your input file is incorrect and this causes error during execution.
Your input file contains multiple $vec groups and multiple $grad
groups. I suppose this is a copy-paste error.
Valid input file should only contain a single $vec group if any.
In addition, input file for conical intersection location runs
(i.e. those with method=conic in $statpt group) should not contain
any $grad groups. Firefly runs just fine when these input errors
are fixed. I'll add an explicit check for conic runs with $grad
group specified in the input file to trap these runs at the earlier
On a separate note, if you replace the following line:
$TRANS CUTTRF=1D-12 DIRTRF=.T. $END
in your input file by this one:
$TRANS CUTTRF=1D-12 DIRTRF=.T. MPTRAN=2 MODE=12 altpar=1 $END
Firefly should work several times faster.
Note, you cannot use MPTRAN=2 code with fullnr converger,
it is designed specifically for soscf and focas convergers.
On Fri Mar 31 '17 3:52pm, Bernhard Dick wrote
>I encounter a stop of firefly with the error message:
> *** ERROR *** ATTEMPT TO READ A DAF RECORD THAT WAS NEVER WRITTEN.
> RECORD NUMBER 157 OF LENGTH 132 DOES NOT EXIST.
> ADDRESS 0x005AFBBB HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)
>The error occurs near the calculation of state specific gradients from a state-averaged CAS calculation, in the context of finding a conical intersection. I attach the input and output files. The error is reproducible and occurs under Windows and also on a Linux cluster. However, it does not occur with exactly the same type of calculation for a somewhat different molecule of similar size.
>with best regards,