<div dir="ltr"><div>Now, I tried to install latest version of Wien2k on a cluster with mpiifort and fftw3 and getting below warning during installation:</div><div><br></div><div><b>ifort: warning #10315: specifying -lm before files may supersede the Intel(R) math library and affect performance</b></div><div><br></div><div>I have below setting.</div><div><br></div><div class="gmail_extra">$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5</div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra">Should I remove -lm or can continue?</div><div class="gmail_extra"><br></div><div class="gmail_extra">I do not see any warning or error message at the end of installation.</div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra">mkl version is 2013.<br></div><div class="gmail_extra"><br></div><div class="gmail_extra">Kind regards</div><div class="gmail_extra">Bhamu<br></div><div class="gmail_extra"><br clear="all">
<br><div class="gmail_quote">On Thu, Jul 5, 2018 at 8:18 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear wien2k users,<br>
<br>
A new version, WIEN2k_18 is ready and can be downloaded by all registered users.<br>
<br>
It contains numerous updates, new features, bug fixes. The most important changes are:<br>
<br>
The list of Authors of WIEN2k has changed. In order to acknowledge their support over many years, we have included Robert Laskowski, Fabien Tran and Laurence Marks as official co-authors. The official citation of WIEN2k should be changed to:<br>
<br>
P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz, R. Laskowski, F. Tran and L. Marks, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität Wien, Austria), 2018. ISBN 3-9501031-1-2<br>
<br>
Please use this reference in your further papers.<br>
------------------------------<wbr>------------------------------<wbr>----------<br>
There are new packages:<br>
<br>
afmsim: (Atomic force microscopy simulations)<br>
<br>
3ddens: (fast program to calculate 3D-densities/potentials,... producing an xsf file). Don't use the 3D option of xcrysden anymore. It can also simulate constant current STM images.<br>
<br>
nlvdw: large speed iprovement (no network overload anymore)<br>
<br>
mixer: New version 9.4 by L.D.arks<br>
<br>
pes: new module for valence PES simulations<br>
<br>
Improvements in several *_lapw scripts:<br>
new switches for lapw5 (potentials, ....)<br>
automatic recovery from Cholesky or "band range errors" when using iterative diagonalization<br>
<br>
GLLB-SC potential as alternative to TB-mBJ. However, usually mBJ gives superior results ....<br>
------------------------------<wbr>------------------------------<wbr>-------------<br>
Many bug fixes, which where discussed in the mailing list over the last year (and more ...)<br>
<br>
<br>
A complete list of changes is given at<br>
<a href="http://www.wien2k.at/reg_user/updates" rel="noreferrer" target="_blank">http://www.wien2k.at/reg_user/<wbr>updates</a><br>
<br>
<br>
Regards<span class="gmail-HOEnZb"><font color="#888888"><br>
Peter Blaha<br>
-- <br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at/tc<wbr>_blaha------------------------<wbr>------------------------------<wbr>-------------------</a> <br>
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