<div dir="auto">As before, command not found is a PATH problem, nothing to do with Wien2k.<div dir="auto"><br></div><div dir="auto">Why do you want many versions? One version can run many jobs in parallel.<br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody 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, Jun 19, 2021, 06:00 leila mollabashi <<a href="mailto:le.mollabashi@gmail.com">le.mollabashi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><p class="MsoNormal" style="line-height:12.65pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm 0cm 10pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-family:"Times New Roman",serif">Dear all WIEN2k users,</span></p>
<p class="MsoNormal" style="line-height:12.65pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm 0cm 10pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-family:"Times New Roman",serif">>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.</span></p>
<p class="MsoNormal" style="line-height:12.65pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm 0cm 10pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-family:"Times New Roman",serif">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 “<span style="color:rgb(31,73,125)">set mpijob=1</span>”
in submit.sh script. For example, with
the following .machines file:</span></p>
<p class="MsoNormal" style="line-height:12.65pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm 0cm 10pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-family:"Times New Roman",serif;color:rgb(31,73,125)">1:e2236</span></p>
<p class="MsoNormal" style="line-height:12.65pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm 0cm 10pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-family:"Times New Roman",serif;color:rgb(31,73,125)">1:e2236</span></p>
<p class="MsoNormal" style="line-height:12.65pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm 0cm 10pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-family:"Times New Roman",serif;color:rgb(31,73,125)">1:e2236</span></p>
<p class="MsoNormal" style="line-height:12.65pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm 0cm 10pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-family:"Times New Roman",serif;color:rgb(31,73,125)">1:e2236</span></p>
<p class="MsoNormal" style="line-height:12.65pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm 0cm 10pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-family:"Times New Roman",serif">the following error appeared:</span></p>
<p class="MsoNormal" style="line-height:12.65pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm 0cm 10pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-family:"Times New Roman",serif;color:rgb(192,80,77)">bash: lapw1: command not found</span></p>
<p class="MsoNormal" style="line-height:12.65pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm 0cm 10pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-family:"Times New Roman",serif">My question is whether I can use
two different installations of wien2k for performing two different calculations
at the same time?</span></p>
<p class="MsoNormal" style="line-height:12.65pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm 0cm 10pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-family:"Times New Roman",serif">Sincerely
yours,</span></p>
<pre style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm 0cm 0.0001pt;font-size:10pt;font-family:Consolas"><span style="font-size:11pt;font-family:"Times New Roman",serif">Leila</span></pre></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, May 29, 2021 at 7:07 PM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);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 $WIENROOT/lapw1_mpi lapw1.def” are also <br>
> correctly executed interactively with no problem. But “x lapw1 -p” stops <br>
> when I use the following “.machines” file:<br>
> 1:e0017:2<br>
> 1:e0017:2<br>
> bash: mpirun: command not found<br>
> The output files are gathered into <a href="https://urldefense.com/v3/__https://files.fm/u/7cssehdck__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8nspVq8pkQ$" rel="noreferrer noreferrer" target="_blank">https://files.fm/u/7cssehdck</a> <br>
> <<a href="https://urldefense.com/v3/__https://files.fm/u/7cssehdck__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8nspVq8pkQ$" rel="noreferrer noreferrer" target="_blank">https://files.fm/u/7cssehdck</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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