Kevin Jorissen (guest) 20 Feb 2011 19:01
Hi all,
I ran a lengthy bse calculation through a queue and it got killed after exceeding the maximum allowed walltime. Is there any way I can restart without doing everything over from the start? What keywords should I add?
It's a BSE calculation:
<xs xstype="BSE" nosym="true" vkloff="0.05 0.15 0.25" nempty="20" lmaxapwwf="3"
ngridq="12 12 12" ngridk="12 12 12"
lmaxemat="3" gqmax="2.0" broad="0.0073499" tevout="true" scissor="0.00000">
<energywindow intv="0.0 5.0" points="2000" />
<screening screentype="full" nempty="115" />
<BSE bsetype="singlet" nstlbsemat="1 1 1 15" nstlbse="1 1 1 15" />
<qpointset>
<qpoint> 0.0 0.0 0.0 </qpoint>
</qpointset>
</xs>
and the terminal output ends with
kdocc s1 1.66576047683718 25831
kdocc s1 1.66576047683718 25831
kdocc s1 1.66576047683718 25831
kdocc s1 1.66576047683718 25831
kdocc s1 1.66576047683718 25831
Terminated
48 total processes killed (some possibly by mpirun during cleanup)
[There are what looks like a million of these kdocc lines - really?)
INFOXS.OUT ends with
Date (YYYY-MM-DD) : 2011-02-11
Time (hh:mm:ss) : 15:14:22
Info(xsinit): task Nr. 445 started
Info(xsinit): mapping BSE-specific parameters
Info(findocclims): partially occupied states present
Info(findocclims): no Kohn-Sham gap found
Info(bse): information on number of states:
number of states below Fermi energy in Hamiltonian: 1
number of states above Fermi energy in Hamiltonian: 15
ranges of states according to BSE matrix:
range of first index and number : 1 2 2
range of second index and number : 1 2 2
range of third index and number : 2 22 21
range of fourth index and number : 2 22 21
Info(bse): gap: 1.770055452
Info(bse): invoking Lapack routine ZHEEVX
size of BSE-Hamiltonian : 25920
number of requested solutions : 100
but it looks like that dates many hours prior to the abortion of the calculation.
