Dear all The admin told me that I can use this line in the script “/opt/exp_soft/local/generic/openmpi/4.1.0_gcc620/bin/mpiexec /home/users/SOME_USER/app/my_mpi_app -o option 1 -in /home/users/SOME_USER/path/to/input1 -o ./output1”
Would you please guide me about this line? Should I use “run_lapw -p” insead of my_mpi_app? I don’t know what should I do instead of input1 and output1 Sincerely yours, Leila On Mon, May 3, 2021 at 2:04 AM leila mollabashi <le.mollaba...@gmail.com> wrote: > Dear all WIEN2k users, > > Thank you for your reply. > > >The error is exactly what it says -- mpirun not found. This has something > to do with the modules, almost certainly the openmpi one. You need to find > where mpirun is on your system, and ensure that it is in your PATH. This is > an issue with your OS, not Wien2k. However... > > which mpirun: > > /opt/exp_soft/local/generic/openmpi/4.1.0_gcc620/bin/mpirun > > I have installed WIEN2k by loading ifort, mkl, openmpi/4.1.0_gcc620, > fftw/3.3.8_gcc620 modules. when I added the path in my .bashrc file as > followes: > > export > LD_LIBRARY_PATH=/opt/exp_soft/local/generic/openmpi/4.1.0_gcc620/lib:/opt/exp_soft/local/generic/fftw/3.3.8_gcc620/lib:LD_LIBRARY_PATH > > export > PATH=/opt/exp_soft/local/generic/openmpi/4.1.0_gcc620/bin:/opt/exp_soft/local/generic/fftw/3.3.8_gcc620/bin:$PATH > > wien2k does not run: > > error while loading shared libraries: libiomp5.so: cannot open shared > object file: No such file or directory > > 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w > > but without the path and by loading the modules it runs. > > > First do "x lapw0 -p", send the .machines file and the last few lines > of your *.output0*. Then we can confirm if that worked right, did not or > what. > > .machines: > > lapw0:e0183:4 > > 1:e0183:4 > > 1:e0183:4 > > Almost end of *output0000: > > TOTAL VALUE = -10433.492442 (H) > > :DEN : DENSITY INTEGRAL = -20866.98488444 (Ry) > > Almost end of *output0001 > > TOTAL VALUE = -10433.492442 (H) > > >Assuming that you used gcc > > Yes. > > >For certain you cannot run lapw2 without first running lapw1. > > Yes. You are right. When x lapw1 –p has not executed I have changed the > .machines file and run in kpoint parallel mode then changed the .machines > file again and run lapw2 –p. > > >How? Do you mean that there are no error messages? > > Yes and I also checked compile.msg in SRC_lapw1 > > Sincerely yours, > > Leila > > > On Mon, May 3, 2021 at 12:42 AM Fecher, Gerhard <fec...@uni-mainz.de> > wrote: > >> I guess that module does not work with tcsh >> >> Ciao >> Gerhard >> >> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: >> "I think the problem, to be quite honest with you, >> is that you have never actually known what the question is." >> >> ==================================== >> Dr. Gerhard H. Fecher >> Institut of Physics >> Johannes Gutenberg - University >> 55099 Mainz >> ________________________________________ >> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von >> Laurence Marks [laurence.ma...@gmail.com] >> Gesendet: Sonntag, 2. Mai 2021 21:32 >> An: A Mailing list for WIEN2k users >> Betreff: Re: [Wien] MPI error >> >> Inlined response and questions >> >> On Sun, May 2, 2021 at 2:19 PM leila mollabashi <le.mollaba...@gmail.com >> <mailto:le.mollaba...@gmail.com>> wrote: >> Dear Prof. Peter Blaha and WIEN2k users, >> Now I have loaded the openmpi/4.1.0 and compiled Wine2k. The admin told >> me that I can use your script in > >> http://www.wien2k.at/reg_user/faq/slurm.job< >> https://urldefense.com/v3/__http://www.wien2k.at/reg_user/faq/slurm.job__;!!Dq0X2DkFhyF93HkjWTBQKhk!G_67ZheBzKx4rn9SJ-7AOPNV2M9DFC6mHQ4b1S_sPZITO1RwQsLYLGNWwENJJwPKlowiXQ$> >> . I added this lines to it too: >> module load openmpi/4.1.0_gcc620 >> module load ifort >> module load mkl >> but this error happened “bash: mpirun: command not found”. >> The error is exactly what it says -- mpirun not found. This has something >> to do with the modules, almost certainly the openmpi one. You need to find >> where mpirun is on your system, and ensure that it is in your PATH. This is >> an issue with your OS, not Wien2k. However... >> >> In an interactive mode “x lapw0 –p” and “x lapw2 –p” are executed MPI but >> “x lapw1 –p” is stoped with following error: >> w2k_dispatch_signal(): received: Segmentation fault >> Is this mpi mode? None of lapw0/1/2 can work in true parallel without >> mpirun, so there is something major wrong here. I doubt that anything >> really executed properly. For certain you cannot run lapw2 without first >> running lapw1. What is your .machines file? what is the content of the >> error files? (cat *.error). >> >> First do "x lapw0 -p", send the .machines file and the last few lines of >> your *.output0*. Then we can confirm if that worked right, did not or what. >> >> -------------------------------------------------------------------------- >> I noticed that the FFTW3 and OpenMPI installed on the cluster are both >> compiled by gfortan. But I have compiled WIEN2k by intel ifort. I am not >> sure whether the problem originates from this inconsistency between gfortan >> and ifort. >> Almost everything in FFTW3 and OpenMPI is in fact c. Assuming that you >> used gcc there should be no problem. In general there should be no problem. >> >> I have checked that lapw1 has compiled correctly. >> How? Do you mean that there are no error messages? >> >> >> Sincerely yours, >> >> Leila >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >
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