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<p>For hf calculations, I recommend using WIEN2k 19.1. Refer to
what Prof. Tran wrote in the post at:</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18956.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18956.html</a><br>
</p>
<p>For the WARNING: VX .gt. +1.0, refer to what Prof. Blaha wrote in
the post at:<br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16782.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16782.html</a></p>
<p>Referring to the post at<br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18967.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18967.html</a><br>
</p>
<p>and the .machine file in your post below, the .machine you have
is set for lapw1/lapw2 as k-point parallel.</p>
<p>As a previous post [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10367.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10367.html</a>
] and the WIEN2k 19.1 usersguide [
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a> (section
"5.5 Running programs in parallel mode" starting on page 84) ]
show, the .machine file can be set to have lapw0 as mpi parallel
but mpi has to be installed.<br>
</p>
<p>The user and wallclock are timings of the scripts [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04397.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04397.html</a>
]. For example, in your post below, the following is for the
lawp1para_lapw script:</p>
<p>running LAPW1 in parallel mode (using .machines)<br>
4 number_of_parallel_jobs<br>
localhost(8) <font color="#ff6600">8.5u</font> 0.2s <font
color="#009900">0:10.24</font> 85.9% 0+0k 200+48832io 1pf+0w<br>
localhost(7) <font color="#ff6600">8.3u</font> 0.2s <font
color="#009900">0:10.09</font> 85.7% 0+0k 0+42288io 0pf+0w<br>
localhost(7) <font color="#ff6600">8.3u</font> 0.2s <font
color="#009900">0:09.65</font> 89.2% 0+0k 0+42896io 0pf+0w<br>
localhost(7) <font color="#ff6600">8.4u</font> 0.2s <font
color="#009900">0:10.73</font> 81.2% 0+0k 0+42472io 0pf+0w<br>
Summary of lapw1para:<br>
localhost k=29 <font color="#ff6600">user=33.5</font>
<font color="#009900">wallclock=40.71</font></p>
<p>The u should be the User and I believe the wallclock is the Real
from the Linux time command [
<a class="moz-txt-link-freetext" href="https://stackoverflow.com/questions/556405/what-do-real-user-and-sys-mean-in-the-output-of-time1">https://stackoverflow.com/questions/556405/what-do-real-user-and-sys-mean-in-the-output-of-time1</a>
].</p>
<p>The user and wallclock are the summed time from each of the
parallel processes:<br>
</p>
<p><font color="#cc6600">8.5 + 8.3 + 8.3 + 8.4 = 33.5</font><br>
</p>
<p><font color="#009900"><font color="#009900">0:10.24</font> + </font><font
color="#009900"><font color="#009900"><font color="#009900">0:10.09
</font>+</font></font><font color="#009900"><font
color="#009900"><font color="#009900"> </font></font></font><font
color="#009900">0:09.65 +</font><font color="#009900"><font
color="#009900"> 0:10.73</font> = 40.71<br>
</font></p>
<p><br>
</p>
<div class="moz-cite-prefix">On 8/25/2019 2:08 AM, Peeyush kumar
kamlesh wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CA+o1xQdug2iVRLY8TEUG3GWS+72NL0t7_JXVvKnFvVmZ9SHYzA@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div class="gmail_attr">Dear Sir,</div>
<div class="gmail_attr">Greetings!</div>
<div class="gmail_attr">I am using <b>wien2k_18 with i3
processor (4 cores) Laptop</b> and calculating electronic
properties using <b>hf potential in parallel mode with non
reduced k mash</b> of 550 k points. I got following dayfile
for cycle 1 of this calculation:</div>
<div class="gmail_attr">----------------------------------------------------------------------------------------------------------</div>
<pre>cycle 1 (Sat Aug 24 23:03:32 IST 2019) (40/99 to go)
> lapw0 -grr -p (23:03:32) starting parallel lapw0 at Sat Aug 24 23:03:32 IST 2019
-------- .machine0 : processors
<b>running lapw0 in single mode</b>
9.8u 0.0s 0:10.11 98.4% 0+0k 3560+2824io 7pf+0w
> lapw0 -p (23:03:42) starting parallel lapw0 at Sat Aug 24 23:03:42 IST 2019
-------- .machine0 : processors
<b>running lapw0 in single mode</b>
<b>:WARNING: VX .gt. +1.0 6464.92409732206 13.9828285722624 </b>
6.0u 0.0s 0:06.08 99.8% 0+0k 0+824io 0pf+0w
> lapw1 -p -c (23:03:48) starting parallel lapw1 at Sat Aug 24 23:03:48 IST 2019
-> starting parallel LAPW1 jobs at Sat Aug 24 23:03:48 IST 2019
running LAPW1 in parallel mode (using .machines)
4 number_of_parallel_jobs
localhost(8) 8.5u 0.2s 0:10.24 85.9% 0+0k 200+48832io 1pf+0w
localhost(7) 8.3u 0.2s 0:10.09 85.7% 0+0k 0+42288io 0pf+0w
localhost(7) 8.3u 0.2s 0:09.65 89.2% 0+0k 0+42896io 0pf+0w
localhost(7) 8.4u 0.2s 0:10.73 81.2% 0+0k 0+42472io 0pf+0w
<b>Summary of lapw1para:
localhost k=29 user=33.5 wallclock=40.71</b>
34.1u 1.2s 0:12.48 283.3% 0+0k 216+177112io 2pf+0w
> lapw2 -fermi -c (23:04:02) 0.1u 0.0s 0:00.10 100.0% 0+0k 0+2440io 0pf+0w
> lapw2 -p -c (23:04:02) running LAPW2 in parallel mode
localhost 0.7u 0.0s 0:00.87 96.5% 0+0k 0+824io 0pf+0w
localhost 0.7u 0.0s 0:00.86 90.6% 0+0k 0+720io 0pf+0w
localhost 0.7u 0.0s 0:00.85 90.5% 0+0k 0+720io 0pf+0w
localhost 0.6u 0.0s 0:00.74 93.2% 0+0k 0+720io 0pf+0w
<b>Summary of lapw2para:</b>
<b>localhost user=2.7 wallclock=3.32</b>
3.1u 0.4s 0:02.56 141.4% 0+0k 232+6488io 1pf+0w
> lcore (23:04:04) 0.0u 0.0s 0:00.06 66.6% 0+0k 216+1808io 1pf+0w
> hf -mode1 -p -c (23:04:05) running HF in parallel mode
localhost 11519.0u 48.3s 3:21:07.82 95.8% 0+0k 1104+3392io 7pf+0w
localhost 10668.4u 45.8s 3:06:41.43 95.6% 0+0k 200+3016io 1pf+0w
localhost 10693.2u 48.1s 3:06:53.42 95.7% 0+0k 8+3040io 0pf+0w
localhost 10782.2u 55.1s 3:08:35.84 95.7% 0+0k 8+3032io 0pf+0w
<b>Summary of hfpara:</b>
<b>localhost user=43662.8 wallclock=761</b>
43663.3u 197.6s 3:21:09.62 363.4% 0+0k 3224+24968io 16pf+0w
> lapw2 -hf -p -c (02:25:14) running LAPW2 in parallel mode
localhost 0.6u 0.0s 0:00.74 97.2% 0+0k 0+824io 0pf+0w
localhost 0.6u 0.0s 0:00.68 97.0% 0+0k 0+720io 0pf+0w
localhost 0.6u 0.0s 0:00.65 95.3% 0+0k 0+720io 0pf+0w
localhost 0.5u 0.0s 0:00.63 88.8% 0+0k 0+720io 0pf+0w
<b>Summary of lapw2para:
localhost user=2.3 wallclock=2.7</b>
2.7u 0.3s 0:02.38 128.1% 0+0k 0+4320io 0pf+0w
> lcore (02:25:17) 0.0u 0.0s 0:00.04 75.0% 0+0k 0+1808io 0pf+0w
> mixer (02:25:17) 0.0u 0.0s 0:00.15 40.0% 0+0k 3640+1672io 13pf+0w
:ENERGY convergence: 0 0.0001 .1745377450000000
:CHARGE convergence: 0 0.0000 .1056782 </pre>
<div class="gmail_attr">ec cc and fc_conv 0 1 1 </div>
<div class="gmail_attr">---------------------------------------------------------------------------------------------------------</div>
<div class="gmail_attr"><br>
</div>
<div class="gmail_attr"><b>I have following queries:</b></div>
<div class="gmail_attr"><br>
</div>
<div class="gmail_attr"><u><b>1.</b> As we can see that a
warning <b>(WARNING: VX .gt. +1.0 6464.92409732206
13.9828285722624) </b>is appear here, which increase in
every next cycle. I want to know why do this appear here?
And what is its effect on our results?</u></div>
<div class="gmail_attr"><u><b>2.</b> Also we can see that <b>lapw0
starts in single mode</b>, while I used following .machine
file for parallel execution:</u></div>
<div class="gmail_attr">---------------------------------------------------------------------------------------------------------</div>
<div class="gmail_attr"># .machines is the control file for
parallel execution. Add lines like</div>
<div class="gmail_attr">#<br>
# speed:machine_name<br>
# <br>
# for each machine specifying there relative speed. For mpi
parallelization use<br>
#<br>
# speed:machine_name:1 machine_name:1<br>
# lapw0:machine_name:1 machine_name:1<br>
#<br>
# further options are:<br>
#<br>
# granularity:number (for loadbalancing on irregularly used
machines)<br>
# residue:machine_name (on shared memory machines)<br>
# extrafine (to distribute the remaining k-points
one after the other)<br>
#<br>
# granularity sets the number of files that will be
approximately<br>
# be generated by each processor; this is used for
load-balancing.<br>
# On very homogeneous systems set number to 1<br>
# if after distributing the k-points to the various machines
residual<br>
# k-points are left, they will be distributed to the
residual-machine_name. <br>
# <br>
100:localhost<br>
100:localhost<br>
100:localhost<br>
100:localhost<br>
granularity:1<br>
extrafine:1<br>
</div>
<div class="gmail_attr">---------------------------------------------------------------------------------------------------------</div>
<div class="gmail_attr"><b>3.</b> Is there any problem in
editing .machine file for parallel calculation, so that lapw0
could start in parallel mode? Or is any other best suitable
method available for editing .machine file for parallel
calculations? </div>
<div class="gmail_attr"><b>4.</b> I got following summaries in
dayfile:</div>
<div class="gmail_attr"><b>Summary of lapw1para:</b></div>
<pre><b> localhost k=29 user=33.5 wallclock=40.71</b></pre>
<pre><b>Summary of lapw2para:</b>
<b>localhost user=2.7 wallclock=3.32</b></pre>
<pre> <b>Summary of hfpara:</b>
<b>localhost user=43662.8 wallclock=76</b></pre>
<pre><b>Summary of lapw2para:
localhost user=2.3 wallclock=2.7</b></pre>
<pre>What is meaning of "user" and "wallclock" here, as it also changes in each summary?</pre>
<div class="gmail_attr"><br>
</div>
<div class="gmail_attr">Best Regards</div>
<div class="gmail_attr">Peeyush Kumar Kamlesh</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:CA+o1xQdug2iVRLY8TEUG3GWS+72NL0t7_JXVvKnFvVmZ9SHYzA@mail.gmail.com"></blockquote>
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