I am doing QMMM simulations using gromacs interfaced with turbomole. For the QM methods, I choose B3LYP/DFT with RI approximation.
However, it does not work. I get the clues from rdgrad.log file:
data group $actual step is not empty
due to the abend of ridft
check reason for abend ...
use the command 'actual -r' to get rid of that
MODTRACE: no modules on stack
CONTRL dead = actual step
I tried to run "actual -r", and it showed to me this: ridft step seems to have been in serious trouble. This command only replaces "$actual step ridft" with "$last step ridft" in the control file.
But it will still fail if I submit the job again, and the "$last step ridft" gets back to "$actual step ridft" in the control file.
How should I deal with such a problem? By the way, how faster is ridft than dft without RI approximation? Thanks very much!
