<html><body>---------- Původní e-mail ----------<br><aside>
Od: Rui Costa <ruicosta.r15@gmail.com><br>
Komu: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
Datum: 30. 4. 2018 19:39:44<br>
Předmět: Re: [Wien] Installation with MPI and GNU compilers
</aside><br><blockquote data-email="ruicosta.r15@gmail.com"><div dir="ltr">I was able to install wien2k with gfortran+MKL. Apparently the MKL libraries are free [<a href="https://software.intel.com/en-us/performance-libraries">https://software.intel.com/en-us/performance-libraries</a>] but not the compilers.<div><br></div><div>While doing the benchmark tests we noticed that during the Hamilt there was a huge difference between this and an ifort+MKL compilation, and as Pavel said, this comes from the VML functions. This is not the case during DIAG because while the DIAG belongs to MKL, Hamilt is from wien2k. I then tried to compile with these VML functions but I couldn't because I need an ifcore.mod file that comes with intel compilers I think, at least it is not in the free MKL version.</div><div><br></div><div>Do you have any recommendation about the compilation options that could better optimize wien2k?</div><div></div></div></blockquote><p><br></p><p>Dear Rui,</p><p><br></p><p>so to make this clear, your MKL comes without the VML, or are you just not able to use/link them? I do not understand the part with the ifcore.mod much, however the VML paths are guarded with some ifdef magic, try adding -DINTEL_VML to your flags (FOPT, FPOPT) and see if it helps. <br></p><p><br></p><p>The second option is to use the libmvec library (provided you have fairly new glibc) but it is unsupported by the Wien2k team and probably not tested by many people except me. If you cannot get the VML working, look for older emails discussing libmvec or contact me privately and I can give you some pointers. <br></p><p><br></p><p>No idea about the -it problem though.<br></p><p><br></p><p>Best regards</p><p>Pavel<br></p></body></html>