[Wien] Error

Fri Jul 20 08:36:19 CEST 2018

Dear Sir,
As suggested by you, we checked for the nn directory in Wienroot & it was
not there. So we copy it from SRC_nn. Then ls - l command show read write
option but not excution option (x). So by chmod +x we make it excutable
option. Then from w2web  initialize caln following errors are showing.

/home/anupriya/WIEN2k_17.1/nn
 : Exec format error. Wrong Architecture

error: command   /home/anupriya/WIEN2k_17.1/nn nn.def   failed
 n stop error n

Kindly suggest what to do.

On Jul 12, 2018 12:11 PM, "Gavin Abo" <gsabo at crimson.ua.edu> wrote:

No output is showing after using the command "grep -ie error compile.msg".
This is regarding installation of Wien2k 17.1 version on a desktop PC
having core i7 with ubuntu
16.04 operating system, fortran compiler ifort, math libraries MKL.

Seems expected as your compile.msg below suggests that nn compiled fine.

Does nn exist in the directory  /home/anupriya/WIEN2k_17.1/nn?

Enter the command:

ls -l $WIENROOT/nn

Do you get something like:

-rwxrwxr-x 1 anupriya anupriya 917545 Jul 11 23:17
/home/anupriya/WIEN2k_17.1/nn <- This means the file exists

or

ls: cannot access /home/anupriya/WIEN2k_17.1/nn: No such file or directory
<- This means that the file does not exist

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/.

If the nn file does not exist in either directory, then you need to use
siteconfig to recompile the nn program.

However, you have probably noticed some or all the issues with WIEN2k 17.1
[ http://susi.theochem.tuwien.ac.at/reg_user/updates/ ].  Good luck if you
continue using that, I'm definitely upgrading to WIEN2k 18.1.

I have another problem.
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".
After giving ". ~/.bashrc" command BoltzTrap is patched with w2web. During
the calculation of Boltztrap properties the following errors are
encountered.
1) In gather_enery step,  sh: 1: gather_energy.pl: not found.
2) In the calculation of Boltzman transport properties step, sh: 1:
x_trans: not found.

I guess you are try to use an unsupported software modification made by
another WIEN2k user:

http://wien2k-algerien1970.blogspot.com/2017/08/the-integration-of-new-modified.html

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.

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 [
https://wien2k-algerien1970.blogspot.com/2017/08/the-new-modified-version-of-boltztrap.html
] 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 [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04236.html
].

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 [
https://groups.google.com/forum/#!forum/boltztrap ], there currently seems
to quite a bit of active discussions for the version 2 of BoltzTrap:

https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap2/

On Sat, Jul 7, 2018 at 11:02 PM, Laurence Marks <L-marks at northwestern.edu>
wrote:

> Use "grep -ie error compile.msg"; what you included are not errors
>
> On Sat, Jul 7, 2018, 11:32 Subhasis Panda <onnyorup.iit at gmail.com> wrote:
>
>> Dear Sir,
>>
>> As suggested by you errors from the compile.msg are as follows.. Kindly
>> suggest me what to do now to fix it.
>>
>> 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 \
>>     nn.xref *.mod
>> ifort  -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
>> -03 -AVX  -c struk.f
>> ifort  -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
>> -03 -AVX  -c variable_fields.f
>> ifort  -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
>> -03 -AVX  -c nn.f
>> ifort  -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
>> -03 -AVX  -c dirlat.f
>> ifort  -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
>> -03 -AVX  -c ord2.f
>> ifort  -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
>> -03 -AVX  -c reduce_alloc.f
>> ifort  -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
>> -03 -AVX  -c bvan.f
>> 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_
>> libraries_2018.2.199/linux/mkl/lib/ -pthread -i -static
>>
>> On Fri, Jul 6, 2018, 3:43 PM Peter Blaha <pblaha at theochem.tuwien.ac.at>
>> wrote:
>>
>>> The problem clearly says:   nn not found.
>>>
>>> Most likely, the installation (compilation) did NOT work properly.
>>>
>>> Check for the presence of    /home/anupriya/WIEN2k_17.1/nn
>>>
>>> if it does not exist,
>>> cd SRC_nn; cat compile.msg    and check for errors.
>>>
>>>
>>>
>>>
>>> Am 05.07.2018 um 08:36 schrieb Subhasis Panda:
>>> > Dear All,
>>> >
>>> > I have installed Wien2k 17.1 version on a desktop PC having core i7
>>> with
>>> > ubuntu
>>> > 16.04 operating system, fortran compiler ifort, math libraries MKL.
>>> When
>>> > I was generating the structure of any material, RMT is not calculated
>>> > automatically. Again if I am giving RMT manually and during
>>> initializing
>>> > the calculation the following error is found from the STDOUT file.
>>> > Kindly suggest me what to do.
>>> >
>>> >   next is setrmt
>>> >   next is nn
>>> > /home/anupriya/WIEN2k_17.1/nn: Command not found.
>>> > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
>>> > error: command   /home/anupriya/WIEN2k_17.1/nn nn.def   failed
>>> >   n stop error n
>>>
>>>
>>>
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