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<blockquote type="cite"
cite="mid:CAG7KuRWm2TCqEfz8Jg-0oVe6d6zCFj1_g0QhENohLv4YYT9-qQ@mail.gmail.com">
<div dir="ltr">
<div
style="font-size:12.8px;text-decoration-style:initial;text-decoration-color:initial"><span
style="font-size:12.8px">No output is showing after using
the command "grep -ie error compile.msg".</span><br>
</div>
<span
style="font-size:12.8px;text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">This
is regarding installation of Wien2k 17.1 version on a desktop
PC having core i7 with ubuntu</span><br
style="font-size:12.8px;text-decoration-style:initial;text-decoration-color:initial">
<span
style="font-size:12.8px;text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">16.04
operating system, fortran compiler ifort, math libraries MKL.</span></div>
</blockquote>
<br>
<font color="#000099">Seems expected as your compile.msg below
suggests that nn compiled fine.<br>
<br>
Does nn exist in the directory /home/anupriya/WIEN2k_17.1/nn?<br>
<br>
Enter the command:<br>
<br>
ls -l $WIENROOT/nn<br>
<br>
Do you get something like:<br>
<br>
-rwxrwxr-x 1 anupriya anupriya 917545 Jul 11 23:17
/home/anupriya/WIEN2k_17.1/nn <- This means the file exists<br>
<br>
or<br>
<br>
ls: cannot access /home/anupriya/WIEN2k_17.1/nn: No such file or
directory <- This means that the file does not exist<br>
<br>
If nn does not exist in the directory /home/anupriya/WIEN2k_17.1/
but exists in the directory /home/anupriya/WIEN2k_17.1/SRC_nn,
copy the file to /home/anupriya/WIEN2k_17.1/.<br>
<br>
If the nn file does not exist in either directory, then you need
to use siteconfig to recompile the nn program.<br>
<br>
However, you have probably noticed some or all the issues with
WIEN2k 17.1 [ <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a>
]. Good luck if you continue using that, I'm definitely upgrading
to WIEN2k 18.1.</font><br>
<br>
<blockquote type="cite"
cite="mid:CAG7KuRWm2TCqEfz8Jg-0oVe6d6zCFj1_g0QhENohLv4YYT9-qQ@mail.gmail.com">
<div dir="ltr">
<div>I have another problem.</div>
<div>
<div
style="font-size:12.8px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">I
have successfully installed wien2k.17.1 and boltztrap-1.2.5
in a laptop with core i5 and ubuntu 16.04 operating system.
But while patching boltztrap-1.2.5 with w2web (with
patch_for_wien17.1) I am getting the error "The w2web are
patched now / BoltzTraP not installed, install BoltzTraP
then run this script again".</div>
<div
style="font-size:12.8px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">After
giving ". ~/.bashrc" command BoltzTrap is patched with
w2web. During the calculation of Boltztrap properties the
following errors are encountered.<br>
</div>
<div
style="font-size:12.8px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">1)
In gather_enery step, sh: 1:<span> </span><a
href="http://gather_energy.pl/" target="_blank"
style="color:rgb(17,85,204)" moz-do-not-send="true">gather_energy.pl</a>:
not found.</div>
<div
style="font-size:12.8px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">2)
In the calculation of Boltzman transport properties step,
sh: 1: x_trans: not found.</div>
</div>
</div>
</blockquote>
<br>
<font color="#000099">I guess you are try to use an unsupported
software modification made by another WIEN2k user:<br>
<br>
<a class="moz-txt-link-freetext" href="http://wien2k-algerien1970.blogspot.com/2017/08/the-integration-of-new-modified.html">http://wien2k-algerien1970.blogspot.com/2017/08/the-integration-of-new-modified.html</a><br>
<br>
By unsupported software, I mean you might only get limited support
or no support for it from the mailing list as it not part of the
official WIEN2k release. For support for that BoltzTrap w2web
modification, you most likely have to directly contact the author
of that using the contact information given on their website.<br>
<br>
Regarding the "gather_energy.pl: not found" and "x_trans: not
found", my guess is that the new modified version of
boltztrap-1.2.5m.2 [
<a class="moz-txt-link-freetext" href="https://wien2k-algerien1970.blogspot.com/2017/08/the-new-modified-version-of-boltztrap.html">https://wien2k-algerien1970.blogspot.com/2017/08/the-new-modified-version-of-boltztrap.html</a>
] is not installed or your environment is not set correctly. A
common cause when w2web is involved is not killing and then
restarting w2web so that changes made to the .bashrc are activated
[
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04236.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04236.html</a>
]. <br>
<br>
The BoltzTrap 1.2.5 seems to be no longer maintained and have
limited or no support from the authors. If you check the posts in
the BoltzTrap google group that was established fairly recently [
<a class="link_extern"
href="https://groups.google.com/forum/#%21forum/boltztrap"
target="_blank">https://groups.google.com/forum/#!forum/boltztrap</a>
], there currently seems to quite a bit of active discussions for
the version 2 of BoltzTrap:<br>
<br>
<a class="moz-txt-link-freetext" href="https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap2/">https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap2/</a></font><br>
<br>
<blockquote type="cite"
cite="mid:CAG7KuRWm2TCqEfz8Jg-0oVe6d6zCFj1_g0QhENohLv4YYT9-qQ@mail.gmail.com">
<div class="gmail_extra">
<div class="gmail_quote">On Sat, Jul 7, 2018 at 11:02 PM,
Laurence Marks <span dir="ltr"><<a
href="mailto:L-marks@northwestern.edu" target="_blank"
moz-do-not-send="true">L-marks@northwestern.edu</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="auto">
<div>Use "grep -ie error compile.msg"; what you included
are not errors<br>
<br>
<div class="gmail_quote"><span class="">
<div dir="ltr">On Sat, Jul 7, 2018, 11:32 Subhasis
Panda <<a href="mailto:onnyorup.iit@gmail.com"
target="_blank" moz-do-not-send="true">onnyorup.iit@gmail.com</a>>
wrote:<br>
</div>
</span>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><span class="">
<div dir="auto">Dear Sir,
<div dir="auto"><br>
<div dir="auto">
<div
style="font-family:sans-serif;font-size:12.8px"
dir="auto">As suggested by you errors
from the compile.msg are as follows..
Kindly suggest me what to do now to fix
it.</div>
<div
style="font-family:sans-serif;font-size:12.8px"
dir="auto"><br>
</div>
<span
style="font-family:sans-serif;font-size:12.8px">rm
-f struk.o variable_fields.o nn.o
dirlat.o ord2.o reduce_alloc.o bvan.o
struk.P variable_fields.P nn.P dirlat.P
ord2.P reduce_alloc.P bvan.P nn.prj
dirlat.prj ord2.prj reduce_alloc.prj
bvan.prj struk.prj variable_fields.prj \</span><br
style="font-family:sans-serif;font-size:12.8px">
<span
style="font-family:sans-serif;font-size:12.8px">
nn.xref *.mod</span><br
style="font-family:sans-serif;font-size:12.8px">
<span
style="font-family:sans-serif;font-size:12.8px">ifort
-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -03 -AVX -c
struk.f</span><br
style="font-family:sans-serif;font-size:12.8px">
<span
style="font-family:sans-serif;font-size:12.8px">ifort
-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -03 -AVX -c
variable_fields.f</span><br
style="font-family:sans-serif;font-size:12.8px">
<span
style="font-family:sans-serif;font-size:12.8px">ifort
-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -03 -AVX -c nn.f</span><br
style="font-family:sans-serif;font-size:12.8px">
<span
style="font-family:sans-serif;font-size:12.8px">ifort
-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -03 -AVX -c
dirlat.f</span><br
style="font-family:sans-serif;font-size:12.8px">
<span
style="font-family:sans-serif;font-size:12.8px">ifort
-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -03 -AVX -c
ord2.f</span><br
style="font-family:sans-serif;font-size:12.8px">
<span
style="font-family:sans-serif;font-size:12.8px">ifort
-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -03 -AVX -c
reduce_alloc.f</span><br
style="font-family:sans-serif;font-size:12.8px">
<span
style="font-family:sans-serif;font-size:12.8px">ifort
-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -03 -AVX -c
bvan.f</span><br
style="font-family:sans-serif;font-size:12.8px">
<span
style="font-family:sans-serif;font-size:12.8px">ifort
-o ./nn struk.o variable_fields.o nn.o
dirlat.o ord2.o reduce_alloc.o bvan.o
-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -03 -AVX
-L/opt/intel/compilers_and_</span><span
style="font-family:sans-serif;font-size:12.8px">lib<wbr>raries_2018.2.199/linux/</span><span
style="font-family:sans-serif;font-size:12.8px">mkl/<wbr>lib/ -pthread
-i -static</span><br>
</div>
</div>
</div>
<br>
</span>
<div class="gmail_quote"><span class="">
<div dir="ltr">On Fri, Jul 6, 2018, 3:43 PM
Peter Blaha <<a
href="mailto:pblaha@theochem.tuwien.ac.at"
rel="noreferrer" target="_blank"
moz-do-not-send="true">pblaha@theochem.tuwien.ac.at</a>>
wrote:<br>
</div>
</span>
<div>
<div class="h5">
<blockquote class="gmail_quote"
style="margin:0 0 0 .8ex;border-left:1px
#ccc solid;padding-left:1ex">
The problem clearly says: nn not found.<br>
<br>
Most likely, the installation
(compilation) did NOT work properly.<br>
<br>
Check for the presence of
/home/anupriya/WIEN2k_17.1/nn<br>
<br>
if it does not exist,<br>
cd SRC_nn; cat compile.msg and check
for errors.<br>
<br>
<br>
<br>
<br>
Am 05.07.2018 um 08:36 schrieb Subhasis
Panda:<br>
> Dear All,<br>
> <br>
> I have installed Wien2k 17.1 version
on a desktop PC having core i7 with <br>
> ubuntu<br>
> 16.04 operating system, fortran
compiler ifort, math libraries MKL. When <br>
> I was generating the structure of any
material, RMT is not calculated <br>
> automatically. Again if I am giving
RMT manually and during initializing <br>
> the calculation the following error
is found from the STDOUT file. <br>
> Kindly suggest me what to do.<br>
> <br>
> next is setrmt<br>
> next is nn<br>
> /home/anupriya/WIEN2k_17.1/nn:
Command not found.<br>
> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io
0pf+0w<br>
> error: command
/home/anupriya/WIEN2k_17.1/nn nn.def
failed<br>
> n stop error n<br>
<br>
<br>
</blockquote>
</div>
</div>
</div>
</div>
</blockquote>
</div>
</div>
</div>
</blockquote>
</div>
</div>
</blockquote>
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