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Thu Jan 31 20:04:40 CET 2013
I appreciate if you can clarify this issue.
Thanks,
Jianxin
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<div>Gavin, </div>
<div><br>
</div>
<div>I'm quite sure I ran both versions with "runsp_lapw" with a =
case.in1c file.</div>
<div>Your simple grep does not necessarily indicate version 11.1 does not a=
utomatically run "complex".</div>
<div>Do you want me send you a case with *.in1c so that you can test on you=
r machine? </div>
<div><br>
</div>
<div>It is surprising that "runsp_lapw" now becomes so messy in v=
ersion 12.1 </div>
<div><br>
</div>
<div>Thanks, </div>
<div><br>
</div>
<div>Jianxin</div>
<div><span class=3D"Apple-style-span" style=3D"font-family: Helvetica; font=
-size: medium; ">
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<div style=3D"font-family:Calibri; font-size:11pt; text-align:left; color:b=
lack; BORDER-BOTTOM: medium none; BORDER-LEFT: medium none; PADDING-BOTTOM:=
0in; PADDING-LEFT: 0in; PADDING-RIGHT: 0in; BORDER-TOP: #b5c4df 1pt solid;=
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<span style=3D"font-weight:bold">From: </span>Gavin Abo <<a href=3D"mail=
to:gsabo at crimson.ua.edu">gsabo at crimson.ua.edu</a>><br>
<span style=3D"font-weight:bold">Reply-To: </span>A Mailing list for WIEN2k=
users <<a href=3D"mailto:wien at zeus.theochem.tuwien.ac.at">wien at zeus.the=
ochem.tuwien.ac.at</a>><br>
<span style=3D"font-weight:bold">Date: </span>Mon, 11 Feb 2013 15:23:08 -07=
00<br>
<span style=3D"font-weight:bold">To: </span>A Mailing list for WIEN2k users=
<<a href=3D"mailto:wien at zeus.theochem.tuwien.ac.at">wien at zeus.theochem.=
tuwien.ac.at</a>><br>
<span style=3D"font-weight:bold">Subject: </span>Re: [Wien] Questions regar=
ding xspec and optic<br>
</div>
<div><br>
</div>
<blockquote id=3D"MAC_OUTLOOK_ATTRIBUTION_BLOCKQUOTE" style=3D"BORDER-LEFT:=
#b5c4df 5 solid; PADDING:0 0 0 5; MARGIN:0 0 0 5;">
<div>
<div text=3D"#000000" bgcolor=3D"#FFFFFF">
<div class=3D"moz-cite-prefix">run_lapw and runsp_lapw are different script=
files. Are both your runs with "runsp_lapw" with a case.in=
1c file?<br>
<br>
When you grep the script file, do you also see the following differences?&n=
bsp; Notice that there is no "set complex" in 11.1, so that it is=
always "normal" unless you manually change it in the script file=
.<br>
<br>
Wien2k 11.1<br>
<br>
<a class=3D"moz-txt-link-abbreviated" href=3D"mailto:username at computername:=
~/WIEN2k11.1$">username at computername:~/WIEN2k11.1$</a> grep complex runsp_l=
apw<br>
unset complex #set -> complex calcu=
lation<br>
<br>
Wien2k 12.1<br>
<br>
<a class=3D"moz-txt-link-abbreviated" href=3D"mailto:username at computername:=
~/WIEN2k12.1$">username at computername:~/WIEN2k12.1$</a> grep complex runsp_l=
apw<br>
set complex<br>
set complex2<br>
#unset complex #set -> complex calc=
ulation<br>
set complex2 =3D c<br>
#---> complex<br>
set complex =3D c<br>
set complex2 =3D c<br>
testinput $file.in1$complex error_input<br>
if (! -e $file.in1${complex}_orig ) cp $file.in1${comple=
x} $file.in1${complex}_orig<br>
if($status =3D=3D 0 ) cp $file.in1${complex}new $file.in=
1${complex}<br>
if ( -e $file.in1${complex}_orig ) mv $file.in1${complex=
}_orig $file.in1${complex}<br>
if($status =3D=3D 0 ) cp $file.in1${complex}new $file.in=
1${complex}<br>
testinput $file.in2$complex2 error_input<br>
testinput $file.indm$complex2 error_input<br>
testinput $file.in1${complex}s lcore<br>
testinput $file.in2${complex2}s error_input<br>
testinput $file.in2$complex2 error_input<br>
<br>
On 2/11/2013 2:53 PM, Zhu, Jianxin wrote:<br>
</div>
<blockquote cite=3D"mid:1A9F0F275F0DE54BA1FBF55D068937C72D562E48 at ECS-EXG-P-=
MB05.win.lanl.gov" type=3D"cite">
<div>
<div>
<div>Hi Gavin, </div>
<div><br>
</div>
<div>>In your step 4, you are using runsp_lapw for a "complex"=
calculation. If you look at the script "runsp_lapw" in 11.=
1, you should find that it always runs as a "normal" calculation =
unless you "manually" change it so >that it runs as a "co=
mplex" calculation.
An improvement was made in 12.1, so that the script "automatically&qu=
ot; runs as a "complex" calculation when it detects the case.in1c=
file.</div>
</div>
</div>
<div><br>
</div>
<div>I recall I did a quick test with both version 11.1 and version 12.1 wh=
en the latter was available. Here is the log</div>
<div><br>
</div>
<div>Version 12. 1</div>
<div><br>
</div>
<div>
<div>Wed Jul 11 14:37:36 MST 2012> (x) lapw0 -p</div>
<div>Wed Jul 11 14:37:45 MST 2012> (x) lapw1 -up -p -c</div>
<div>Wed Jul 11 14:38:22 MST 2012> (x) lapw1 -dn -p -c</div>
<div>Wed Jul 11 14:39:00 MST 2012> (x) lapw2 -up -p -c</div>
<div>Wed Jul 11 14:39:04 MST 2012> (x) sumpara -up -d</div>
<div>Wed Jul 11 14:39:04 MST 2012> (x) lapw2 -dn -p -c</div>
<div>Wed Jul 11 14:39:08 MST 2012> (x) sumpara -dn -d</div>
<div>Wed Jul 11 14:39:09 MST 2012> (x) lcore -up</div>
<div>Wed Jul 11 14:39:09 MST 2012> (x) lcore -dn</div>
<div>Wed Jul 11 14:39:09 MST 2012> (x) mixer</div>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Version 11.1</div>
<div><br>
</div>
<div>
<div>Wed Jul 11 14:41:22 MST 2012> (x) lapw0 -p</div>
<div>Wed Jul 11 14:41:31 MST 2012> (x) lapw1 -c -up -p</div>
<div>Wed Jul 11 14:42:10 MST 2012> (x) lapw1 -c -dn -p</div>
<div>Wed Jul 11 14:42:49 MST 2012> (x) lapw2 -c -up -p</div>
<div>Wed Jul 11 14:42:57 MST 2012> (x) sumpara -up -d</div>
<div>Wed Jul 11 14:42:57 MST 2012> (x) lapw2 -c -dn -p</div>
<div>Wed Jul 11 14:43:05 MST 2012> (x) sumpara -dn -d</div>
<div>Wed Jul 11 14:43:06 MST 2012> (x) lcore -up</div>
<div>Wed Jul 11 14:43:06 MST 2012> (x) lcore -dn</div>
<div>Wed Jul 11 14:43:07 MST 2012> (x) mixer</div>
</div>
<div><br>
</div>
<div>From the log, it seems to me "runsp_lapw" in the version 11.=
1 was doing the same as that in the version 12.1. [On the other hand, with =
"so" option, if we "run_lapw", lapw2 will run "com=
plex" automatically.]</div>
<div>I appreciate if you can clarify this issue. </div>
<div><br>
</div>
<div><br>
</div>
<div>Thanks, </div>
<div><br>
</div>
<div>Jianxin</div>
<div><br>
</div>
</blockquote>
<br>
</div>
</div>
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