TURBOMOLE Users Forum
TURBOMOLE Modules => Escf and Egrad => Topic started by: e.berardo on May 01, 2012, 03:18:02 PM
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Hi all,
I am trying to optimize the excited state of a cluster, but the optimization fails in job.13, after the dscf and escf converge, with this error message:
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S+T+V CONTRIBUTIONS TO ENERGY GRADIENT
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1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-10
gradient run cancelled due to user signal in (i|STV|j)` : 2 1 0 0 (nshell= 259) !
MODTRACE: no modules on stack
*** this job must be restarted ! ***
egrad ended abnormally
error in gradient step (1)
(END)
I am right now restarting the optimization with the new coordinates, but I would like to understand why this error occurred. Can anybody help me?
Thanks
Enrico
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Hi Enrico,
that means a file called 'STOP' for a soft break was found in the working directory.
Cheers,
Arnim
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Thanks for the fast response Arnim,
I did put a stop file in the directory of the first calculation, but then I ran a restart on it and the same error came up (this time no STOP file was in the directory). I am now running a clean restart (with the opt coord and starting define again) and see what happens. I will keep you updated.
Regards,
Enrico
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Hi to everybody,
doing a restart [of jobex -ex] by copying all the files in the new folder didn't work and the calculation crashed again, but with a clean restart (just using the coord file and calling define again) the opt reached convergency with no problems.
Cheers,
Enrico