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://files.fm/u/zzwhjjj5q>* link. The SRC_lapw0/lapw1 compile.msg files are uploaded to: *https://files.fm/u/zuwukxy8x <https://files.fm/u/zuwukxy8x>*,* https://files.fm/u/cep4pvnvd <https://files.fm/u/cep4pvnvd>*. 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://files.fm/u/rk3vfqv5g>* link. But mpi run does not run due to the error about openmpi as in: *https://files.fm/u/tcz2fvwpg <https://files.fm/u/tcz2fvwpg>*. The .bashrc, submit.sh and slurm.out filesare in *https://files.fm/u/dnrrwqguy <https://files.fm/u/dnrrwqguy>* 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
On Thu, May 6, 2021 at 9:44 PM Laurence Marks <[email protected]> wrote: > Peter beat me to the response -- please do as he says and move stepwise > forward, posting single steps if they fail. > > On Thu, May 6, 2021 at 10:38 AM Peter Blaha <[email protected]> > wrote: > >> Once the blacs problem has been fixed, the next step is to run lapw0 in >> sequential and parallel mode. >> >> Add: >> >> x lapw0 and check the case.output0 and case.scf0 files (copy them to >> a different name) as well as the message from the queuing system. >> >> add: mpirun -np 4 $WIENROOT/lapw0_mpi lapw0.def >> and check the messages and compare the results with the previous >> sequential run. >> >> And finally: >> create a .machines file with: >> lapw0:localhost:4 >> >> and execute >> x lapw0 -p >> >> ------------- >> The same thing could be made with lapw1 >> >> >> -- > 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 > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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