<div dir="ltr"><div>Colleagues, </div><div>Could you kindly verify my and my coworker's Jeff Spirko's access to the Wien2k website?</div><div>Thanks ahead,</div><div>Kamil Klier</div><div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">---------- Forwarded message ---------<br>From: <strong class="gmail_sendername" dir="auto">Spirko, Jeffery</strong> <span dir="auto"><<a href="mailto:Jeffery.Spirko@tamucc.edu">Jeffery.Spirko@tamucc.edu</a>></span><br>Date: Tue, Jun 18, 2019 at 10:20 AM<br>Subject: Re: [Wien] WIEN2k Version 19.1<br>To: Kamil Klier <<a href="mailto:kk04@lehigh.edu">kk04@lehigh.edu</a>><br></div><br><br>
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Kamil,</div>
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Yes, I think installing WIEN2k-19.1 is a good idea. Installing that will get me back into the swing of things.</div>
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I tried just now to see what release they have on their website, but the login I have isn't working. Could you verify it for me?</div>
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Kamil_97 / kk04_97</div>
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<span style="font-size:10pt;font-family:Tahoma,sans-serif"><a href="mailto:jeffery.spirko@tamucc.edu" target="_blank"><span style="color:blue">jeffery.spirko@tamucc.edu</span></a> or <a href="mailto:jspirko@tamucc.edu" target="_blank"><span style="color:blue">jspirko@tamucc.edu</span></a>,
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<div id="m_-6059693208769245625divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Kamil Klier <<a href="mailto:kk04@lehigh.edu" target="_blank">kk04@lehigh.edu</a>><br>
<b>Sent:</b> Tuesday, June 18, 2019 8:54 AM<br>
<b>To:</b> Spirko, Jeffery<br>
<b>Subject:</b> Fwd: [Wien] WIEN2k Version 19.1</font>
<div> </div>
</div>
<div>
<div dir="ltr">Jeff,
<div><br>
<div>Did you get this info? Do we need to wait for Blaha's script for implementing Wien2k-19 at CFN ? If that's the case, would Wien2k-18 meet our needs? One of which is to work on EOS via volume dependence using Birch-Murnaghan equation for E(p >> 1 bar).</div>
<div><br>
</div>
<div>Please let me know - </div>
<div><br>
</div>
<div>Kamil<br>
<br>
<div class="m_-6059693208769245625x_gmail_quote">
<div dir="ltr" class="m_-6059693208769245625x_gmail_attr">---------- Forwarded message ---------<br>
From: <strong class="m_-6059693208769245625x_gmail_sendername" dir="auto">Peter Blaha</strong> <span dir="auto">
<<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span><br>
Date: Tue, Jun 18, 2019 at 4:23 AM<br>
Subject: Re: [Wien] WIEN2k Version 19.1<br>
To: <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
</div>
<br>
<br>
For the next release we will prepare a script like:<br>
<br>
check_minimal_software_requirements.sh, which will be a bash script and <br>
thus should run everywhere, because it seems that on some systems not <br>
even a csh is installed by default.<br>
<br>
It will check for tcsh and either instructs the user to install a tcsh, <br>
or set the path properly in all *_lapw scripts.<br>
<br>
It will also check for ifort/mkl or gfortran/OpenBlas as minimal <br>
requirements to install the sequential version of wien2k.<br>
<br>
I do NOT intend to check for more sophisticated requirements except <br>
maybe GNU Make, since this might also not be installed on some <br>
"Mickey-mouse Linux" ??<br>
<br>
On 6/15/19 7:39 PM, Gavin Abo wrote:<br>
> *tcsh solution*<br>
> <br>
> If this solution is adopted, I suggest only changing the siteconfig_lapw <br>
> script with csh to tcsh.<br>
> <br>
> Advantages:<br>
> <br>
> 1. Simple KISS solution of changing csh to tcsh<br>
> <br>
> 2. Developers (e.g. [1]) using csh symbolic link to tcsh do not <br>
> introduce tcsh code into a csh script<br>
> <br>
> 3. WIEN2k contains a few tcsh scripts [2], which have been there since <br>
> at least 2016 [3]. Perhaps it is better for users that an uninstall <br>
> tcsh problem is noticed earlier [4] and not later during running of the <br>
> the program were it might be overlooked [5,6].<br>
> <br>
> Disadvantages:<br>
> <br>
> 1. On Linux systems with only csh installed as part of the default <br>
> installation, the install script will not work until tcsh is installed<br>
> <br>
> 2. The /bin/tcsh path might be different between Linux distributions <br>
> (e.g., /usr/bin/tcsh [7]). As I think was previously mentioned, <br>
> siteconfig script likely could be updated in the future so a user can <br>
> enter a path and have the scripts updated with the path so that users do <br>
> not have to do it manually similar to what siteconfig_lapw does for perl <br>
> or rsh/ssh.<br>
> <br>
> *csh solution*<br>
> <br>
> Advantages:<br>
> <br>
> 1. For Linux systems with only csh installed as part of the default <br>
> installation, siteconfig_lapw should work as it has in the past<br>
> <br>
> Disadvantages:<br>
> <br>
> 1. I think I came up with a simple solution that might work, but it may <br>
> be less convenient for software maintenance since if the number of sed <br>
> lines grows, then additional alias and update_makefilesN lines need to <br>
> be made.<br>
> <br>
> There currently are four places in siteconfig_lapw of WIEN2k 19.1 with <br>
> execution of update_makefiles [8].<br>
> <br>
> Change lines:<br>
> <br>
> update_makefiles<br>
> <br>
> to<br>
> <br>
> update_makefiles01<br>
> update_makefiles02<br>
> <br>
> Then, breaking the 'alias update_makefiles' into two different alias <br>
> while using a Makefile.tmp1 file seems to work:<br>
> <br>
> alias update_makefiles01 'sed -e "s^_FOPT_^$FOPT^" < Makefile.orig |\\<br>
> sed -e "s^_FOPT_^$FOPT^" |\\<br>
> sed -e "s^_FPOPT_^$FPOPT^" |\\<br>
> sed -e "s^_OMP_SWITCH_^$OMP_SWITCH^" |\\<br>
> sed -e "s^_LDFLAGS_^$LDFLAGS^" |\\<br>
> sed -e "s^_DPARALLEL_^$DPARALLEL^" |\\<br>
> sed -e "s^_R_LIBS_^$R_LIBS^" |\\<br>
> sed -e "s^_RP_LIBS_^$RP_LIBS^" |\\<br>
> sed -e "s^_SCALAPACKROOT_^$SCALAPACKROOT^" |\\<br>
> sed -e "s^_SCALAPACK_LIBNAME_^$SCALAPACK_LIBNAME^" |\\<br>
> sed -e "s^_BLACSROOT_^$BLACSROOT^" |\\<br>
> sed -e "s^_BLACS_LIBNAME_^$BLACS_LIBNAME^" |\\<br>
> sed -e "s^_MKL_TARGET_ARCH_^$MKL_TARGET_ARCH^" |\\<br>
> sed -e "s^_LIBXCROOT_^$LIBXCROOT^" |\\<br>
> sed -e "s^_LIBXC_LIBNAME_^$LIBXC_LIBNAME^" |\\<br>
> sed -e "s^_LIBXC_LIBDNAME_^$LIBXC_LIBDNAME^" |\\<br>
> sed -e "s^_LIBXC_FORTRAN_^$LIBXC_FORTRAN^" |\\<br>
> sed -e "s^_FFTW_VERSION_^$FFTW_VERSION^"> Makefile.tmp1'<br>
> alias update_makefiles02 'sed -e "s^_FFTWROOT_^$FFTWROOT^" < <br>
> Makefile.tmp1 |\\<br>
> sed -e "s^_FFTW_LIB_^$FFTW_LIB^" |\\<br>
> sed -e "s^_FFTW_LIBNAME_^$FFTW_LIBNAME^" |\\<br>
> sed -e "s^_ELPAROOT_^$ELPAROOT^" |\\<br>
> sed -e "s^_ELPA_VERSION_^$ELPA_VERSION^" |\\<br>
> sed -e "s^_ELPA_LIB_^$ELPA_LIB^" |\\<br>
> sed -e "s^_ELPA_LIBNAME_^$ELPA_LIBNAME^" |\\<br>
> sed -e "s^_FC_^$f77^" |\\<br>
> sed -e "s^_MPF_^$MPF^" |\\<br>
> sed -e "s^_CC_^$c77^"> Makefile'<br>
> <br>
> Though, Prof. Marks' solution to change "alias update_makefiles" to a <br>
> loop might work better [9]. It would likely take more adjustment and <br>
> testing to get that right, though.<br>
> <br>
> I'm thinking the code to do that would be similar to following, but I'm <br>
> missing some code like an if statement to handle the FC and CC cases <br>
> which are unique in that they use $f77 and $c77 for the sed replacement, <br>
> respectively.<br>
> <br>
> alias update_makefiles 'cp Makefile.orig Makefile.tmp1; \\<br>
> foreach i (FOPT FPOPT OMP_SWITCH \\<br>
> LDFLAGS LDFLAGS DPARALLEL R_LIBS \\<br>
> R_LIBS RP_LIBS SCALAPACKROOT SCALAPACK_LIBNAME \\<br>
> BLACSROOT BLACS_LIBNAME MKL_TARGET_ARCH \\<br>
> LIBXCROOT LIBXC_LIBNAME LIBXC_FORTRAN FFTW_VERSION \\<br>
> FFTW_LIB FFTW_LIBNAME ELPAROOT ELPA_VERSION \\<br>
> ELPA_LIB ELPA_LIBNAME FC MPF CC) \\<br>
> sed -e "s^_$i_^$i^" Makefile.tmp1 > Makefile.tmp2 \\<br>
> mv Makefile.tmp2 Makefile.tmp1 \\<br>
> end; \\<br>
> cp Makefile.tmp1 Makefile'<br>
> <br>
> [1] <br>
> <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16028.html" rel="noreferrer" target="_blank">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16028.html</a><br>
> <br>
> [2]<br>
> <br>
> username@computername:~/WIEN2k19.1$ grep -R /bin/tcsh *<br>
> oldvec2vec:#!/bin/tcsh -f<br>
> oldvec2vec_lapw:#!/bin/tcsh -f<br>
> opticcopy:#!/bin/tcsh -f<br>
> opticcopy_lapw:#!/bin/tcsh -f<br>
> qsub-job0-sge:#!/bin/tcsh<br>
> qsub-job0-sge:#$ -S /bin/tcsh<br>
> qsub-job0-sge_lapw:#!/bin/tcsh<br>
> qsub-job0-sge_lapw:#$ -S /bin/tcsh<br>
> SRC/vec2old_lapw:#!/bin/tcsh -f<br>
> SRC/vec2pratt_lapw:#!/bin/tcsh -f<br>
> SRC/qsub-job0-sge_lapw:#!/bin/tcsh<br>
> SRC/qsub-job0-sge_lapw:#$ -S /bin/tcsh<br>
> SRC/oldvec2vec_lapw:#!/bin/tcsh -f<br>
> SRC/opticcopy_lapw:#!/bin/tcsh -f<br>
> SRC_structeditor/bin/xncm:#!/bin/tcsh -f<br>
> SRC_structeditor/install:#!/bin/tcsh -f<br>
> Binary file SRC_structeditor.tar matches<br>
> Binary file SRC.tar matches<br>
> SRC_vecpratt/vec2pratt_lapw:#!/bin/tcsh -f<br>
> Binary file SRC_vecpratt.tar matches<br>
> vec2old:#!/bin/tcsh -f<br>
> vec2old_lapw:#!/bin/tcsh -f<br>
> vec2pratt:#!/bin/tcsh -f<br>
> vec2pratt_lapw:#!/bin/tcsh -f<br>
> <br>
> [3] <br>
> <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14969.html" rel="noreferrer" target="_blank">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14969.html</a><br>
> <br>
> [4] <br>
> <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17845.html" rel="noreferrer" target="_blank">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17845.html</a><br>
> <br>
> [5] <br>
> <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11180.html" rel="noreferrer" target="_blank">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11180.html</a><br>
> <br>
> [6] <br>
> <a href="https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10649.html" rel="noreferrer" target="_blank">
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10649.html</a><br>
> <br>
> [7] <br>
> <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17846.html" rel="noreferrer" target="_blank">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17846.html</a><br>
> <br>
> [8]<br>
> <br>
> username@computername:~/WIEN2k19.1$ grep update_makefiles siteconfig_lapw<br>
> alias update_makefiles 'sed -e "s^_FOPT_^$FOPT^" < Makefile.orig |\\<br>
> update_makefiles<br>
> update_makefiles<br>
> update_makefiles<br>
> update_makefiles<br>
> <br>
> [9] <br>
> <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18732.html" rel="noreferrer" target="_blank">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18732.html</a><br>
> <br>
> On 6/14/2019 1:25 AM, Peter Blaha wrote:<br>
>> I'm aware of the basic problem.<br>
>><br>
>> The point is:<br>
>><br>
>> Ubuntu (any other Linux system ??) does not set this link making csh <br>
>> and tcsh the same.<br>
>><br>
>> Should we therefore change all scripts to /bin/tcsh ???<br>
>><br>
>> Would there be some Linux systems where this would introduce problems <br>
>> (with their default installations), for instance because a tcsh is NOT <br>
>> installed by default (while a csh is) ?<br>
>><br>
>> If all Linux (Mac !!! ???) systems understand /bin/tcsh, this change <br>
>> would be fine with me.<br>
>><br>
>> Any response from "Linux gurus" with experience with different Linux <br>
>> versions (I only have Suse and Redhat) would be appreciated.<br>
>><br>
>> Peter<br>
> <br>
> _______________________________________________<br>
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> <br>
<br>
-- <br>
<br>
P.Blaha<br>
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
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