<html><head></head><body><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></body></html>