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
<http://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
<https://groups.google.com/forum/#%21forum/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-ma...@northwestern.edu <mailto:l-ma...@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....@gmail.com
<mailto:onnyorup....@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
<pbl...@theochem.tuwien.ac.at
<mailto:pbl...@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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