Installation of libint and libxc using the Cray Compiler wrappers

iskarmou dcya... at hotmail.com
Thu Dec 3 14:11:49 CET 2015


Dear ALfio,

Finally I managed to compile the library, working as you suggested
in the scratch directory!
Now I will try to build cp2k and I will keep you posted!

Yannis

On Thursday, December 3, 2015 at 5:04:41 AM UTC, Alfio Lazzaro wrote:
>
> 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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