[Wien] Compilers

[Gavin Abo]

I don't have the same hardware. So I cannot determine the best 
performance for your system.

You can run your own benchmarks to determine the best performance.  The 
benchmark page on the WIEN2k website has a serial or parallel benchmark 
that you can download [ http://www.wien2k.at/reg_user/benchmark/ ].

As guidance, the WIEN2k 14.2 usersguide [ 
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ] recommends 
ifort for the Fortran compiler:

/For Intel (//AMD//) based systems we //recommend//the Intel 
//ifort//compiler and the Intel//
//mkl library (which includes blas, lapack and Scalapack) (see 
http://www.intel.com)./

/Because of the superior performance of the Intel-mkl library we 
recommend ifort/mkl instead of gfortan//
//(or some other commercial f90 compiler)./

For desktops/laptops (non-mpi), there is the composer edition for Linux 
Fortran only (ifort/mkl).  For clusters, there is the cluster edition 
(ifort/mkl/intel_mpi). [ 
https://software.intel.com/en-us/intel-parallel-studio-xe/try-buy ]

For certain qualified uses, Intel has free software programs for ifort 
and/or mkl (for more information, see: 
https://software.intel.com/en-us/qualify-for-free-software ).

For the C compiler, you should be able to use icc or gcc. However, most 
users likely do not find it beneficial to buy Intel's icc and so use the 
free gcc, since there is almost no difference in execution time between 
icc and gcc as WIEN2k does not have much C code [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03895.html 
].

On 9/18/2015 9:10 AM, Mohamed Musa wrote:
> Dear Sir
>
> I'm please to recieved the invoice for a copy of WIEN2k (your careful 
> attendance is really apreciated), we need to know which fortran and c 
> compilers do you recommend for best performance in our case. Our 
> workstation composed of four AMD Opetron 6272 cpu's mounted on 
> Supermicro H8QGi-F mother board with a total of 256 Gb memory.
> best regards
> *=========================================
> Dr. M.Musa Saad H.-E.*
> *Assistant Professor at Department of Physics*
> *College of Science, Qassim University, Buraidah, 51452, Saudi Arabia*
> *Mob: +966509353808; Fax: +966163800911; E-mails: 141261 at qu.edu.sa 
> <mailto:141261 at qu.edu.sa>*
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