Error in ricc2 when calculating gradients for an excited state.

[evgeniy]

Hi folks!

I encountered some strange behavior of the ricc2 module
when calculating the cc2 density of excited state (to get
gradients). The module does not finish the calculation giving the
following:

fine, there is no data group "$actual step"
next step = ricc2
 energy change  : actual value =  -0.3971E-05 threshold =   0.1000E-05
 geom. gradient : actual value =   0.2743E-03 threshold =   0.1000E-03

This message pops up in the beginig of "Solving 4-Index ERI based CPHF
equations using a RI-CPHF preoptimization with a "cbas" type auxiliary basis"

Does anybody know why it happens. Thanks!

Regards,
Evgeniy

[uwe]

Hi,

the output just comes from jobex, but that is not the error itself. ricc2 seems to be crashed without error message.

This is in almost all cases due to problems with user limits (stack size, memory size, etc.) or memory problems. Please try to run ricc2 directly and without redirecting it to a file. If you still do not get an error message from ricc2, check /var/log/messages and /var/log/warnings for a possible message from the kernel or scheduler.

It might help to read that part of the FAQs:

http://www.turbo-forum.com/index.php?topic=23.0

If you already did increase the limits and changed the /etc/security/limits.conf file for parallel calculations, and if the problem is reproducible, please send it to the Turbomole support.

Regards,

Uwe