As we have told you before, mpirun is a command on your system, it is not part of Wien2k. Your problem is because you have something wrong in what is defined (probably) for your PATH variable, and/or how this is exported -- my guess.
I suggest you read http://www.linfo.org/path_env_var.html#:~:text=PATH%20is%20an%20environmental%20variable,commands%20issued%20by%20a%20user . https://www.javatpoint.com/linux-export-command https://www.javatpoint.com/linux-tutorial Reading is the best way to solve your problems. When you understand more you will be able to fix things. _____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi www.numis.northwestern.edu On Sat, May 29, 2021, 01:40 leila mollabashi <[email protected]> wrote: > Dear all wien2k users, > Following the previous comment referring me to the admin, I contacted the > cluster admin. By the comment of the admin, I recompiled Wien2k > successfully using the cluster modules. > >Once the blacs problem has been fixed, > For example, is the following correct? > libmkl_blacs_openmpi_lp64.so => > /opt/exp_soft/local/generic/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so > (0x00002b21efe03000) > >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. ... > The “x lapw0” and “mpirun -np 4 $WIENROOT/lapw0_mpi lapw0.def” are > interactively executed correctly. > The “x lapw0 -p” is also correctly executed using the following > “.machines” file: > lapw0:e0017:4 > >The same thing could be made with lapw1 > The “x lapw1” and “mpirun -np 4 $WIENROOT/lapw1_mpi lapw1.def” are also > correctly executed interactively with no problem. But “x lapw1 -p” stops > when I use the following “.machines” file: > 1:e0017:2 > 1:e0017:2 > bash: mpirun: command not found > The output files are gathered into https://files.fm/u/7cssehdck > <https://urldefense.com/v3/__https://files.fm/u/7cssehdck__;!!Dq0X2DkFhyF93HkjWTBQKhk!DY9I6JWTfzchGcD3bwfOzQXYKhnMtGZVk9gW78R6bqSdK8w4fbV3r2XU2DLPFp8mZk2E7g$>. > > Would you, please, help me to fix the parallel problem too? > Sincerely yours, > Leila > > _______________________________________________ > Wien mailing list > [email protected] > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DY9I6JWTfzchGcD3bwfOzQXYKhnMtGZVk9gW78R6bqSdK8w4fbV3r2XU2DLPFp8fGs5lzQ$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DY9I6JWTfzchGcD3bwfOzQXYKhnMtGZVk9gW78R6bqSdK8w4fbV3r2XU2DLPFp8321UNAA$ >
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