[Wien] few Wien2k compilation issues

Sat Oct 31 17:14:37 CET 2020

Thank you Prof. Marks
I forgot to use the way you suggested.
I was using export for icc and ifort.
Now I could install FFTW-3.3.8.

Thank you very much.

Regards
Bhamu

On Sun, Nov 1, 2020 at 12:36 AM Laurence Marks <laurence.marks at gmail.com>
wrote:

> The errors you see are not relevant.
>
> FFTW installation is really not for this list. It appears that you have an
> inadequate/corrupt OS, probably you did not install all the gcc files. That
> said, below is the script that I use to compile with ifort/icc (I do not
> recommend using gcc); you will need to edit the mpi library for your system
> and perhaps change the -ax flag and also the installation location:
>
> CC=icc
> MPICC=mpiicc
> FFLAGS="-O2 -axCORE-AVX512 -prec_div -r8 -pc80 -fpconstant -traceback
> -no-complex-limited-range -no-fast-transcendentals -fminshared \
> -L/opt/intel/compilers_and_libraries_2019.0.117/linux/mpi/intel64/lib
> -prec-sqrt -pad -mieee-fp -no-ftz  -fimf-precision=high \
> "
> CFLAGS="-O2 -axCORE-AVX512 -pc80 -traceback  -no-complex-limited-range
> -prec-sqrt -no-fast-transcendentals -fminshared -mieee-fp \
> -fimf-precision=high -no-ftz -prec-sqrt
> -L/opt/intel/compilers_and_libraries_2019.0.117/linux/mpi/intel64/lib"
> F77=ifort
>
> export MPICC FFLAGS CFLAGS CC F77
> ./configure --prefix=/opt/fftw-3.3.8 --enable-mpi --enable-threads
>
> On Sat, Oct 31, 2020 at 10:28 AM Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
> wrote:
>
>> Dear Wien2k Users
>>
>> I’m sorry to bother you in the weekend.
>>
>> I faced some issues while installing Wien2k_19.2 on Ubuntu-20.04 with the
>> mkl cluster version 2019.
>>
>> *Issue-1:*
>>
>> Without FFTW3 I could compile it but see below warning
>>
>>    - *ifort: warning #10315: specifying -lm before files may supersede
>>    the Intel(R) math library and affect performance*
>>
>> *One solution was already provided by Gavin for my previous post for
>> Wien2k_18 version.*
>>
>>
>> *https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17807.html*
>> <https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17807.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!ADnT3eMa6f6mLpkUHqYGLJofpVwR4_nHBglkWE_zmvZX2kbf43AQicDAN1WVRhyU9eqf0A$>
>>
>> *I am wondering if this warning can be traced in the coming  updated
>> versions.*
>>
>>    -
>> *cp: -r not specified; omitting directory 'SRC_BerryPI/BerryPI' *
>>
>> *Issue-2:*
>>
>>
>>    - I am wondering if there is a way to compile Wien2k using the MKL
>>    version of FFTW.
>>
>> I have defined the FFTW3 path of mkl but I met an error with a message
>> "ld: cannot find -lfftw3'
>>
>> *Issue-3:*
>>
>> Then I tried to install FFTW-3.3.8.
>>
>> But I could not manage to install FFTW-3.3.8. The error message is
>> mentioned below:
>>
>>
>> *FFTW-3.3.8 error while executing ./configure*
>>
>> checking sys/time.h usability... no
>> checking sys/time.h presence... yes
>> configure: WARNING: sys/time.h: present but cannot be compiled
>> configure: WARNING: sys/time.h:     check for missing prerequisite
>> headers?
>> configure: WARNING: sys/time.h: see the Autoconf documentation
>> configure: WARNING: sys/time.h:     section "Present But Cannot Be
>> Compiled"
>> configure: WARNING: sys/time.h: proceeding with the compiler's result
>> configure: WARNING:     ## ---------------------------- ##
>> configure: WARNING:     ## Report this to fftw at fftw.org ##
>> configure: WARNING:     ## ---------------------------- ##
>> checking for sys/time.h... no
>> checking altivec.h usability... no
>> checking altivec.h presence... no
>> checking for altivec.h... no
>> checking for an ANSI C-conforming const... yes
>> checking for inline... inline
>> checking for size_t... no
>> checking for uint32_t... no
>> checking for uint64_t... no
>> checking whether time.h and sys/time.h may both be included... no
>> checking for long double... no
>> checking for hrtime_t... no
>> checking size of int... 0
>> checking size of unsigned int... 0
>> checking size of long... 0
>> checking size of unsigned long... 0
>> checking size of long long... 0
>> checking size of unsigned long long... 0
>> checking size of size_t... 0
>> checking size of ptrdiff_t... 0
>> checking for ptrdiff_t... no
>> checking for uintptr_t... no
>> checking size of void *... 0
>> checking size of float... 0
>> checking size of double... 0
>> checking size of fftw_r2r_kind... 0
>> configure: error: sizeof(fftw_r2r_kind) test failed
>>
>>
>> Looking forward to hearing from you.
>>
>> Thank you very much
>>
>> Regards
>> bhamu
>>
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>>
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>>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> Corrosion in 4D: www.numis.northwestern.edu/MURI
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
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