outcar interpretation-normal termination?

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
gaurav
Newbie
Newbie
Posts: 7
Joined: Sat Jun 14, 2008 11:05 am
License Nr.: 227

outcar interpretation-normal termination?

#1 Post by gaurav » Mon Sep 08, 2008 2:27 pm

hi everybody,
i am running vasp on drug molecules. I am not sure that it is getting terminated normally. i ran the job for nsw 1000, it got over in 7 hours giving message at the end as
"search vector abs. value= 0.208E+02
reached required accuracy - stopping structural energy minimisation
writing wavefunctions"
and outcar file as
Minor page faults: 116987414
Major page faults: 0
Voluntary context switches: 2
"OUTCAR" 37454L, 1642839C
then i ran job for 10,000 steps it also got over in 7 hours giving the message at the end
""search vector abs. value= 0.208E+02
reached required accuracy - stopping structural energy minimisation
writing wavefunctions"
and outcar file as
" Minor page faults: 116990763
Major page faults: 5
Voluntary context switches: 12
Is my job getting completed properly or not?
please help me out
Last edited by gaurav on Mon Sep 08, 2008 2:27 pm, edited 1 time in total.

admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

outcar interpretation-normal termination?

#2 Post by admin » Tue Sep 09, 2008 1:51 pm

obviously your job converges in (less than) 1000 steps.
the botton of OUTCAR gives the job statistics (memory usage, swaps,...)
Last edited by admin on Tue Sep 09, 2008 1:51 pm, edited 1 time in total.

Post Reply