<html>
<head>
<meta content="text/html; charset=windows-1252"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">I'm doubtful that anyone can help with
the information that you have provided.<br>
<br>
I assume those scripts like qsub168h_1c are calling your
optimize.job file. If I remember correctly, the default
optimize.job is generated from a template for a serial
calculation. The first thing to check would likely be: did you
add the -p switch to the run[sp]_lapw statement in the
optimize.job file that you are using for the calculation?<br>
<br>
On 2/27/2017 11:08 AM, shaymlal dayananda wrote:<br>
</div>
<blockquote
cite="mid:1054411847.1861093.1488218899395@mail.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff; font-family:times
new roman, new york, times, serif;font-size:16px">
<div id="yui_3_16_0_1_1488216542249_13240">Dear developers</div>
<div id="yui_3_16_0_1_1488216542249_13143"><br>
</div>
<div id="yui_3_16_0_1_1488216542249_13144" dir="ltr">I am using
WIEN2k module which I am using is in a supercomputer located
elseware and I remotely use it. I don't have a way to create
my own machine files, instead I use prepared machine files by
them. They have linked those scripts to my interface with
different options. (such as 8core_168hrs, 16cores_168hrs,
8core_ 8hrs...etc) Then I select most suitable one to run my
case.</div>
<div dir="ltr" id="yui_3_16_0_1_1488216542249_13403"><br>
</div>
<div dir="ltr" id="yui_3_16_0_1_1488216542249_13404">Now I was
doing a volume optimization of my case with spin and spin
polarization added. Since the calculation is quite big with my
complex structure, I selected 32core_168 hrs machine file with
2048Mb memory. But my supercomputer supporter contacted me and
told that even though I have requested 32 cores, that job is
running only with a single core. What exactly he has written
me is copied below. But I am not sure this. When I read
roughly (I have only very little knowledge on this software
installing side) the user guide what I understood is it is
possible to run parallel with some MPI libraries. But I
wanted to get this clarified from you. <br>
</div>
<div dir="ltr" id="yui_3_16_0_1_1488216542249_13606"><br>
</div>
<div dir="ltr" id="yui_3_16_0_1_1488216542249_13650">What he has
said is ..</div>
<div dir="ltr" id="yui_3_16_0_1_1488216542249_13654"><br>
</div>
<div dir="ltr" id="yui_3_16_0_1_1488216542249_13701"><font
id="yui_3_16_0_1_1488216542249_13688"
face="Calibri,Arial,Helvetica,sans-serif" color="black"
size="3"><span
style="font-size:12pt;background-color:white;" dir="ltr"
id="yui_3_16_0_1_1488216542249_13689"><font
id="yui_3_16_0_1_1488216542249_13690"
face="Geneva,Helvetica,Arial,sans-serif" size="1"><span
style="font-size:12px;"
id="yui_3_16_0_1_1488216542249_13691">I noticed that
for the job you are running now you requested 32 cores
but the executable is serial and is running on one
core. With that said, for the schedule those requested
resources count and can bring down the priority for
your jobs because it is like
you are using the whole 32 cores but for your
computation you are just using one core. I checked the
executable of wien2k, I find out that there are some
of them parallel and others are serial. The parallel
programs are those with 'mpi' in their name like (<font
id="yui_3_16_0_1_1488216542249_13692" color="blue"><b
id="yui_3_16_0_1_1488216542249_13693">dstart_mpi
hfc_mpi hf_mpi lapw0_mpi lapw1c_mpi lapw1_mpi
lapw2c_mpi lapw2_mpi lapwso_mpi nmrc_mpi
nmr_mpi</b></font>). So the others are serial. If
you pick one of the programs mentioned above (with mpi
in their name), you can use one of the scripts (<font
id="yui_3_16_0_1_1488216542249_13694" color="blue"><b
id="yui_3_16_0_1_1488216542249_13695">qsub48h_8c,
qsub4h_8c, qsub72h_16c, qsub168h_8c, qsub168h_32c,</b></font><font
id="yui_3_16_0_1_1488216542249_13696" color="blue"><b
id="yui_3_16_0_1_1488216542249_13697"><br
id="yui_3_16_0_1_1488216542249_13698">
qsub168h_64c, qsub8h_8c</b></font>). Otherwise, if
you pick another program (different from the previous
ones), in this case, your program is serial and to run
it, you can use the new script I just created (<font
id="yui_3_16_0_1_1488216542249_13699" color="red"><b
id="yui_3_16_0_1_1488216542249_13700">qsub168h_1c</b></font>).
It should
appear already in your interface.</span></font></span></font></div>
<div dir="ltr" id="yui_3_16_0_1_1488216542249_13734"><font
id="yui_3_16_0_1_1488216542249_13688"
face="Calibri,Arial,Helvetica,sans-serif" color="black"
size="3"><span
style="font-size:12pt;background-color:white;" dir="ltr"
id="yui_3_16_0_1_1488216542249_13689"><font
id="yui_3_16_0_1_1488216542249_13690"
face="Geneva,Helvetica,Arial,sans-serif" size="1"><span
style="font-size:12px;"
id="yui_3_16_0_1_1488216542249_13691"><br>
</span></font></span></font></div>
<div dir="ltr" id="yui_3_16_0_1_1488216542249_13735"><font
id="yui_3_16_0_1_1488216542249_13688"
face="Calibri,Arial,Helvetica,sans-serif" color="black"
size="3"><span
style="font-size:12pt;background-color:white;" dir="ltr"
id="yui_3_16_0_1_1488216542249_13689"><font
id="yui_3_16_0_1_1488216542249_13690"
face="Geneva,Helvetica,Arial,sans-serif" size="1"><span
style="font-size:12px;"
id="yui_3_16_0_1_1488216542249_13691">Thank you for
your time<br>
</span></font></span></font></div>
<div dir="ltr"><font id="yui_3_16_0_1_1488216542249_13688"
face="Calibri,Arial,Helvetica,sans-serif" color="black"
size="3"><span
style="font-size:12pt;background-color:white;" dir="ltr"
id="yui_3_16_0_1_1488216542249_13689"><font
id="yui_3_16_0_1_1488216542249_13690"
face="Geneva,Helvetica,Arial,sans-serif" size="1"><span
style="font-size:12px;"
id="yui_3_16_0_1_1488216542249_13691"><br>
</span></font></span></font></div>
<div dir="ltr" id="yui_3_16_0_1_1488216542249_13754"><font
id="yui_3_16_0_1_1488216542249_13688"
face="Calibri,Arial,Helvetica,sans-serif" color="black"
size="3"><span
style="font-size:12pt;background-color:white;" dir="ltr"
id="yui_3_16_0_1_1488216542249_13689"><font
id="yui_3_16_0_1_1488216542249_13690"
face="Geneva,Helvetica,Arial,sans-serif" size="1"><span
style="font-size:12px;"
id="yui_3_16_0_1_1488216542249_13691">Chami<br>
</span></font></span></font></div>
</div>
</blockquote>
</body>
</html>