<div dir="ltr"><div>Dear Prof. Blaha,<br><br> Thank you so much for your kind response.I
would like to share my experience with others who may probably have the
same problem.<br><br> With the guidelines you mentioned I used the k-point palatalization (unfortunately fine grained did
not worked as you mentioned for more than a few CPUs) and I changed the ".machines" file to something like:<br><br><<<br> lapw0:localhost:2<br> 1:localhost<br> .<br> .<br> .<br> 1:localhost<br>
granularity:1<br>>><br><br> I set the number of hosts to the number proposed by testpara.<br><br>
I also set OMP_NUM_THREADS=1 to be sure that each process is running
in just one thread and have added the "-O3 -mfpmath=sse,387 -ffast-math"
to compiler options.Also using the OpenBLAS library.<br><br> with
this changes I managed to run each complete spin polarized cycle in
around 15minutes. but when I try to run scf in " -orb -p" option the
following errors appears:<br><br>(in dayfile)<br><pre>** LAPW2 crashed!<br>error: command /root/WIEN/lapw2para -up uplapw2.def failed<br></pre><br>(in STDOUT)<br><pre>At line 331 of
file sumpara.f (unit = 10, file = 'dimer.dmatup_1')
Fortran runtime error: Bad integer for item 0 in list input
>>>>>>>> 1
cp: cannot stat `.in.tmp': No such file or directory
> stop error</pre><br></div>I will be very grateful for guiding me bout my problem<br><pre></pre> <br>kindly regards<br><br>Hassan Jamnejad</div>