Installation of libint and libxc using the Cray Compiler wrappers

[Alfio Lazzaro]

Sorry, I didn't mention that: it is GNU.

Alfio

Il giorno mercoledì 2 dicembre 2015 17:01:50 UTC+1, iskarmou ha scritto:
>
> 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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