<div dir="ltr">Dear Gavin,<div><div>I have intel openmpi in my PC but am not doing parallelization. The following are the compiler options..once the compilation is done should I again recompile it?? <br></div><div><br></div><div dir="ltr"> ***********************************************************************<br> * Specify compiler and linker options *<br> ***********************************************************************<br><br> Since intel changes the name of the mkl-libraries from version to version,<br> you may find the linking options for the most recent ifort version at<br> <a href="http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/" target="_blank">http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/</a><br><br> Recommended options for system linuxifc are:<br> Compiler options: -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include<br> Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5<br> Preprocessor flags: '-DParallel'<br> R_LIB (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core<br><br> Current settings:<br> O Compiler options: -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include<br> L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5<br> P Preprocessor flags '-DParallel'<br> R R_LIBS (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core<br> X LIBX options:<br> LIBXC-LIBS:<br><br> PO Parallel options<br><br> S Save and Quit<br> Q Quit and abandon changes<br><br> To change an item select option.<br><br>Selection: </div></div></div><br><div class="gmail_quote"><div dir="ltr">On Thu, Nov 8, 2018 at 5:01 PM Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<p>Someone might be able to help, but you have to provide more
information.</p>
<p>Does it give a command not found:<br>
</p>
<p>username@computername:~$ w2web<br>
w2web: command not found</p>
<p>That can happen if WIENROOT is not set properly, for example:<br>
</p>
<p>username@computername:~$ grep "export WIENROOT" ~/.bashrc<br>
export WIENROOT=</p>
<p>When WIENROOT is set properly to where WIEN2k was installed, does
it give the <font color="#009900">w2web server started</font>
message:<br>
</p>
<p>username@computername:~$ gedit ~/.bashrc<br>
username@computername:~$ grep "export WIENROOT" ~/.bashrc<br>
export WIENROOT=/home/username/WIEN2k<br>
username@computername:~$ source ~/.bashrc<br>
username@computername:~$ w2web<br>
#######################################################################<br>
# w2web
starter #<br>
# Copyright (C) 2001
<a href="http://luitz.at" target="_blank">luitz.at</a> #<br>
#######################################################################<br>
w2web installer on host computername<br>
<br>
#######################################################################<br>
# w2web
installer #<br>
# Copyright (C) 2001
<a href="http://luitz.at" target="_blank">luitz.at</a> #<br>
#######################################################################<br>
<br>
Checking for Installation in /home/username/.w2web/computername<br>
<br>
<font color="#009900">w2web server started</font>, now point your
web browser to<br>
<font color="#ff0000"><a class="m_-4849088021475303645m_-4805098803278232144moz-txt-link-freetext" href="http://localhost:7890" target="_blank">http://localhost:7890</a></font></p>
<p>Or if w2web was previously started like above, where the computer
was not restarted (or w2web was not killed first), it give the <font color="#000099">port already in use</font> message:<br>
</p>
<p>username@computername:~$ w2web<br>
#######################################################################<br>
# w2web
starter #<br>
# Copyright (C) 2001
<a href="http://luitz.at" target="_blank">luitz.at</a> #<br>
#######################################################################<br>
w2web installer on host computername<br>
<br>
#######################################################################<br>
# w2web
installer #<br>
# Copyright (C) 2001
<a href="http://luitz.at" target="_blank">luitz.at</a> #<br>
#######################################################################<br>
<br>
Checking for Installation in /home/username/.w2web/computername<br>
<br>
w2web failed to bind port 7890 - <font color="#000099">port
already in use</font>!<br>
You may want to try w2web -p portnumber<br>
</p>
<p>When you setup w2web [
<a class="m_-4849088021475303645m_-4805098803278232144moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15629.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15629.html</a>
], did you set it to use it locally (system's hostname: localhost)
[ <a class="m_-4849088021475303645m_-4805098803278232144moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Localhost" target="_blank">https://en.wikipedia.org/wiki/Localhost</a> ] or remotely (by
setting the system's hostname [
<a class="m_-4849088021475303645m_-4805098803278232144moz-txt-link-freetext" href="https://askubuntu.com/questions/95910/command-for-determining-my-public-ip" target="_blank">https://askubuntu.com/questions/95910/command-for-determining-my-public-ip</a>
])?<br>
</p>
<p>Did you use the same url that w2web gave you (such as that shown
above) with your web browser: </p>
<p><br>
username@computername:~$ firefox <font color="#ff0000"><a class="m_-4849088021475303645m_-4805098803278232144moz-txt-link-freetext" href="http://localhost:7890" target="_blank">http://localhost:7890</a></font><br>
</p>
<p>Was there an error when you setup w2web, is the an error from the
web browser, or did you have firewall setup blocking the w2web
application (or port used like the port number <font color="#ff0000">7890</font> [
<a class="m_-4849088021475303645m_-4805098803278232144moz-txt-link-freetext" href="https://askubuntu.com/questions/410218/how-to-close-an-open-port-in-ubuntu" target="_blank">https://askubuntu.com/questions/410218/how-to-close-an-open-port-in-ubuntu</a>
])?<br>
</p>
<div class="m_-4849088021475303645m_-4805098803278232144moz-cite-prefix">On 11/7/2018 11:22 PM, Subhasis Panda
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>Dear Users,</div>
<div><br>
</div>
I have downloaded wien2k_18.2 and followed the instructions
given in UG for installation on a desktop PC having core i7 with
ubuntu<br>
16.04 operating system, fortran compiler ifort, math libraries
MKL. During site configuring it showed "word too long". To
solve this , I have replaced "#!/bin/csh -f" with "#!/bin/tcsh
-f" in "siteconfig_lapw" file and have installed tcsh with "sudo
apt-get install tcsh" command. Then "word too long" problem has
been resolved and site configuring is done. But after user
configuring, w2web page is not loading. I have found an empty
.bashrc file. At last, I have deleted "w2web.users" and have set
new id and password. Still I am having problem to open w2web.
<div>However on a laptop wien2k17.1 is working fine. Kindly help
me.</div>
<div>
<div>
<div><br>
</div>
-- <br>
<div dir="ltr" class="m_-4849088021475303645m_-4805098803278232144gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div>
<div>
<div><br>
<br>
<br>
Best regards from,<br>
<span style="font-family:trebuchet ms,sans-serif">------------------------------------------------------------</span><br style="font-family:trebuchet ms,sans-serif">
<font style="color:rgb(102,102,102)" size="2" face="'comic sans ms',
sans-serif">Dr. Subhasis Panda<br>
</font></div>
<font style="color:rgb(102,102,102)" size="2" face="'comic sans ms',
sans-serif">Assistant Professor<br>
</font></div>
<font style="color:rgb(102,102,102)" size="2" face="'comic sans ms',
sans-serif">Department of Physics<br>
</font></div>
<font style="color:rgb(102,102,102)" size="2" face="'comic sans ms',
sans-serif">National Institute of
Technology Silchar<br>
</font></div>
<font style="color:rgb(102,102,102)" size="2" face="'comic sans ms',
sans-serif">Assam, India - 788010.<br>
</font>
<div>
<div>
<div>
<div><font style="color:rgb(102,102,102)" size="2" face="'comic sans ms',
sans-serif"><br style="font-family:trebuchet ms,sans-serif">
</font><span style="font-family:trebuchet ms,sans-serif">-------------------------------------------------------------</span><br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"></blockquote>
</div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="m_-4849088021475303645gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div><div><br><br><br>Best regards from,<br><span style="font-family:trebuchet ms,sans-serif">------------------------------------------------------------</span><br style="font-family:trebuchet ms,sans-serif"><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">Subhasis Panda<br></font></div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">Assistant Professor<br></font></div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">Department of Physics<br></font></div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">National Institute of Technology Silchar<br></font></div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">Assam, India - 788010.<br></font><div><div><div><div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2"><br style="font-family:trebuchet ms,sans-serif"></font><span style="font-family:trebuchet ms,sans-serif">-------------------------------------------------------------</span><br></div></div></div></div></div></div></div></div></div></div></div></div>