Installation of libint and libxc using the Cray Compiler wrappers

[Alfio Lazzaro]

Dear Yannis,
the suggestion makes sense... 

The directory you are using is not exported to the computer nodes, so you 
need to change to scratch (just copy everything in the scratch and run from 
there).
But, but, you can also try to use my libint compiled for XK7:

https://www.dropbox.com/sh/bqam3klxgq8xnbi/AACkwdtbAjDhDnSJz9leG9sDa?dl=0

Download and see if it works with CP2K :)

Best regards,

Alfio


Il giorno mercoledì 2 dicembre 2015 11:31:56 UTC+1, iskarmou ha scritto:
>
> Dear Alfio,
>
> using the GNU programming environment (by performing a module swap)
> I managed to compile libxc.
> However I still have the same problem with libint.
> The support group of Titan told me that
> the compiler wrappers create executables for
> the compute nodes' architecture, which produce an "Illegal instruction" 
> error
> when executed on the login/external nodes.
> So I was advised to run the
> configure step on the login node, and then submit an interactive job and
> execute the make step on a compute node via aprun.
> However, when I do such a thing I get an error:
> Exec /usr/bin/make failed: chdir /autofs/nccs-svm1_home1/iskarmou No such 
> file or directory
> Any ideas on how to proceed further?
>
> Yannis
>
>
> On Wednesday, December 2, 2015 at 7:48:14 AM UTC, Alfio Lazzaro wrote:
>>
>> 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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