[Wien] problem in mini for spin polarized case
Ravindran Ponniah
ravindran.ponniah at kjemi.uio.no
Sat Nov 17 17:24:20 CET 2007
Dear All,
I am able to relax structures with nonspin polarized cases. For the spin
polarized case I am getteing the error message
##
'INILPW' - can't open unit: 18
'INILPW' - filename: Mnsp.vspup
'INILPW' - status: old form: formatted
'LAPW1' - INILPW aborted unsuccessfully.
##
This is happening after
> (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
Fri Nov 16 16:47:10 CET 2007> (x) lapw0
Fri Nov 16 16:47:27 CET 2007> (x) lapw1 -c -up
Fri Nov 16 16:55:16 CET 2007> (x) lapw1 -c -dn
Fri Nov 16 17:03:07 CET 2007> (x) lapw2 -c -up
Fri Nov 16 17:05:16 CET 2007> (x) lapw2 -c -dn
Fri Nov 16 17:07:11 CET 2007> (x) lcore -up
Fri Nov 16 17:07:12 CET 2007> (x) lcore -dn
Fri Nov 16 17:07:12 CET 2007> (x) mixer
Fri Nov 16 17:07:16 CET 2007> (x) lapw0
Fri Nov 16 17:07:33 CET 2007> (x) lapw1 -it -c -up
Fri Nov 16 17:12:30 CET 2007> (x) lapw1 -it -c -dn
Fri Nov 16 17:17:31 CET 2007> (x) lapw2 -c -up
Fri Nov 16 17:19:39 CET 2007> (x) lapw2 -c -dn
Fri Nov 16 17:21:32 CET 2007> (x) lcore -up
Fri Nov 16 17:21:32 CET 2007> (x) lcore -dn
Fri Nov 16 17:21:33 CET 2007> (x) mixer
Fri Nov 16 17:21:38 CET 2007> (x) lapw0
Fri Nov 16 17:21:55 CET 2007> (x) lapw1 -it -c -up
Fri Nov 16 17:26:57 CET 2007> (x) lapw1 -it -c -dn
Fri Nov 16 17:31:56 CET 2007> (x) lapw2 -c -up
Fri Nov 16 17:34:04 CET 2007> (x) lapw2 -c -dn
Fri Nov 16 17:35:57 CET 2007> (x) lcore -up
Fri Nov 16 17:35:57 CET 2007> (x) lcore -dn
Fri Nov 16 17:35:58 CET 2007> (x) mixer
Fri Nov 16 17:36:02 CET 2007> (x) lapw0
Fri Nov 16 17:36:20 CET 2007> (x) lapw1 -it -c -up
Fri Nov 16 17:41:22 CET 2007> (x) lapw1 -it -c -dn
Fri Nov 16 17:46:23 CET 2007> (x) lapw2 -c -up
Fri Nov 16 17:52:07 CET 2007> (x) lapw2 -c -dn
Fri Nov 16 17:57:05 CET 2007> (x) lcore -up
Fri Nov 16 17:57:06 CET 2007> (x) lcore -dn
Fri Nov 16 17:57:07 CET 2007> (x) mixer
Fri Nov 16 17:57:12 CET 2007> (x) mini Mnsp mini
Fri Nov 16 17:57:15 CET 2007> (x) dstart -c
Fri Nov 16 17:57:21 CET 2007> (x) dstart -c -up
Fri Nov 16 17:57:25 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
Fri Nov 16 17:57:29 CET 2007> (x) lapw0
Fri Nov 16 17:57:45 CET 2007> (x) lapw1 -c -up
>>> (min) status after runsp_lapw -I -i 40 -fc 1.0 -it \: 9 -> exit
####
Please note that the job ran the scf cyle without any problem. The crash
at lapw1 happening after first step of structural relaxation. When I check
at my working directory I have noticed that
##
compute-0-6.local/global/work/ravi/89883.snowstorm.uit.no/Mnsp> ls -l
*.vsp*
-rw-rw-r-- 1 ravi ravi 31473 Nov 16 17:57 Mnsp.vsp
-rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 Mnsp.vspdn
-rw-rw-r-- 1 ravi ravi 31473 Nov 16 17:57 Mnsp.vspdn_old
-rw-rw-r-- 1 ravi ravi 31473 Nov 16 17:57 Mnsp.vspup_old
###
There is no Mnsp.vspup file. Do you think anything wrong in the mini(with
PORT) for spin-polarized case?
It appears that min -i 20 -s 1 -ex -j 'runsp_lapw -I -i 40 -fc 1.0 -it '
reinitialise to nonmagnetic calculation after one structural relaxation
(note that the clmup/dn files are empty though there is no error at
destart).
See
#######
compute-0-6.local/global/work/ravi/89883.snowstorm.uit.no/Mnsp> ls -lt
|more
total 23704
-rw-rw-r-- 1 ravi ravi 2107 Nov 16 17:57 :log
-rw-rw-r-- 1 ravi ravi 395 Nov 16 17:57 Mnsp.dayfile
-rw-rw-r-- 1 ravi ravi 282 Nov 16 17:57 uplapw1.error
-rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 lapw0.error
-rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 Mnsp.dmatdn_old
-rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 Mnsp.dmatud_old
-rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 Mnsp.dmatup_old
-rw-rw-r-- 1 ravi ravi 61880 Nov 16 17:57 Mnsp.output0
-rw-rw-r-- 1 ravi ravi 745849 Nov 16 17:57 Mnsp.vns
-rw-rw-r-- 1 ravi ravi 31473 Nov 16 17:57 Mnsp.vsp
-rw-rw-r-- 1 ravi ravi 552 Nov 16 17:57 uplapw1.def
-rw-rw-r-- 1 ravi ravi 3535 Nov 16 17:57 Mnsp.scf0
-rw-rw-r-- 1 ravi ravi 943 Nov 16 17:57 lapw0.def
-rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 Mnsp.clmdn
-rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 Mnsp.clmup
-rw-rw-r-- 1 ravi ravi 276 Nov 16 17:57 Mnsp.in2_sy
-rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 Mnsp.vnsdn
-rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 Mnsp.vspdn
-rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 dndstart.error
-rw-rw-r-- 1 ravi ravi 823381 Nov 16 17:57 Mnsp.clmsum
-rw-rw-r-- 1 ravi ravi 453 Nov 16 17:57 Mnsp.in2c
-rw-rw-r-- 1 ravi ravi 177 Nov 16 17:57 Mnsp.in2_ls
-rw-rw-r-- 1 ravi ravi 453 Nov 16 17:57 Mnsp.in2_st
-rw-rw-r-- 1 ravi ravi 126467 Nov 16 17:57 Mnsp.outputddn
-rw-rw-r-- 1 ravi ravi 777254 Nov 16 17:57 new_super.clmdn
-rw-rw-r-- 1 ravi ravi 394 Nov 16 17:57 dndstart.def
-rw-rw-r-- 1 ravi ravi 142 Nov 16 17:57 Mnsp.in0_std
-rw-rw-r-- 1 ravi ravi 126467 Nov 16 17:57 Mnsp.outputdup
-rw-rw-r-- 1 ravi ravi 823381 Nov 16 17:57 old.clmdn
-rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 updstart.error
-rw-rw-r-- 1 ravi ravi 777254 Nov 16 17:57 new_super.clmup
-rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 dstart.error
-rw-rw-r-- 1 ravi ravi 126467 Nov 16 17:57 Mnsp.outputd
-rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 Mnsp.test
-rw-rw-r-- 1 ravi ravi 823381 Nov 16 17:57 old.clmup
-rw-rw-r-- 1 ravi ravi 394 Nov 16 17:57 updstart.def
-rw-rw-r-- 1 ravi ravi 777254 Nov 16 17:57 new_super.clmsum
-rw-rw-r-- 1 ravi ravi 338 Nov 16 17:57 dstart.def
-rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 mini.error
-rw-rw-r-- 1 ravi ravi 823381 Nov 16 17:57 Mnsp_1.clmdn
-rw-rw-r-- 1 ravi ravi 823381 Nov 16 17:57 Mnsp_1.clmsum
-rw-rw-r-- 1 ravi ravi 823381 Nov 16 17:57 Mnsp_1.clmup
-rw-r--r-- 1 ravi ravi 3392 Nov 16 17:57 Mnsp_1.struct
-rw-rw-r-- 1 ravi ravi 2987 Nov 16 17:57 Mnsp.outputM
-rw-rw-r-- 1 ravi ravi 40790 Nov 16 17:57 Mnsp.scf_mini
-rw-rw-r-- 1 ravi ravi 40790 Nov 16 17:57 Mnsp.scf_mini1
###
Do you know what may be the cause for the crash?
Best regards
Ravi
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