-loops -ffast-math -march=opteron -msse2
-D__COMPILE_ARCH="\"Linux-x86-64-g95\"" -D__COMPILE_DATE="\"Mon Dec 22
14:30:51 CET 2008\"" -D__COMPILE_HOST="\"magrathea\""
-D__COMPILE_LASTCVS="\"D
\"" /home/lwalewsk/rt/cp2k/makefiles/../src/cp_sm_struct.F
/tmp/cc5wCwh9.s: Assembler messages:
/tmp/cc5wCwh9.s:532: Error: symbol `build_deriv1_eri' is already defined
/tmp/cc5wCwh9.s:556: Error: symbol `build_eri' is already defined
make[1]: *** [hfx_libint_wrapper.o] Error 1
make[1]: *** Waiting for unfinished jobs....
make[1]: Leaving directory
`/data/prefect/lwalewsk/rt/cp2k/obj/Linux-x86-64-g95/popt'
make: *** [build] Error 2

What this might be ?

Cheers,
Lukasz