Installation of libint and libxc using the Cray Compiler wrappers

[iskarmou]

Dear Alfio,

thanks for the suggestions.
I will give it a try.
Which compiler did you use to 
compile this libint version?

Yannis



On Wednesday, December 2, 2015 at 12:11:37 PM UTC, Alfio Lazzaro wrote:
>
> 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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