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
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
With RHEL, I suspect the main different might be having to install
operating system packages with yum instead of the apt that Ubuntu uses.
Kind Regards,
Gavin
WIEN2k user
On 6/2/2023 5:43 PM, Brandon Gunn via Wien wrote:
Hi Laurence,
Thank you for your response, the gfortran route sounds promising. When
I run ./siteconfig_lapw, I do select the LG gfortran+gcc+OpenBlas
option and, on the following prompts, I do set the compilers to
gfortran and gcc, which led to the errors I posted. Do I need to
manually change to gfortran via a text editor and, if so, do I need to
modify siteconfig or siteconfig_lapw?
Thank you,
Brandon
On Fri, Jun 2, 2023 at 1:51 PM Laurence Marks
<laurence.ma...@gmail.com> wrote:
Your last problem is easy: you need to change in site_config to
use gfortran, as all the compiler options are different.
It is hard to know exactly what the earlier issues are, beyond
that your PATH variable is being messed up. All I wonder is
whether $MKLPATH, $MKLROOT etc were properly sourced/set before
you run site_config, they probably were not. For certain this is
not a Wien2k problem, it is something in your OS/configuration, sorry.
On Fri, Jun 2, 2023 at 3:25 PM Brandon Gunn via Wien
<wien@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
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what nobody else has thought", Albert Szent-Györgyi
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