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<div class="moz-cite-prefix">Hello,<br>
<br>
Due to lack of information on what you are simulating and with
which settings I think you will find more useful to perform the
tests yourself where you vary the amount of CPUs used, that way
you can see the actual difference.<br>
<br>
<br>
Kind regards,<br>
<br>
Michael Sluydts<br>
<br>
shamik chakrabarti schreef op 4/04/2014 17:02:<br>
</div>
<blockquote
cite="mid:CAMqRRNYKzcBq_Avt=qL6Mh4iXS3DnA9Tq9YNv7K-aOLCBPxmyQ@mail.gmail.com"
type="cite">
<p dir="ltr">Dear Prof. Blaha Sir,</p>
<p dir="ltr"> To continue from your last suggestions we have
noticed the timing of a single iteration. It is 10 minutes for
16 atoms/unit cell calculation.<br>
Sir, do you think that this speed is ok considering our system
having 16 cpus?.. Yes of course for we have to go for
k-parallization.</p>
<p dir="ltr">Looking forwards to your comments and suggestion.</p>
<p dir="ltr">With regards,<br>
</p>
<div class="gmail_quote">On 3 Apr 2014 18:04, "shamik chakrabarti"
<<a moz-do-not-send="true" href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a>>
wrote:<br type="attribution">
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Dear wien2k users,
<div><br>
</div>
<div> We are working on a Li based silicate materials.
We are trying to do simultaneous optimization of lattice
parameters and atomic coordinates. For that we are using
"Option 6" in volume optimize program while edited
optimized.job to perform simultaneous force minimization.
The calculation was run smoothly up to 2 structures i.e,
case_abc_1.0 and case_abc_2.0. Then due to power failure
the calculation was remain stopped for several hours.. We
restarted the calculation by putting # to the two lines
corresponding to 1st and 2nd structure in
optimize.job...such that the calculation starts from the
structure case_abc_3.0....However, while running for 3rd
structure the following display came in "show dayfile"
option.</div>
<div><br>
</div>
<div>ERROR status in case_abc___3.0</div>
<div>mini 00000000004035D9 Unknown
Unknown Unknown</div>
<div>libc.so.6 000000349521ECDD Unknown
Unknown Unknown</div>
<div>mini 00000000004036E6 Unknown
Unknown Unknown</div>
<div>mini 0000000000412AA6 MAIN__
25 mini.f</div>
<div>mini 000000000040C6AB haupt_
593 haupt.f</div>
<div>mini 000000000041A39F wrtscf_
23 wrtscf.f</div>
<div>mini 0000000000451F5A Unknown
Unknown Unknown</div>
<div>mini 0000000000453C1E Unknown
Unknown Unknown</div>
<div>Image PC Routine
Line Source </div>
<div>forrtl: severe (64): input conversion error, unit -5,
file Internal Formatted Read</div>
<div>3.887u 0.013s 0:03.90 99.7%<span
style="white-space:pre-wrap"> </span>0+0k 0+11912io
0pf+0w</div>
<div>DSTART ENDS</div>
<div>3.879u 0.008s 0:03.88 99.7%<span
style="white-space:pre-wrap"> </span>0+0k 0+11904io
0pf+0w</div>
<div>DSTART ENDS</div>
<div>3.879u 0.011s 0:03.89 99.7%<span
style="white-space:pre-wrap"> </span>0+0k 0+11904io
0pf+0w</div>
<div>DSTART ENDS</div>
<div>clmextrapol_lapw has generated a new case.clmdn</div>
<div>0.196u 0.007s 0:00.20 95.0%<span
style="white-space:pre-wrap"> </span>0+0k 0+8032io
0pf+0w</div>
<div>3.888u 0.015s 0:03.90 99.7%<span
style="white-space:pre-wrap"> </span>0+0k 0+13528io
0pf+0w</div>
<div>DSTART ENDS</div>
<div>running dstart in single mode</div>
<div>clmextrapol_lapw has generated a new case.clmup</div>
<div>0.196u 0.010s 0:00.20 100.0%<span
style="white-space:pre-wrap"> </span>0+0k 0+8032io
0pf+0w</div>
<div>3.929u 0.020s 0:03.94 100.0%<span
style="white-space:pre-wrap"> </span>0+0k 0+13528io
0pf+0w</div>
<div>DSTART ENDS</div>
<div>running dstart in single mode</div>
<div>clmextrapol_lapw has generated a new case.clmsum</div>
<div>0.195u 0.004s 0:00.20 95.0%<span
style="white-space:pre-wrap"> </span>0+0k 0+8032io
0pf+0w</div>
<div>3.923u 0.017s 0:03.94 99.7%<span
style="white-space:pre-wrap"> </span>0+0k 0+13528io
0pf+0w</div>
<div>DSTART ENDS</div>
<div>running dstart in single mode</div>
<div>3.888u 0.003s 0:03.89 99.7%<span
style="white-space:pre-wrap"> </span>0+0k 0+11904io
0pf+0w</div>
<div>DSTART ENDS</div>
<div>3.895u 0.010s 0:03.91 99.7%<span
style="white-space:pre-wrap"> </span>0+0k 0+11904io
0pf+0w</div>
<div>DSTART ENDS</div>
<div>3.934u 0.010s 0:03.94 100.0%<span
style="white-space:pre-wrap"> </span>0+0k 0+11912io
0pf+0w</div>
<div>DSTART ENDS</div>
<div><br>
</div>
<div> <br clear="all">
<div>we are using wien2k 13.1</div>
<div><br>
</div>
<div>What could be the possible reasons for this
error?.any response in this regard will be fruitful for
us. Thanks in advance.</div>
<div><br>
</div>
<div>with regards,</div>
-- <br>
Shamik Chakrabarti<br>
Senior Research Fellow<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA
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