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<div class="moz-cite-prefix">Hello <br>
</div>
<div class="moz-cite-prefix"><br>
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<div class="moz-cite-prefix">1) and 2) PW writes the restart files
only when it terminates before convergence is reached either
because the max number of steps (and the max number may be
either the number of electronic steps during scf of number of
ionic steps during structural relaxation) or the the execution
time exceed max_seconds specified in input or because the user
has stopped the calculation creating a file in the outdir called
prefix.EXIT. <br>
</div>
<div class="moz-cite-prefix"><br>
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<div class="moz-cite-prefix">If restart_mode in &control is set
to "restart" pw will try to restart the relaxation from the last
POSITIONS which have been saved in the prefix.save directory
using the last saved charge density and wave functions. If it
finds the restart files it will use them also. This mechanism
works fine if positions, charge density and wave functions data
have been saved regularly, but if the calculation is going to be
stopped abruptly, for example by the job manager, there is no way
to prevent that the stop arrives when the program is writing these
data. The safer way to go when you are using a job manager is to
set the max_seconds variable to a number consistently lower than
the time allocated by the job manager, the difference between
these two times should be enough to allow to the program to pass
through one of the check_points at which, during execution, it
checks if the execution time has exceeded the max_seconds s or if
the user has created a prefix.EXIT file. To estimate how long
should be the difference between max_seconds and the scheduled
execution time check how long it takes to the program to make an
scf loop, this one will a very safe estimate, you could reduce
this time significantly and things should be working. <br>
</div>
<div class="moz-cite-prefix"><br>
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<div class="moz-cite-prefix"> <br>
</div>
<div class="moz-cite-prefix"><br>
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<div class="moz-cite-prefix">3) I don't understans what you want to
do. You create the prefix.EXIT file when you want to stop your
calculation and you want the calculation to finish smoothly saving
all restart information so that it can resatart from more or less
the same point when it was interrupted. It is completely senseless
to rename the output file as prefix.EXIT because it will make the
program to stop as soon as a check_point detects the file and the
file will be deleted. The only thing that you have to do when
restarting a calculation is <br>
</div>
<div class="moz-cite-prefix">
<ul>
<li> Specify restart_mode = 'restart' in the input.in file </li>
</ul>
<ul>
<li> take care that the information saved in output.out is not
rewritten by the new execution just use something as <tt>mpirun
pw.x < input.in >> output.out </tt>which appends
the new output to the old one or redirect the output to files
with different names </li>
</ul>
<p>4) outdir must be the same or if you want to use a different
one you have to create the new outdir befor restarting and copy
there all the data of the previous calculation i.e. the
prefix.save directory. <br>
</p>
<p><br>
</p>
<p>5) don't complicate things too much</p>
<p><br>
</p>
<p><br>
</p>
<p>Pietro <br>
</p>
<p><br>
</p>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 7/6/19 3:59 PM, Yeon, Jejoon wrote:<br>
</div>
<blockquote type="cite"
cite="mid:BN7PR10MB25316DC57F04487203AADDD3CFF40@BN7PR10MB2531.namprd10.prod.outlook.com">
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<p style="margin-top:0;margin-bottom:0">Hello </p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">I have very small amount
of experience using QE, so please excuse my beginner
question. <span style="font-size: 12pt;">I'm about to start
relaxation of big crystal structure, and I
</span><span style="font-size: 12pt;">wish to make my QE
relaxation jobs ready for restart. Here are my questions: </span></p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">1) According to
"restarting" section from manual, (<a
href="https://www.quantum-espresso.org/Doc/pw_user_guide/node20.html"
class="OWAAutoLink" id="LPlnk514318" previewremoved="true"
moz-do-not-send="true">https://www.quantum-espresso.org/Doc/pw_user_guide/node20.html</a>)
it seems that QE does not creates the dedicated restart file,
is this correct? </p>
<br>
<div>2) If I set up "<span style="font-size: 12pt;">max_seconds</span><span
style="font-size: 12pt;">" option as <span>604800 seconds (1
week), and request wall time to server 1 week, do my
calculation jobs are ready to restart after 1 week? (1
week is just example but our server cluster have maximum
some walltime limitation, and I don't think any of my
relaxation works will be finished within that time. )
Also, does this "max_seconds" option must be required to
restart? </span></span></div>
<div><span style="font-size: 12pt;"><span><br>
</span></span></div>
<div><span style="font-size: 12pt;"><span>3) When I execute QE
in the submit script, I use something similar as: </span></span></div>
<div>mpirun pw.x < input.in > output.out</div>
<div>In this case, if the relaxation job is killed due to wall
time limit (without setting max_seconds), can I just change
the name of the output.out to prefix.EXIT, (of course I set up
prefix in the input file) <span style="font-size: 12pt;">and
then include restart_mode = "restart" in the input file,
then submit a job for restart? </span></div>
<div><span style="font-size: 12pt;">I have old files which are
finished after reaching wall time limit without
"max_seconds" option, and I'm curious if I can use those
files to restart. </span></div>
<div><span style="font-size: 12pt;"><br>
</span></div>
<div><span style="font-size: 12pt;">4) I also use <span>outdir
option in the input file, does the outdir option should be
the same when restart? </span></span></div>
<div><br>
</div>
<div><span style="font-size: 12pt;">5) Are there any other
things or useful hints that I need to consider when
restart? </span></div>
<div><span style="font-size: 12pt;"><br>
</span></div>
<div><span style="font-size: 12pt;">Thank you </span></div>
<div><br>
</div>
</div>
<br>
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