As before, command not found is a PATH problem, nothing to do with Wien2k. Why do you want many versions? One version can run many jobs in parallel.
_____ 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, Jun 19, 2021, 06:00 leila mollabashi <le.mollaba...@gmail.com> wrote: > Dear all WIEN2k users, > > >The recommended option for mpi version 2 (all modern mpis) is to set > MPI_REMOTE to zero. The mpirun command will be issued on the original > node, but the lapw1_mpi executables will run as given in .machines. > > >This should solve your problem. > > Now mpi and k-point parallel simultaneously run but k-point parallel > without mpi does not work using interactive mode or in interactive mode by > “set mpijob=1” in submit.sh script. For example, with the following > .machines file: > > 1:e2236 > > 1:e2236 > > 1:e2236 > > 1:e2236 > > the following error appeared: > > bash: lapw1: command not found > > My question is whether I can use two different installations of wien2k for > performing two different calculations at the same time? > > Sincerely yours, > > Leila > > > On Sat, May 29, 2021 at 7:07 PM Peter Blaha <pbl...@theochem.tuwien.ac.at> > wrote: > >> The difference beteen lapw0para and lapw1para is that >> lapw0para always executes mpirun on the original node, lapw1para maybe >> not. >> >> The behavior of lapw1para depends on MPI_REMOTE (set in >> WIEN2k_parallel_options in w2k21.1 (or parallel_options earlier). >> With MPI_REMOTE=1 it will first issue a ssh nodename and there it does >> the mpirun. This does not work with your settings (probably because you >> do not load the modules in your .bashrc (or .cshrc), but only in your >> slurm-job and your system does not transfer the environment with ssh. >> >> The recommended option for mpi version 2 (all modern mpis) is to set >> MPI_REMOTE to zero. The mpirun command will be issued on the original >> node, but the lapw1_mpi executables will run as given in .machines. >> >> This should solve your problem. >> >> Am 29.05.2021 um 08:39 schrieb leila mollabashi: >> > 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 $WIENROOT/lapw1_mpi lapw1.def” are also >> > correctly executed interactively with no problem. But “x lapw1 -p” >> stops >> > when I use the following “.machines” file: >> > 1:e0017:2 >> > 1:e0017:2 >> > bash: mpirun: command not found >> > The output files are gathered into https://files.fm/u/7cssehdck >> <https://urldefense.com/v3/__https://files.fm/u/7cssehdck__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8nspVq8pkQ$> >> > <https://files.fm/u/7cssehdck >> <https://urldefense.com/v3/__https://files.fm/u/7cssehdck__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8nspVq8pkQ$> >> >. >> > Would you, please, help me to fix the parallel problem too? >> > Sincerely yours, >> > Leila >> > >> > >> > _______________________________________________ >> > Wien mailing list >> > Wien@zeus.theochem.tuwien.ac.at >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8ns7z_8wxw$> >> > SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> <https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8ntkBB9SQQ$> >> > >> >> -- >> -------------------------------------------------------------------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at >> <https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8nsMZLI-7g$> >> WWW: http://www.imc.tuwien.ac.at >> <https://urldefense.com/v3/__http://www.imc.tuwien.ac.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8nvNI0RnbA$> >> ------------------------------------------------------------------------- >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8ns7z_8wxw$> >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> <https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8ntkBB9SQQ$> >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8ns7z_8wxw$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8ntkBB9SQQ$ >
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