[Wien] [SPAM?] problem in mini for spinpolarized case
Ravindran Ponniah
ravindran.ponniah at kjemi.uio.no
Sat Dec 8 18:22:26 CET 2007
Dear Wien users,
As suggested by Laurence, I have now updated SRC_clmaddsub and still the
mini job crash after 1 structural relaxation step. I will explain the
problem in detail now.
I have submitted a job as follows
###
# Copy inpufiles to common scratch
cp $WORK/*.in* $RUN
cp $WORK/*.struct $RUN
cp $WORK/*.klist* $RUN
cp $WORK/*.kgen* $RUN
cp $WORK/45k.clmsum $RUN/Mnsp1.clmsum
cp $WORK/45k.clmup $RUN/Mnsp1.clmup
cp $WORK/45k.clmdn $RUN/Mnsp1.clmdn
cp $WORK/.min* $RUN
cp $WORK/*.rsp* $RUN
###
# Run program
# Run program
cp Mnsp1_15.struct Mnsp1.struct
rm *super.clm*
min -i 20 -s 1 -ex -j 'runsp_lapw -I -i 40 -fc 1.0 -it '
save_lapw Mnsp1_15
mv Mnsp1_15* $WORK
###
The :log file looks
> (min) options: -i 20 -s 1 -ex -j runsp_lapw -I -i 40 -fc 1.0 -it
> (min) recover inm-file & call job runsp_lapw -I -i 40 -fc 1.0 -it
> (runsp_lapw) options: -I -i 40 -fc 1.0 -it
Sat Dec 8 01:56:35 CET 2007> (x) lapw0
Sat Dec 8 01:56:54 CET 2007> (x) lapw1 -c -up
Sat Dec 8 02:05:51 CET 2007> (x) lapw1 -c -dn
Sat Dec 8 02:14:45 CET 2007> (x) lapw2 -c -up
Sat Dec 8 02:16:43 CET 2007> (x) lapw2 -c -dn
Sat Dec 8 02:18:26 CET 2007> (x) lcore -up
Sat Dec 8 02:18:27 CET 2007> (x) lcore -dn
...
...
Sat Dec 8 11:18:03 CET 2007> (x) lcore -up
Sat Dec 8 11:18:04 CET 2007> (x) lcore -dn
Sat Dec 8 11:18:05 CET 2007> (x) mixer
Sat Dec 8 11:18:09 CET 2007> (x) mini Mnsp1 mini
Sat Dec 8 11:18:10 CET 2007> (x) dstart -c
Sat Dec 8 11:18:15 CET 2007> (x) dstart -c -up
Sat Dec 8 11:18:18 CET 2007> (x) dstart -c -dn
> (min) recover inm-file & call job runsp_lapw -I -i 40 -fc 1.0 -it
> (runsp_lapw) options: -I -i 40 -fc 1.0 -it
Sat Dec 8 11:18:22 CET 2007> (x) lapw0
Sat Dec 8 11:18:36 CET 2007> (x) lapw1 -c -up
>>> (min) status after runsp_lapw -I -i 40 -fc 1.0 -it \: 9 -> exit
######
The dayfile is
###
Calculating Mnsp1 in /global/work/ravi/92723.snowstorm.uit.no/Mnsp1
on compute-9-7.local with PID 10908
start (Sat Dec 8 11:18:22 CET 2007) with lapw0 (40/20 to go)
cycle 1 (Sat Dec 8 11:18:22 CET 2007) (40/20 to go)
> lapw0 (11:18:22) 11.420u 2.875s 0:14.38 99.3% 0+0k 0+0io 0pf+0w
> lapw1 -c -up (11:18:36) 0.003u 0.010s 0:00.04 25.0% 0+0k 0+0io
2pf+0w
> stop error
###
The uplapw1.error is
###
'INILPW' - can't open unit: 18
'INILPW' - filename: Mnsp1.vspup
'INILPW' - status: old form: formatted
'LAPW1' - INILPW aborted unsuccessfully.
###
It appears that the case.clmup/dn files are not created from dstart after
one structural relaxation. ls -lt shows that
###
-rw-rw-r-- 1 ravi ravi 0 Dec 8 11:18 lapw0.error
-rw-rw-r-- 1 ravi ravi 11990 Dec 8 11:18 :log
-rw-rw-r-- 1 ravi ravi 398 Dec 8 11:18 Mnsp1.dayfile
-rw-rw-r-- 1 ravi ravi 0 Dec 8 11:18 Mnsp1.dmatdn_old
-rw-rw-r-- 1 ravi ravi 0 Dec 8 11:18 Mnsp1.dmatud_old
-rw-rw-r-- 1 ravi ravi 0 Dec 8 11:18 Mnsp1.dmatup_old
-rw-rw-r-- 1 ravi ravi 61880 Dec 8 11:18 Mnsp1.output0
-rw-rw-r-- 1 ravi ravi 764260 Dec 8 11:18 Mnsp1.vns
-rw-rw-r-- 1 ravi ravi 31473 Dec 8 11:18 Mnsp1.vsp
-rw-rw-r-- 1 ravi ravi 563 Dec 8 11:18 uplapw1.def
-rw-rw-r-- 1 ravi ravi 282 Dec 8 11:18 uplapw1.error
-rw-rw-r-- 1 ravi ravi 3535 Dec 8 11:18 Mnsp1.scf0
-rw-rw-r-- 1 ravi ravi 0 Dec 8 11:18 dndstart.error
-rw-rw-r-- 1 ravi ravi 965 Dec 8 11:18 lapw0.def
-rw-rw-r-- 1 ravi ravi 0 Dec 8 11:18 Mnsp1.clmdn
-rw-rw-r-- 1 ravi ravi 848898 Dec 8 11:18 Mnsp1.clmsum
-rw-rw-r-- 1 ravi ravi 0 Dec 8 11:18 Mnsp1.clmup
-rw-rw-r-- 1 ravi ravi 453 Dec 8 11:18 Mnsp1.in2c
-rw-rw-r-- 1 ravi ravi 177 Dec 8 11:18 Mnsp1.in2_ls
-rw-rw-r-- 1 ravi ravi 453 Dec 8 11:18 Mnsp1.in2_st
-rw-rw-r-- 1 ravi ravi 276 Dec 8 11:18 Mnsp1.in2_sy
-rw-rw-r-- 1 ravi ravi 145524 Dec 8 11:18 Mnsp1.outputddn
-rw-rw-r-- 1 ravi ravi 0 Dec 8 11:18 Mnsp1.vnsdn
-rw-rw-r-- 1 ravi ravi 0 Dec 8 11:18 Mnsp1.vspdn
-rw-rw-r-- 1 ravi ravi 795665 Dec 8 11:18 new_super.clmdn
-rw-rw-r-- 1 ravi ravi 403 Dec 8 11:18 dndstart.def
-rw-rw-r-- 1 ravi ravi 142 Dec 8 11:18 Mnsp1.in0_std
-rw-rw-r-- 1 ravi ravi 145524 Dec 8 11:18 Mnsp1.outputdup
-rw-rw-r-- 1 ravi ravi 848898 Dec 8 11:18 old.clmdn
-rw-rw-r-- 1 ravi ravi 0 Dec 8 11:18 updstart.error
-rw-rw-r-- 1 ravi ravi 795665 Dec 8 11:18 new_super.clmup
-rw-rw-r-- 1 ravi ravi 0 Dec 8 11:18 dstart.error
-rw-rw-r-- 1 ravi ravi 145524 Dec 8 11:18 Mnsp1.outputd
-rw-rw-r-- 1 ravi ravi 0 Dec 8 11:18 Mnsp1.test
-rw-rw-r-- 1 ravi ravi 848898 Dec 8 11:18 old.clmup
-rw-rw-r-- 1 ravi ravi 403 Dec 8 11:18 updstart.def
-rw-rw-r-- 1 ravi ravi 795665 Dec 8 11:18 new_super.clmsum
-rw-rw-r-- 1 ravi ravi 346 Dec 8 11:18 dstart.def
-rw-rw-r-- 1 ravi ravi 0 Dec 8 11:18 mini.error
-rw-rw-r-- 1 ravi ravi 848898 Dec 8 11:18 Mnsp1_1.clmdn
-rw-rw-r-- 1 ravi ravi 848898 Dec 8 11:18 Mnsp1_1.clmsum
-rw-rw-r-- 1 ravi ravi 848898 Dec 8 11:18 Mnsp1_1.clmup
-rw-rw-r-- 1 ravi ravi 3159 Dec 8 11:18 Mnsp1_1.struct
###
I am able to create case.clmup/dn files from dstart interactively after
the job crash. I am unable to understand why case.clmup/dn files were not
created after one structural relaxation (through mini) eventhough dstart
-c -up and dstart -c -dn ran successfully (see dstart.error is empty). But, if I run
dstart interactively after the job crash I am able to create case.clmup/dn
files?!
Could you kindly explain to me why mini crash after 1 structural
relaxation step in spin-polarized cases?
Best regards
Ravi
On Thu, 6 Dec 2007, Laurence Marks wrote:
> The lapw0 program looks for non-zero case.clmup and case.clmdn
> (MnCosp.clmup & dn) in order to know if it should run spin-polarized
> or not. If spin-polarized then it creates the files case.vspup/dn for
> the spherical parts of the potential, and case.vnsup/dn for the
> non-spherical. If not spin polarized it will only create case.vsp and
> case.vns. From the looks of it lapw0 ran non-polarized. Please check
> if you have non-zero length case.clmup & clmdn. If they are zero
> (which I suspect) have a look at the error files for dstart since this
> probably crashed. You can then try running them by hand (x dstart -c ;
> x dstart -c -up ; x dstart -c -dn) to see if this works or crashes for
> some reason. If it crashes (which I suspect it will) you will have to
> find out why -- perhaps rerun lstart (x lstart) again.
>
> If this works, copy them to new_super.clmsum, new_super.clmup,
> new_super.clmdn and then copy your previous density files (probably
> MnCosp_1.clmsum etc) to MnCosp.clmsum & clmup/clmdn. Then restart the
> minimization but add "-NI" so it will keep going from the previous
> cycle.
>
> This will put you back with appropriate files, although it might not
> cure all the problems.
>
> N.B., as I may have mentioned earlier, check the directory
> SRC_clmaddsub since the earliest version had a bug for spin-polarized
> cases.
>
> On Dec 6, 2007 8:29 AM, Ravindran Ponniah
> <ravindran.ponniah at kjemi.uio.no> wrote:
>>
>> Dear Wien users,
>>
>> As suggested by Peter Blaha I have now done structural relaxation by rm
>> *super.clmsum/up/dn before the mini. i.e.
>>
>> ##
>> rm *super.clm*
>> cp MnCosp_15.struct MnCosp.struct
>> min -i 20 -s 1 -ex -j 'runsp_lapw -I -i 40 -fc 1.0 -it '
>> save_lapw MnCosp15
>> mv MnCosp15* $WORK
>> ###
>>
>> This time the mini compleated the one step in structural relaxation
>>
>>
>> ##
>>> (min) options: -i 20 -s 1 -ex -j runsp_lapw -I -i 40 -fc 1.0 -it
>>> (min) recover inm-file & call job runsp_lapw -I -i 40 -fc 1.0 -it
>>> (runsp_lapw) options: -I -i 40 -fc 1.0 -it
>> Wed Dec 5 20:43:04 CET 2007> (x) lapw0
>> Wed Dec 5 20:43:21 CET 2007> (x) lapw1 -c -up
>> Wed Dec 5 20:51:03 CET 2007> (x) lapw1 -c -dn
>> Wed Dec 5 20:58:41 CET 2007> (x) lapw2 -c -up
>> Wed Dec 5 21:00:50 CET 2007> (x) lapw2 -c -dn
>> Wed Dec 5 21:02:26 CET 2007> (x) lcore -up
>> Wed Dec 5 21:02:27 CET 2007> (x) lcore -dn
>> Wed Dec 5 21:02:28 CET 2007> (x) mixer
>> ...
>> ...
>> Thu Dec 6 01:45:30 CET 2007> (x) lapw0
>> Thu Dec 6 01:45:45 CET 2007> (x) lapw1 -it -c -up
>> Thu Dec 6 01:52:03 CET 2007> (x) lapw1 -it -c -dn
>> Thu Dec 6 01:58:17 CET 2007> (x) lapw2 -c -up
>> Thu Dec 6 02:04:08 CET 2007> (x) lapw2 -c -dn
>> Thu Dec 6 02:08:14 CET 2007> (x) lcore -up
>> Thu Dec 6 02:08:15 CET 2007> (x) lcore -dn
>> Thu Dec 6 02:08:17 CET 2007> (x) mixer
>> Thu Dec 6 02:08:21 CET 2007> (x) mini MnCosp mini
>> Thu Dec 6 02:08:24 CET 2007> (x) dstart -c
>> Thu Dec 6 02:08:29 CET 2007> (x) dstart -c -up
>> Thu Dec 6 02:08:32 CET 2007> (x) dstart -c -dn
>>> (min) recover inm-file & call job runsp_lapw -I -i 40 -fc 1.0 -it
>>> (runsp_lapw) options: -I -i 40 -fc 1.0 -it
>> Thu Dec 6 02:08:36 CET 2007> (x) lapw0
>> Thu Dec 6 02:08:51 CET 2007> (x) lapw1 -c -up
>>>>> (min) status after runsp_lapw -I -i 40 -fc 1.0 -it \: 9 -> exit
>> ####
>>
>> and then after lapw0 it crashed with the error message
>>
>> ##
>> MIXER END
>>>> (mini) arrived at end -> exit
>> DSTART ENDS
>> DSTART ENDS
>> DSTART ENDS
>> LAPW0 END
>> LAPW1 - Error
>> ...
>> ##
>>
>> The uplapw1.error file show that
>>
>> ##
>> 'INILPW' - can't open unit: 18
>> 'INILPW' - filename: MnCosp.vspup
>> 'INILPW' - status: old form: formatted
>> 'LAPW1' - INILPW aborted unsuccessfully.
>> ##
>>
>> I have no case.vaspup file in the working directory. see
>>
>> -rw-rw-r-- 1 ravi ravi 31473 MnCosp.vsp
>> -rw-rw-r-- 1 ravi ravi 0 MnCosp.vspdn
>> -rw-rw-r-- 1 ravi ravi 31473 MnCosp.vspdn_old
>> -rw-rw-r-- 1 ravi ravi 31473 MnCosp.vspup_old
>> -rw-rw-r-- 1 ravi ravi 31533 MnCosp.vspdn_st
>> -rw-rw-r-- 1 ravi ravi 31533 MnCosp.vsp_st
>>
>> Do you know why lapw1 -up crashed in the second structural relaxation
>> step? (I have no problem in structural relaxation for nonspinpolarized
>> cases).
>>
>> Best regards
>> Ravi
>>
>> On Tue, 4 Dec 2007, Peter Blaha wrote:
>>
>>> In the next version these problems will be fixed. (min_lapw will always
>>> create with "x dstart -super" the necessary files automatically). I hope
>>> to release this soon.
>>>
>>> In the present version, the required densities of superposed atoms is
>>> done only at the end of init_lapw (and in clmextrapol for the new struct
>>> file).
>>> In your case, the new volume does not have a proper superposed density
>>> and thus leads to the crash.
>>>
>>> At the moment I'd simply remove *super.clmsum/up/dn before the next
>>> volume starts.
>>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>
>
> --
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
> Commission on Electron Diffraction of IUCR
> www.numis.northwestern.edu/IUCR_CED
> _______________________________________________
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>
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