A job I recently tried to run has failed with a new error for me. The
job is a spin-orbit run on Silver. It runs the 6-state MCSCF and the 6
CI's just fine, then bugs out at the CI;HLSMAT,LS
To wit:
1PROGRAM * CI (Multireference internally contracted CI) Authors:
H.-J. Werner, P.J. Knowles, 1987
******************************
*** Spin-orbit calculation ***
******************************
Spin-orbit matrix elements
==========================
Wavefunction restored from record 3010.1 Symmetry=1 S=0.5 NSTATE=1
Wavefunction restored from record 3020.1 Symmetry=1 S=0.5 NSTATE=1
FILE 8 RECORD 4201 OFFSET= 0. NOT FOUND
Records on file 8
IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT
PREV PARENT MPP_STATE
1 4001 0. 3. sf 0
0 0 0
2 7000 3. 3219. sf 0
0 0 0
3 3700 3222. 3. sf 0
0 0 0
4 4002 3225. 3. sf 0
0 0 0
5 4000 3228. 3. sf 0
0 0 0
6 4101 3231. 504. sf 0
0 0 0
7 4301 3735. 30790. sf 0
0 0 0
8 5501 34525. 30790. sf 0
0 0 0
9 5401 67982. 2667. sf 0
0 0 0
10 5201 70649. 30790. sf 0
0 0 0
11 5601 101439. 504. sf 0
0 0 0
12 5301 101943. 30790. sf 0
0 0 0
13 5101 132733. 504. sf 0
0 0 0
? Error
? Record not found
? The problem occurs in readm
ERROR EXIT
CURRENT STACK: CIPRO MAIN
And then, after this in the ********************* DATASETS bit, there
*is* a record 4201, but it is in file 7, not 8 (why I'm guessing it
couldn't find it):
7 11 0.46 4001 7000 3700
4002 4000 4101 4301 3300 4401 4501
4201
8 13 0.70 4001 7000 3700
4002 4000 4101 4301 5501 5401 5201
5601 5301 5101
I know this isn't related to my unsolved LSINT bug in Molpro's Bugzilla
(bug 509) since this job does complete LSINT.
Any help on this one or should I submit to Bugzilla?
Matt
--
"And isn't sanity really just a one-trick pony, anyway? I mean,
all you get is one trick, rational thinking, but when you're good
and crazy, ooh ooh ooh, the sky's the limit!" -- The Tick
The Matt -- http://ucsub.colorado.edu/~thompsma/