[Wien] few Wien2k compilation issues

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Sat Oct 31 16:27:49 CET 2020


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://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17807.html>

*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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