<div dir="auto">Confusius say "teach a woman to fish..."<div dir="auto"><br></div><div dir="auto">Please read the pages I sent, and search for other ones.<br><br><div data-smartmail="gmail_signature" dir="auto">---<br>Prof Laurence Marks<br>"Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Györgyi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, May 29, 2021, 09:37 Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">The difference beteen lapw0para and lapw1para is that<br>
lapw0para always executes mpirun on the original node, lapw1para maybe not.<br>
<br>
The behavior of lapw1para depends on MPI_REMOTE (set in <br>
WIEN2k_parallel_options in w2k21.1 (or parallel_options earlier).<br>
With MPI_REMOTE=1 it will first issue a ssh nodename and there it does <br>
the mpirun. This does not work with your settings (probably because you <br>
do not load the modules in your .bashrc (or .cshrc), but only in your <br>
slurm-job and your system does not transfer the environment with ssh.<br>
<br>
The recommended option for mpi version 2 (all modern mpis) is to set <br>
MPI_REMOTE to zero. The mpirun command will be issued on the original <br>
node, but the lapw1_mpi executables will run as given in .machines.<br>
<br>
This should solve your problem.<br>
<br>
Am 29.05.2021 um 08:39 schrieb leila mollabashi:<br>
> Dear all wien2k users,<br>
> Following the previous comment referring me to the admin, I contacted <br>
> the cluster admin. By the comment of the admin, I recompiled Wien2k <br>
> successfully using the cluster modules.<br>
>>Once the blacs problem has been fixed,<br>
> For example, is the following correct?<br>
> libmkl_blacs_openmpi_lp64.so => <br>
> /opt/exp_soft/local/generic/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so <br>
> (0x00002b21efe03000)<br>
>>the next step is to run lapw0 in<br>
> sequential and parallel mode.<br>
>>Add:<br>
> x lapw0 and check the case.output0 and case.scf0 files (copy them to<br>
> a different name) as well as the message from the queuing system. ...<br>
> The “x lapw0” and “mpirun -np 4 $WIENROOT/lapw0_mpi lapw0.def” are <br>
> interactively executed correctly.<br>
> The “x lapw0 -p” is also correctly executed using the following <br>
> “.machines” file:<br>
> lapw0:e0017:4<br>
>>The same thing could be made with lapw1<br>
> The “x lapw1” and “mpirun -np 4 $WIENROOT/lapw1_mpi lapw1.def” are also <br>
> correctly executed interactively with no problem. But “x lapw1 -p” stops <br>
> when I use the following “.machines” file:<br>
> 1:e0017:2<br>
> 1:e0017:2<br>
> bash: mpirun: command not found<br>
> The output files are gathered into <a href="https://urldefense.com/v3/__https://files.fm/u/7cssehdck__;!!Dq0X2DkFhyF93HkjWTBQKhk!GehhKM9_lavI3Z1GhfDhsFyx7zMc7VvOH3yKoeH7URNRlGfgGX4Q4IWmoSniXNxgBRiDKA$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://files.fm/u/7cssehdck__;!!Dq0X2DkFhyF93HkjWTBQKhk!GehhKM9_lavI3Z1GhfDhsFyx7zMc7VvOH3yKoeH7URNRlGfgGX4Q4IWmoSniXNxgBRiDKA$</a> <br>
> <<a href="https://urldefense.com/v3/__https://files.fm/u/7cssehdck__;!!Dq0X2DkFhyF93HkjWTBQKhk!GehhKM9_lavI3Z1GhfDhsFyx7zMc7VvOH3yKoeH7URNRlGfgGX4Q4IWmoSniXNxgBRiDKA$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://files.fm/u/7cssehdck__;!!Dq0X2DkFhyF93HkjWTBQKhk!GehhKM9_lavI3Z1GhfDhsFyx7zMc7VvOH3yKoeH7URNRlGfgGX4Q4IWmoSniXNxgBRiDKA$</a> >.<br>
> Would you, please, help me to fix the parallel problem too?<br>
> Sincerely yours,<br>
> Leila<br>
> <br>
> <br>
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-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
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</blockquote></div>