<div dir="auto">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.<div dir="auto"><br></div><div dir="auto">I suggest you read</div><div dir="auto"><a href="http://www.linfo.org/path_env_var.html#:~:text=PATH%20is%20an%20environmental%20variable,commands%20issued%20by%20a%20user" target="_blank" rel="noreferrer">http://www.linfo.org/path_env_var.html#:~:text=PATH%20is%20an%20environmental%20variable,commands%20issued%20by%20a%20user</a>.</div><div dir="auto"><a href="https://www.javatpoint.com/linux-export-command">https://www.javatpoint.com/linux-export-command</a></div><div dir="auto"><a href="https://www.javatpoint.com/linux-tutorial">https://www.javatpoint.com/linux-tutorial</a></div><div dir="auto"><br></div><div dir="auto">Reading is the best way to solve your problems. When you understand more you will be able to fix things.<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" rel="noreferrer noreferrer" target="_blank">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, May 29, 2021, 01:40 leila mollabashi <<a href="mailto:le.mollabashi@gmail.com" rel="noreferrer noreferrer" target="_blank">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"><div dir="ltr"><span><font color="#000000">Dear all wien2k users,<br><div>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. <br></div><div>>Once the blacs problem has been fixed,</div><div>For example, is the following correct?</div><div>libmkl_blacs_openmpi_lp64.so => /opt/exp_soft/local/generic/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so (0x00002b21efe03000)</div><div><div>>the next step is to run lapw0 in</div>sequential and parallel mode.</div><div>>Add:</div></font></span><div><span><font color="#000000">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. ...</font></span></div><div><span><font color="#000000"><div>The “x lapw0” and “mpirun -np 4 $WIENROOT/lapw0_mpi lapw0.def” are interactively executed correctly.<br>The “x lapw0 -p” is also correctly executed using the following “.machines” file:<br>lapw0:e0017:4<br></div><div>>The same thing could be made with lapw1</div><div>The “x lapw1” and “mpirun -np 4 $WIENROOT/lapw1_mpi lapw1.def” are also correctly executed interactively with no problem. But “x lapw1 -p” stops when I use the following “.machines” file:<br>1:e0017:2<br>1:e0017:2<br></div></font></span><div><span><font color="#000000">bash: mpirun: command not found<br>The output files are gathered into <a href="https://urldefense.com/v3/__https://files.fm/u/7cssehdck__;!!Dq0X2DkFhyF93HkjWTBQKhk!DY9I6JWTfzchGcD3bwfOzQXYKhnMtGZVk9gW78R6bqSdK8w4fbV3r2XU2DLPFp8mZk2E7g$" rel="noreferrer noreferrer noreferrer" target="_blank">https://files.fm/u/7cssehdck</a>.  <br>Would you, please, help me to fix the parallel problem too?<br></font></span></div><div><font color="#000000">Sincerely yours,</font></div><div><font color="#000000">Leila</font></div></div></div><div style="outline:none;padding:10px 0px;width:22px;margin:2px 0px 0px"><br></div></div>
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