Installation of libint and libxc using the Cray Compiler wrappers

iskarmou dcya... at hotmail.com
Fri Dec 4 11:57:51 UTC 2015
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Last update:

Finally the libraries and the cp2k code were succesfully compiled on Titan
and the code is running.
Note that the compilation failed with libxc-2.0.1, however it worked
for libxc-2.2.0. Libint-1.1.4 was also used.
CP2K versions 2.5.0, 2.5.1 and 2.6.2 were succesfully compiled.
The arch file used was:

CC = cc
CPP =
FC = ftn
LD = ftn
AR = ar -r
CPPFLAGS =
DFLAGS = -D__GFORTRAN -D__FFTW3 -D__LIBINT -D__LIBXC2 -D__parallel 
-D__BLACS -D__SCALAPACK \
-D__HAS_NO_SHARED_GLIBC
CFLAGS = $(DFLAGS)
FCFLAGS = $(DFLAGS) -O3 -mavx -funroll-loops -ffast-math -ftree-vectorize \
-ffree-form -ffree-line-length-512
LDFLAGS = $(FCFLAGS)
LIBS = -lfftw3 \
        -L/ccs/home/iskarmou/soft_tgz/libint/lib -lderiv -lint -lstdc++ \
        -L/ccs/home/iskarmou/soft_tgz/libxc-2.2.0/soft/lib -lxcf90 -lxc

Dear Alfio, thanks for the suggestions!!

Yannis


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 
>>>> <https://www.google.com/url?q=https%3A%2F%2Fwww.dropbox.com%2Fsh%2Fbqam3klxgq8xnbi%2FAACkwdtbAjDhDnSJz9leG9sDa%3Fdl%3D0&sa=D&sntz=1&usg=AFQjCNEY7QIUMWMCzFg8ZlBkzHf8XDfW9g>
>>>>
>>>> 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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