>You have an error in the LD_LIBRARY_PATH def you sent -- it needs to be "...:$LD_LIB..."
Thank you. I have corrected it but I still have error in x lapw1 “mpirun: command not found” >Why not load the modules in the script to run a job? I have loaded but this error happened “bash: mpirun: command not found”. On Mon, May 3, 2021 at 2:23 AM Laurence Marks <[email protected]> wrote: > You have an error in the LD_LIBRARY_PATH def you sent -- it needs to be > "...:$LD_LIB...". > > Why not load the modules in the script to run a job? > > --- > Prof Laurence Marks > "Research is to see what everyone else has seen, and to think what nobody > else has thought", Albert Szent-Györgyi > www.numis.northwestern.edu > > On Sun, May 2, 2021, 16:35 leila mollabashi <[email protected]> > 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 <[email protected]> >> 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 [[email protected]] im Auftrag von >>> Laurence Marks [[email protected]] >>> 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 <[email protected] >>> <mailto:[email protected]>> 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!A4zeMc6H184Nsbinv0lWLQyzxpdvRUetaqlHDTUV8sC-k8WlE7z_qcoC_7AzO5s6X8cPOw$> >>> < >>> 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 >>> [email protected] >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!A4zeMc6H184Nsbinv0lWLQyzxpdvRUetaqlHDTUV8sC-k8WlE7z_qcoC_7AzO5uDU05KOQ$> >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/[email protected]/index.html >>> <https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!A4zeMc6H184Nsbinv0lWLQyzxpdvRUetaqlHDTUV8sC-k8WlE7z_qcoC_7AzO5swXEtm0g$> >>> >> _______________________________________________ >> Wien mailing list >> [email protected] >> >> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!A4zeMc6H184Nsbinv0lWLQyzxpdvRUetaqlHDTUV8sC-k8WlE7z_qcoC_7AzO5uDU05KOQ$ >> SEARCH the MAILING-LIST at: >> https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!A4zeMc6H184Nsbinv0lWLQyzxpdvRUetaqlHDTUV8sC-k8WlE7z_qcoC_7AzO5swXEtm0g$ >> > _______________________________________________ > 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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