[Wien] MPI error

[Laurence Marks]

You MUST read your files yourself FIRST, and use some logic.

The files for lapw0/lapw1 you include indicate that you used ifort/icc for
the non-parallel parts. However, the parallel parts uses mpif90 which on
your system points to gfortran. You need to use the parallel version of
ifort, which is probably mpiifort (and mpiic), but may not be. You have to
look.

I do not know if that is your problem because your email is long and
confusing (perhaps confused). Please keep it simple (KISS). mpif90

On Wed, May 19, 2021 at 2:13 PM leila mollabashi <le.mollabashi at gmail.com>
wrote:

> Dear all wien2k users,
> Thankyou for your reply and guides.
>  > You need to link with the blacs library for openmpi.
> I unsuccessfully recompiled wien2k by linking with the blacs library for
> openmpias “mkl_blacs_openmpi_lp64” due to gfortran errors. The video of
> this recompile is uploaded to a website which is available from: *https://files.fm/u/zzwhjjj5q
> <https://urldefense.com/v3/__https://files.fm/u/zzwhjjj5q__;!!Dq0X2DkFhyF93HkjWTBQKhk!AduEFeykF0ZeU4nMinZQqgGBUELDwJAo-Js9rRaimp_GI43yZzxiUL01UV7nLt3PkZFzPQ$>*
> link. The SRC_lapw0/lapw1 compile.msg files are uploaded to: *https://files.fm/u/zuwukxy8x
> <https://urldefense.com/v3/__https://files.fm/u/zuwukxy8x__;!!Dq0X2DkFhyF93HkjWTBQKhk!AduEFeykF0ZeU4nMinZQqgGBUELDwJAo-Js9rRaimp_GI43yZzxiUL01UV7nLt0_8uP9QQ$>*
> ,* https://files.fm/u/cep4pvnvd
> <https://urldefense.com/v3/__https://files.fm/u/cep4pvnvd__;!!Dq0X2DkFhyF93HkjWTBQKhk!AduEFeykF0ZeU4nMinZQqgGBUELDwJAo-Js9rRaimp_GI43yZzxiUL01UV7nLt1dGNCPLw$>*
> .
> The openmpi and fftw of the cluster are compiled with gfortran. So I have
> also installed openmpi 4.1.0 and fftw3.3.9 in my home directory after
> loading ifort and icc with the following commands:
> ./configure--prefix=/home/users/mollabashi/expands/openmpi CC=icc
> F77=ifort FC=ifort--with-slurm --with-pmix --enable-shared
> --with-hwloc=internal
> ./configure--prefix=/home/users/mollabashi/expands/fftw MPICC=mpicc CC=icc
> F77=ifort --enable-mpi --enable-openmp  --enable-shared
> By this way, Wien2k compiled correctly as shown in the video in *https://files.fm/u/rk3vfqv5g
> <https://urldefense.com/v3/__https://files.fm/u/rk3vfqv5g__;!!Dq0X2DkFhyF93HkjWTBQKhk!AduEFeykF0ZeU4nMinZQqgGBUELDwJAo-Js9rRaimp_GI43yZzxiUL01UV7nLt3f-oLO0g$>*
> link. But mpi run does not run due to the error about openmpi as in: *https://files.fm/u/tcz2fvwpg
> <https://urldefense.com/v3/__https://files.fm/u/tcz2fvwpg__;!!Dq0X2DkFhyF93HkjWTBQKhk!AduEFeykF0ZeU4nMinZQqgGBUELDwJAo-Js9rRaimp_GI43yZzxiUL01UV7nLt107mI0Og$>*.
> The .bashrc, submit.sh and slurm.out filesare in *https://files.fm/u/dnrrwqguy
> <https://urldefense.com/v3/__https://files.fm/u/dnrrwqguy__;!!Dq0X2DkFhyF93HkjWTBQKhk!AduEFeykF0ZeU4nMinZQqgGBUELDwJAo-Js9rRaimp_GI43yZzxiUL01UV7nLt0vfsNB5A$>*
> link.
> Would you please guide me how to solve the gfortran errors?
> Should I install openmpi with another configuration to solve the slurm
> error of mpi calculation?
> Sincerely yours,
> Leila
>

-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
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