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Job does not stop after TIMLIM is reached

Bernhard Dick
bernhard.dick@chemie.uni-regensburg.de


Dear Alex,
I usually set TIMLIM to a very large value and run Firefly on my desktop. Now I got it installed on a Linux cluster where I have to specify the runtime. We see that Firefly gives a message in the output file that time is up, but nevertheless crashes against the time limit set by the operator.

I checked this behavior on my desktop (under Windows), and it appears to be the same: I set TIMLIM=2400, and Firefly writes into the output file:


ITER    TOTAL ENERGY          DEL(E)    LAG.ASYMM.  SQCDF  MICIT   DAMP
    ----------START APPROXIMATE SECOND ORDER MCSCF----------
  1    -262.902475823    -262.902475823  0.010114 5.018E-04  1   0.0000
  2    -262.904007205      -0.001531381  0.002691 1.113E-04  1   0.0000
RUNNING OUT OF CPU TIME...
MCSCF IS NOT CONVERGED!
A $VEC GROUP OF CURRENT MO-S IS IN THE PUNCH FILE
USE THIS WITH GUESS=MOREAD TO RESTART THIS RUN

FINAL MCSCF ENERGY IS        0.0000000000 AFTER   2 ITERATIONS

but the processors continue to run at full speed (100% in Task Manager), until I stop the run manually.

What do I need to do to let Firefly stop it?
best regards,
Bernhard


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