[Wien] Issues with ifort and MKL while installing on Red Hat

[Brandon Gunn]

I did not resolve my ifort issue but managed to successfully install Wien2k
by deleting my Wien2k directory and starting over with the gfortran option
-- thank you all for the help!


On Fri, Jun 2, 2023 at 9:14 PM Laurence Marks <laurence.marks at gmail.com>
wrote:

> Sorry Gavin, but "source setvars.sh" in .bashrc is fine, so long as you use
>
> source Wherever/intel/oneapi/setvars.sh > /dev/null
>
> and change "Wherever" as appropriate. The > /dev/null is needed if you
> want scp to work, as any print output from .bashrc breaks scp (weird, but
> true).
>
> I use
>
> vars="$@"
> source Wherever/intel/oneapi/setvars.sh --config="My/oapi.txt" > /dev/null
> eval set -- $var
>
> This way you don't have to load all of OneAPI. The lines before and after
> are to cure an Intel bug in many versions.
>
> N.B., his gfortran problem was because only the compiler was changed, not
> the options.
>
> --
> Professor Laurence Marks (Laurie)
> Department of Materials Science and Engineering, Northwestern University
> www.numis.northwestern.edu
> <https://urldefense.com/v3/__http://www.numis.northwestern.edu__;!!Mih3wA!GdgraWsT2nT39isUDn-mLtZC1FGWGhPpsVZ6ANkZZDq5nIIo300hsbdL_GKlNSTeP-zk8Ha-vKuvOcmTME6ElBk$>
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Fri, Jun 2, 2023, 22:51 Gavin Abo <gabo13279 at gmail.com> wrote:
>
>> Not sure if it helps or not:
>>
>> I saw that you said you used setvars.sh.  I might have missed it, but did
>> you also say you used "setvars.h intel64" like what is shown on page 3 in:
>>
>>
>> https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k23.2_Ubuntu22.04_Install_with_OneAPI(ifort).pdf
>> <https://urldefense.com/v3/__https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k23.2_Ubuntu22.04_Install_with_OneAPI(ifort).pdf__;!!Mih3wA!GdgraWsT2nT39isUDn-mLtZC1FGWGhPpsVZ6ANkZZDq5nIIo300hsbdL_GKlNSTeP-zk8Ha-vKuvOcmTcm9LDjQ$>
>>
>> I think the default gfortran settings may have worked with old version of
>> that compiler, but I believe I had to adjust them to work with more recent
>> compilers.  Perhaps the same setting I used in Ubuntu will also work in
>> RHEL.  See:
>>
>>
>> https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k23.2_Ubuntu22.04_Install_with_gfortran.pdf
>> <https://urldefense.com/v3/__https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k23.2_Ubuntu22.04_Install_with_gfortran.pdf__;!!Mih3wA!GdgraWsT2nT39isUDn-mLtZC1FGWGhPpsVZ6ANkZZDq5nIIo300hsbdL_GKlNSTeP-zk8Ha-vKuvOcmTu6DGGY8$>
>>
>>
>>
>>> On Fri, Jun 2, 2023 at 3:25 PM Brandon Gunn via Wien <
>>> wien at zeus.theochem.tuwien.ac.at> wrote:
>>>
>>>> Also, if I try to install using gfortran + gcc, it gives errors like
>>>> this when compiling:
>>>>
>>>> rm  -f *.o *.list *.prj ../libblas_lapw.a
>>>> gfortran -c  -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
>>>> -traceback -assume buffered_io -I/include blas_lapw1.f
>>>> gfortran: error: unrecognized command-line option ‘-assume’
>>>> make: *** [Makefile:86: ../libblas_lapw.a(blas_lapw1.o)] Error 1
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>>>>
>>>
>>>
>>> --
>>> Professor Laurence Marks (Laurie)
>>> Department of Materials Science and Engineering
>>> Northwestern University
>>> www.numis.northwestern.edu
>>> <https://urldefense.com/v3/__http://www.numis.northwestern.edu__;!!Mih3wA!CNA_Bpvs9ius9V9Ydz9_FfKT1DxKPyF7x1TmakjKJvxSdSccuf4hLxf6-8_WQiy46Osj3lk3mTIJGbKhzL0efSw$>
>>> "Research is to see what everybody else has seen, and to think what
>>> nobody else has thought", Albert Szent-Györgyi
>>>
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