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<p>Keep in mind that with 12 total cores [1], you might see little
to no benefit from using mpi parallel with the computer (single
node) that you have.</p>
<p>You probably saw the siteconfig message:<br>
</p>
<p>Do you have MPI, ScaLAPACK, ELPA, or FFTW installed and intend to
run<br>
finegrained parallel?<br>
<br>
This is useful only for BIG cases (50 atoms and more / unit
cell)<br>
and your HARDWARE has <font color="#ff0000">at least 16 cores</font>
(or is a cluster with Infiniband)<br>
</p>
<p>There is also the posts in the mailing list archive about the
need for a Gb or Infiniband network for mpi parallel [2-4].<br>
</p>
<p>The "command not found" errors that you have are most likely
because mpirun does not load your .bashrc environment settings for
WIENROOT when ssh connects with a non-interactive shell login.
One solution might be to comment out the non-interative lines [5]
in your .bashrc, for example:<br>
</p>
<p># If not running interactively, don't do anything<br>
#case $- in<br>
# *i*) ;;<br>
# *) return;;<br>
#esac<br>
</p>
<p>However, changing the parallel_options file settings in your case
should be the better solution. The file should be located in your
WIENROOT directory.</p>
<p>Sorry, I had you set the values to those that are typically used
for a cluster supercomputer [6] that mpi parallel is used on.</p>
<p>For your PC system, I think you should adjust parallel_options in
a text editor (e.g., gedit) to:<br>
</p>
<p>if ( ! $?USE_REMOTE ) setenv USE_REMOTE 0<br>
if ( ! $?MPI_REMOTE ) setenv MPI_REMOTE 0<br>
</p>
<p>or you could select Configure Parallel Execution like you did
before [7] to have siteconfig set those by specifying:</p>
<p>Shared Memory Architecture? (y/N):y<br>
</p>
<p>From the output in your case.dayfile, it looks like your
.machines file is configured [8] for k-point parallel with two
cores. Probably it contains something like:</p>
1:localhost<br>
1:localhost<br>
granularity:1<br>
extrafine:1<br>
<p>To use mpi parallel, you need to change it [9]. An example of
.machines with four cores:</p>
<p>1:localhost:4<br>
granularity:1<br>
extrafine:1<br>
</p>
<p>If you want dstart and lapw0 to be parallel too in addition to
lapw1 and lapw2, then you need to adjust the .machines further
according to the WIEN2k usersguide.<br>
</p>
<p>You'll have to do your own testing for your system to see if
k-point or mpi parallel is faster [10]. Using OMP_NUM_THREAD
might also be more beneficial than mpi having so few nodes and
processors [11].<br>
</p>
[1]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18649.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18649.html</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13632.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13632.html</a><br>
[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09334.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09334.html</a><br>
[4]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17970.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17970.html</a><br>
[5]
<a class="moz-txt-link-freetext" href="https://unix.stackexchange.com/questions/257571/why-does-bashrc-check-whether-the-current-shell-is-interactive">https://unix.stackexchange.com/questions/257571/why-does-bashrc-check-whether-the-current-shell-is-interactive</a><br>
[6] <a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Supercomputer">https://en.wikipedia.org/wiki/Supercomputer</a><br>
[7]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html</a><br>
[8] <a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/faq/ecss_hliu_051012.pdf">http://www.wien2k.at/reg_user/faq/ecss_hliu_051012.pdf</a><br>
[9]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00985.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00985.html</a><br>
[10]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08702.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08702.html</a><br>
[11]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00992.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00992.html</a>
<p><br>
</p>
<div class="moz-cite-prefix">On 5/30/2019 12:42 PM, Indranil mal
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAMXVQEG3h5Rvi2iLPbckDHgCH9ivtnMWt2G2UCetNS+XDtmb1g@mail.gmail.com">
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<div>After following the references now getting the following
error <br>
</div>
<div>> stop error<br>
<br>
grep: *scf1*: No such file or directory<br>
cp: cannot stat '.in.tmp': No such file or directory<br>
FERMI - Error<br>
grep: *scf1*: No such file or directory<br>
InBi.scf1_1: No such file or directory.<br>
[1] + Done ( ( $remote $machine[$p]
"cd $PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw
${def}_$loop"; rm -f .lock_$lockfile[$p] ) >&
.stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw
.stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop
>> .time1_$loop; grep -v \% .temp1_$loop | perl -e
"print stderr " )<br>
[2] - Done ( ( $remote $machine[$p]
"cd $PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw
${def}_$loop"; rm -f .lock_$lockfile[$p] ) >&
.stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw
.stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop
>> .time1_$loop; grep -v \% .temp1_$loop | perl -e
"print stderr " )<br>
bash: fixerror_lapw: command not found<br>
bash: lapw1c: command not found<br>
bash: fixerror_lapw: command not found<br>
bash: lapw1c: command not found<br>
LAPW0 END<br>
LAPW0 END</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:CAMXVQEG3h5Rvi2iLPbckDHgCH9ivtnMWt2G2UCetNS+XDtmb1g@mail.gmail.com"></blockquote>
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