Installation of libint and libxc using the Cray Compiler wrappers

[Alfio Lazzaro]

Dear iskarmou,
CP2K doesn't support entirely the CRAY compiler (time ago I was able to 
compile CP2K with CCE, but there were a coupe of problems).
I can suggest to use GNU instead.

However, if you want to give a try with new CCE version, I did a test 
compiling libint-1.1.5 with CCE and it worked for me on Daint (Cray XC30 at 
CSCS):

My modules:

[08:44:26] alazzaro at daint102:~/project/cp2k/libint/libint-1.1.5_cray > 
module list
Currently Loaded Modulefiles:
  1) modules/3.2.10.3                      10) 
udreg/2.3.2-1.0502.10518.2.17.ari     19) atp/1.8.2
  2) eswrap/1.1.0-1.020200.1231.0          11) 
ugni/6.0-1.0502.10863.8.29.ari        20) PrgEnv-cray/5.2.82
  3) switch/1.0-1.0502.60522.1.61.ari      12) 
pmi/5.0.7-1.0000.10678.155.25.ari     21) craype-sandybridge
  4) craype-network-aries                  13) 
dmapp/7.0.1-1.0502.11080.8.76.ari     22) slurm
  5) cce/8.4.0                             14) 
gni-headers/4.0-1.0502.10859.7.8.ari  23) cray-mpich/7.2.2
  6) craype/2.4.0                          15) 
xpmem/0.1-2.0502.64982.5.3.ari        24) alps/5.2.4-2.0502.9822.32.1.ari
  7) totalview-support/1.1.4               16) 
dvs/2.5_0.9.0-1.0502.2188.1.116.ari   25) ddt/5.1
  8) totalview/8.11.0                      17) 
alps/5.2.4-2.0502.9774.31.11.ari      26) fftw/3.3.4.3
  9) cray-libsci/13.0.4                    18) 
rca/1.0.0-2.0502.60530.1.62.ari

(Note that I don't have GPU modules loaded, that's fine. Make sure to have 
the right CRAYPE module)

./configure --prefix=/project/ch5/alazzaro/cp2k/libint/libint_cray CC=cc 
CXX=CC 
make -j8
make install

I didn't try for libxc, but there it looks like that you are mixing static 
and dynamic linking. Could you check that?

Alfio


Il giorno martedì 1 dicembre 2015 15:24:06 UTC+1, iskarmou ha scritto:
>
> Dear all,
>
> I am trying to install the libint-1.1.4 and libxc-2.2.0 libraries in order
> to compile cp2k-2.5.0 on a Cray supercomputer ( Titan).
> When I am trying to use the cc and CC wrappers in the Cray environment
> I cannot compile the libraries. On the other hand, there is no problem
> with gnu and intel compilers.
> Any ideas on how to resolve this problem?
>
> The error message for libxc is:
> libtool: link: cc -g -O2 -o xc-info xc-info.o  -lm ./.libs/libxc.a
> ./.libs/libxc.a(gga_c_q2d.o): In function 
> `work_gga_c$$CFE_id_af3916ee_7fd6a169':
> /autofs/nccs-svm1_home1/iskarmou/soft_tgz/libxc-2.2.0/src/work_gga_c.c:86: 
> undefined reference to `xc_gga_c_q2d_func'
> /opt/cray/cce/8.4.0/cray-binutils/x86_64-unknown-linux-gnu/bin/ld: link 
> errors found, deleting executable `xc-info'
>
>
> libint error:
>
> make[3]: Entering directory 
> `/autofs/nccs-svm1_home1/iskarmou/soft_tgz/libint-1.1.4/src/lib/libint'
> if test -f "make_libsrcdir"; then \
> make rm_libsrcdir; \
> fi; \
> /usr/bin/install -c -d -m 0755 tmp/libint || exit 1; \
> ln -s tmp/libint src || exit 1; \
>     echo "Last time the library source directory was created:\c" > 
> make_libsrcdir
> date >> make_libsrcdir
> cp -f 
> /autofs/nccs-svm1_home1/iskarmou/soft_tgz/libint-1.1.4/src/lib/libint/Makefile.library 
> tmp/libint/Makefile
> cd src; 
> /ccs/home/iskarmou/soft_tgz/libint-1.1.4/src/lib/libint/../../../src/bin/libint/build_libint
> /bin/sh: line 1: 13487 Illegal instruction     
> /ccs/home/iskarmou/soft_tgz/libint-1.1.4/src/lib/libint/../../../src/bin/libint/build_libint
> make[3]: *** [tmp/libint/libint.h] Error 132
>
>
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