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<p><font face="Times New Roman">I don't know for sure, but it might
be that the /localscratch permission denied errors make the </font><font
face="Times New Roman"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_14123"></span><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">parallel
calculations broken.</span></font></p>
<p><font face="Times New Roman"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">To fix
that, the cluster administer would probably have to give you
file permission to use /localscratch or /localscratch would
have to be changed to a directory that you have access to. I
believe the /localscratch can be changed by running
./siteconfig and selecting "T Temp Path" in the menu.
However, it seems that the cluster administrator would have to
do that. Since, if you were able to do that, it seems
potentially possible for you to upgrade/install the latest
WIEN2k version (18.2) to have the +U (orb) serial to parallel
fix [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17587.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17587.html</a>
]. While waiting more than two months for a cluster </span></font><font
face="Times New Roman"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846"><font
face="Times New Roman"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">administrator</span></font>
as you say, it maybe that you can only do serial calculations
on the cluster.</span></font></p>
<p><font face="Times New Roman"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">If
your still using the job script (job1) in the post<br>
</span></font></p>
<p><font face="Times New Roman"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17586.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17586.html</a><br>
</span></font></p>
<p><font face="Times New Roman"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">that
appears to be trying to use mpi for lapw0 and k-point parallel
for lapw1/2. The dayfile in that post has "running lapw0 in
single mode" indicated that mpi lapw0 is not available or not
working such that it reverted to using its serial calculation
mode. That same dayfile appears to be from perhaps multiple
continuation attempts with the -NI switch (or a save_lapw between
"runsp_lapw -p" and "runsp_lapw -p -orb") as I see only "lapw0
-p" followed by "orb -up -p". Thus, it seems to have lost possibly
helpful and important previous scf cycle output that came
before it.</span></font></p>
<p><font face="Times New Roman"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">For
example, for a single mode lapw0 and k-point parallel lapw1/2
using only the two commands [1]:</span></font></p>
<font face="Times New Roman"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">init_lapw
-b -sp (with only case.struct, case.indm, and case.inorb files
in the case folder)</span></font><br>
<font face="Times New Roman"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">runsp_lapw
-p -orb</span></font>
<p><font face="Times New Roman"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">A
typical case.dayfile for that shows an entire scf cycle (lapw0,
lapw1, lapw2, etc.) before it does "orb -up -p":</span></font></p>
<p><font face="Times New Roman"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">Calculating
Utest in /home/username/wiendata/Utest<br>
on computername with PID 19009<br>
using WIEN2k_17.1 (Release 30/6/2017) in /home/username/WIEN2k<br>
<br>
<br>
start (Tue Aug 7 22:52:41 MDT 2018) with lapw0 (40/99
to go)<br>
<br>
cycle 1 (Tue Aug 7 22:52:41 MDT 2018) (40/99 to
go)<br>
<br>
> lapw0 -p (22:52:41) starting parallel lapw0 at Tue
Aug 7 22:52:41 MDT 2018<br>
-------- .machine0 : processors<br>
running lapw0 in single mode<br>
40.9u 0.2s 0:41.77 98.7% 0+0k 7728+2760io 25pf+0w<br>
> lapw1 -up -p -orb (22:53:23) starting parallel
lapw1 at Tue Aug 7 22:53:23 MDT 2018<br>
-> starting parallel LAPW1 jobs at Tue Aug 7 22:53:23 MDT
2018<br>
running LAPW1 in parallel mode (using .machines)<br>
2 number_of_parallel_jobs<br>
localhost(24) 233.0u 3.7s 3:58.10 99.4% 0+0k 9792+82832io
40pf+0w<br>
localhost(23) 220.7u 3.5s 3:45.06 99.6% 0+0k 0+77400io
0pf+0w<br>
Summary of lapw1para:<br>
localhost k=47 user=453.7 wallclock=463.16<br>
454.2u 7.4s 3:59.43 192.8% 0+0k 10048+160632io 43pf+0w<br>
> lapw1 -dn -p -orb (22:57:22) starting parallel
lapw1 at Tue Aug 7 22:57:22 MDT 2018<br>
-> starting parallel LAPW1 jobs at Tue Aug 7 22:57:22 MDT
2018<br>
running LAPW1 in parallel mode (using .machines.help)<br>
2 number_of_parallel_jobs<br>
localhost(24) 233.3u 3.4s 3:57.62 99.6% 0+0k 0+83072io
0pf+0w<br>
localhost(23) 221.3u 3.3s 3:45.34 99.6% 0+0k 0+77528io
0pf+0w<br>
Summary of lapw1para:<br>
localhost k=47 user=454.6 wallclock=462.96<br>
455.0u 6.9s 3:58.84 193.4% 0+0k 0+160976io 0pf+0w<br>
> lapw2 -up -p -orb (23:01:21) running LAPW2 in
parallel mode<br>
localhost 69.5u 0.8s 1:10.72 99.5% 0+0k 0+1408io 0pf+0w<br>
localhost 69.1u 0.7s 1:10.08 99.6% 0+0k 1376+1312io
4pf+0w<br>
Summary of lapw2para:<br>
localhost user=138.6 wallclock=140.8<br>
139.5u 1.6s 1:12.99 193.4% 0+0k 5952+6176io 19pf+0w<br>
> lapw2 -dn -p -orb (23:02:34) running LAPW2 in
parallel mode<br>
localhost 59.4u 0.8s 1:00.56 99.6% 0+0k 0+1408io 0pf+0w<br>
localhost 59.6u 0.7s 1:00.54 99.7% 0+0k 0+1312io 0pf+0w<br>
Summary of lapw2para:<br>
localhost user=119 wallclock=121.1<br>
120.0u 1.6s 1:02.75 193.8% 0+0k 0+6160io 0pf+0w<br>
> lcore -up (23:03:37) 0.0u 0.0s 0:00.13 61.5% 0+0k
1688+552io 6pf+0w<br>
> lcore -dn (23:03:37) 0.0u 0.0s 0:00.08 100.0% 0+0k
0+552io 0pf+0w<br>
> mixer -orb (23:03:38) 0.3u 0.0s 0:00.51 70.5% 0+0k
4864+3680io 18pf+0w<br>
:ENERGY convergence: 0 0.0001 0<br>
:CHARGE convergence: 0 0.0000 0<br>
<br>
cycle 2 (Tue Aug 7 23:03:38 MDT 2018) (39/98 to
go)<br>
<br>
> lapw0 -p (23:03:38) starting parallel lapw0 at Tue
Aug 7 23:03:38 MDT 2018<br>
-------- .machine0 : processors<br>
running lapw0 in single mode<br>
45.2u 0.1s 0:45.54 99.7% 0+0k 8+2760io 0pf+0w<br>
> orb -up -p (23:04:24) 0.0u 0.0s 0:00.05 0.0% 0+0k
1464+32io 5pf+0w<br>
> orb -dn -p (23:04:24) 0.0u 0.0s 0:00.01 0.0% 0+0k
0+32io 0pf+0w<br>
> lapw1 -up -p -orb (23:04:24) starting parallel
lapw1 at Tue Aug 7 23:04:24 MDT 2018<br>
-> starting parallel LAPW1 jobs at Tue Aug 7 23:04:24 MDT
2018<br>
running LAPW1 in parallel mode (using .machines)<br>
2 number_of_parallel_jobs<br>
localhost(24) 235.1u 3.6s 3:59.61 99.6% 0+0k 0+72664io
0pf+0w<br>
localhost(23) 222.6u 3.5s 3:46.86 99.6% 0+0k 0+68280io
0pf+0w<br>
Summary of lapw1para:<br>
localhost k=47 user=457.7 wallclock=466.47<br>
458.2u 7.2s 4:00.84 193.2% 0+0k 0+141336io 0pf+0w<br>
> lapw1 -dn -p -orb (23:08:25) starting parallel
lapw1 at Tue Aug 7 23:08:25 MDT 2018<br>
-> starting parallel LAPW1 jobs at Tue Aug 7 23:08:25 MDT
2018<br>
running LAPW1 in parallel mode (using .machines.help)<br>
2 number_of_parallel_jobs<br>
localhost(24) 234.0u 3.6s 3:58.53 99.6% 0+0k 0+72440io
0pf+0w<br>
localhost(23) 221.3u 3.6s 3:45.78 99.6% 0+0k 0+68096io
0pf+0w<br>
Summary of lapw1para:<br>
localhost k=47 user=455.3 wallclock=464.31<br>
455.8u 7.4s 3:59.76 193.2% 0+0k 0+140912io 0pf+0w<br>
> lapw2 -up -p -orb (23:12:25) running LAPW2 in
parallel mode<br>
localhost 68.4u 0.8s 1:09.55 99.5% 0+0k 0+1416io 0pf+0w<br>
localhost 68.2u 0.7s 1:09.40 99.5% 0+0k 0+1328io 0pf+0w<br>
Summary of lapw2para:<br>
localhost user=136.6 wallclock=138.95<br>
137.5u 1.6s 1:11.58 194.4% 0+0k 0+5976io 0pf+0w<br>
> lapw2 -dn -p -orb (23:13:37) running LAPW2 in
parallel mode<br>
localhost 58.6u 0.8s 0:59.71 99.5% 0+0k 0+1408io 0pf+0w<br>
localhost 59.0u 0.8s 1:00.03 99.7% 0+0k 0+1320io 0pf+0w<br>
Summary of lapw2para:<br>
localhost user=117.6 wallclock=119.74<br>
118.4u 1.6s 1:02.16 193.3% 0+0k 0+5952io 0pf+0w<br>
> lcore -up (23:14:39) 0.0u 0.0s 0:00.07 100.0% 0+0k
0+552io 0pf+0w<br>
> lcore -dn (23:14:39) 0.0u 0.0s 0:00.08 100.0% 0+0k
0+552io 0pf+0w<br>
> mixer -orb (23:14:39) 0.3u 0.0s 0:00.35 97.1% 0+0k
0+5488io 0pf+0w<br>
:ENERGY convergence: 0 0.0001 0<br>
:CHARGE convergence: 0 0.0000 0<br>
<br>
> stop due to .stop file</span></font></p>
<p><font face="Times New Roman"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">[1]
<a class="moz-txt-link-freetext" href="https://www.icts.res.in/sites/default/files/blaha-2014_correlated_school-bangalore-exercises.pdf">https://www.icts.res.in/sites/default/files/blaha-2014_correlated_school-bangalore-exercises.pdf</a>
(slide 17)</span></font></p>
<div class="moz-cite-prefix">On 8/7/2018 12:49 PM, shaymlal
dayananda wrote:<br>
</div>
<blockquote type="cite"
cite="mid:492567974.3556826.1533667773932@mail.yahoo.com">
<meta http-equiv="content-type" content="text/html; charset=utf-8">
<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_ym19_1_1533667720989_2866"><span></span></div>
<div class="qtdSeparateBR"
id="yui_3_16_0_ym19_1_1533667720989_2867"><br>
<br>
</div>
<div class="yahoo_quoted"
id="yui_3_16_0_ym19_1_1533667720989_2871" style="display:
block;">
<div style="font-family: times new roman, new york, times,
serif; font-size: 16px;"
id="yui_3_16_0_ym19_1_1533667720989_2870">
<div style="font-family: HelveticaNeue, Helvetica Neue,
Helvetica, Arial, Lucida Grande, sans-serif; font-size:
16px;" id="yui_3_16_0_ym19_1_1533667720989_2869">
<div dir="ltr" id="yui_3_16_0_ym19_1_1533667720989_2868"><font
id="yui_3_16_0_ym19_1_1533667720989_2872" size="2"
face="Arial"> On Tuesday, August 7, 2018 12:41 PM,
shaymlal dayananda <a class="moz-txt-link-rfc2396E" href="mailto:kcsdayananda@yahoo.com"><kcsdayananda@yahoo.com></a>
wrote:<br>
</font></div>
<br>
<br>
<div class="y_msg_container"
id="yui_3_16_0_ym19_1_1533667720989_2876">
<div id="yiv6799935414">
<div id="yui_3_16_0_ym19_1_1533667720989_2875">
<div
style="color:#000;background-color:#fff;font-family:times
new roman, new york, times, serif;font-size:16px;"
id="yui_3_16_0_ym19_1_1533667720989_2874">
<div id="yiv6799935414">
<div
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13528">
<div
style="color:#000;background-color:#fff;font-family:times
new roman, new york, times,
serif;font-size:16px;"
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13527">
<div dir="ltr"
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8028"><span
id="yui_3_16_0_ym19_1_1533667720989_2873">Dear Developers and users</span></div>
<div dir="ltr"
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8030"><span><br
clear="none">
</span></div>
<div dir="ltr"
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8031"><span
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8105">I am in a trouble
that I could not recover my problem yet.</span></div>
<div dir="ltr"
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8106"><span><br
clear="none">
</span></div>
<div dir="ltr"
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8108"><span
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107"><i>I tried </i>all
of your suggestions. I am summarizing
them below.</span></div>
<div dir="ltr"
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8167"><span
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107"><br clear="none">
</span></div>
<div dir="ltr"
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8219"><span
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107">1. I finished
runsp_lapw -NI -p -ec 0.0001 correctly
and saved the files. <br clear="none">
</span></div>
<div dir="ltr"
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8300"><span
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107">2. I added
case.indmc and case.inorb files ( I have
copied them one of previous emails)</span></div>
<div dir="ltr"
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8431"><span
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107">3. submitted the
job runsp_lapw -NI -p -dm -orb -ec
0.0001 <br clear="none">
</span></div>
<div dir="ltr"
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8605"><span
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107">4. This job
stopped with the same previous errors.
Anyway I am coping them again along with
case.vorbdef<br clear="none">
</span></div>
<div dir="ltr"
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8624"><span
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107"><br clear="none">
</span></div>
<div dir="ltr"
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13827"><span
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107">STDOUT<br
clear="none">
</span></div>
<div dir="ltr"
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8701"><span
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107">cp: cannot create
regular file
'/localscratch//.tmp_lapw1para.30532':
Permission denied<br
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8687"
clear="none">
cp: cannot stat
'/localscratch//.tmp_lapw1para.30532':
No such file or directory<br
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8688"
clear="none">
/localscratch//.tmp_testpara_new.30532_2: Permission denied.<br
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8689"
clear="none">
grep:
/localscratch//.tmp_lapw1para.30532: No
such file or directory<br
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8690"
clear="none">
cut:
/localscratch//.tmp_testpara_new.30532_2:
No such file or directory<br
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8691"
clear="none">
forrtl: severe (24): end-of-file during
read, unit 7, file
/scratch/WIEN2k17/TEST/T-hubU/T-hubU.vorbup<br
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8692" clear="none">
Image PC
Routine Line
Source <br
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8693"
clear="none">
lapw1c 0000000000461858
Unknown Unknown Unknown<br
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8694" clear="none">
lapw1c 0000000000497DDA
Unknown Unknown Unknown<br
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8695" clear="none">
lapw1c 000000000042C543
inilpw_ 276 inilpw.f<br
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8696" clear="none">
lapw1c 000000000042F302
MAIN__ 42
lapw1_tmp_.F<br
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8697"
clear="none">
lapw1c 0000000000403FEE
Unknown Unknown Unknown<br
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8698" clear="none">
libc.so.6 00002AD5081B12E0
Unknown Unknown Unknown<br
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8699" clear="none">
lapw1c 0000000000403EEA
Unknown Unknown Unknown<br
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8700" clear="none">
<br clear="none">
</span></div>
<div dir="ltr"
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8137"><span
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107"><br clear="none">
</span></div>
<div dir="ltr"
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8220"><span
id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107"></span></div>
<div class="yiv6799935414qtdSeparateBR"
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13710">
<div dir="ltr"
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13736">5.
next I tried: energyup/dn copied to
energyup_1/dn_1, all dmat* removed and
then tried <span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">runsp_lapw
-NI -p -dm -orb -ec 0.0001 </span></div>
<div dir="ltr"
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13896"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846"> But it gave me
the same error. I has changed the
energyup_1/dn_1 (empty now)</span></div>
<div dir="ltr"
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13916"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846"><br>
</span></div>
<div dir="ltr"
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13938"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">6. I tried
running x lapw1 with deleting dmat* as
William as sugested, but this also
leads for the same error as I have
given in 5. above.<br>
</span></div>
<div dir="ltr"
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_14062"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846"><br>
</span></div>
<div dir="ltr"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846"><br>
</span></div>
<div dir="ltr"
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_14095"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_14121">I am very much
appreciate if anyone give the correct
way to do hubbard U included </span><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_14123">PARALLEL </span><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">calculation with
Wien2k 17.1.<br>
</span></div>
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id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_14135"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846"><br>
</span></div>
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id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_14209"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">I have asked our
supercomputers to install the latest
version. But due to internal issue
this will be late more than two months
more. I cannot wait that long.</span></div>
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id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_14226"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846"><br>
</span></div>
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id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_14243"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">Thank you</span></div>
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id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_14244"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846"><br>
</span></div>
<div dir="ltr"><span
id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">Daya<br>
</span></div>
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