CCL: NBO+ECP GAMESS error
- From: Victor Rosas Garcia <rosas.victor%a%gmail.com>
- Subject: CCL: NBO+ECP GAMESS error
- Date: Mon, 25 Oct 2010 10:00:52 -0500
Sent to CCL by: Victor Rosas Garcia [rosas.victor],[gmail.com]
Hello everybody,
I am trying to run a Natural Energy Decomposition Analysis on an
RHF/LANL2DZdp wavefunction using GAMESS VERSION = 25 MAR 2010 (R2)
but the job crashes. The smallest case I have found that reproduces
the error is as follows:
$CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=ZMT NOSYM=1 $END
$CONTRL UNITS=ANGS PP=READ EXETYP=RUN $END
$INTGRL NOPK=1 $END
$BASIS EXTFIL=.TRUE. GBASIS=LANL2DZD $END
$NBO $END
$DEL NEDA END
NEDA (1,2) (3) END
$END
$DATA
LiCl..H2O...rhf/lanl2dzdp
C1
LI
CL 1 2.0993427
O 1 1.9020655 2
179.9605863
H 3 .9500458 1
126.3708465 2 178.7919157
H 3 .9500458 4
107.2871778 1 -179.9941078
$END
$ECP
NONE
CL-ECP GEN 10 2
5 -----
d
potential
-----
-10.0000000
1
94.8130000
66.2729170
2 165.6440000
-28.9685950
2
30.8317000
-12.8663370
2
10.5841000
-1.7102170
2
3.7704000
5 ----- s-d
potential
-----
3.0000000
0 128.8391000
12.8528510
1 120.3786000
275.6723980
2
63.5622000
115.6777120
2
18.0695000
35.0606090
2
3.8142000
6 ----- p-d
potential
-----
5.0000000
0 216.5263000
7.4794860
1
46.5723000
613.0320000
2 147.4685000
280.8006850
2
48.9869000
107.8788240
2
13.2096000
15.3439560
2
3.1831000
NONE
NONE
NONE
$END
which is basically an example from the NBO manual modified to use the
LANL2DZdp basis set. If I use the 6-31G* basis set, no problem. The
job fails with the following error message:
--------------
Fragment 1:
--------------
ECP ANGULAR
INTS......... 0.00 SECONDS
*** ERROR *** IN -DAWRIT- ROUTINE ON NODE 0
DAWRIT HAS REQUESTED A RECORD WITH LENGTH DIFFERENT THAN BEFORE - ABORT
FORCED.
DAF RECORD 92 NEW LENGTH
= 0 OLD LENGTH
= 162
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Mon Oct 25 08:16:00 2010
580000 WORDS OF DYNAMIC MEMORY USED
STEP CPU TIME = 0.00 TOTAL CPU TIME
= 1.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.4
SECONDS, CPU UTILIZATION IS 82.22%
ddikick.x: application process 0 quit unexpectedly.
ddikick.x: Sending kill signal to DDI processes.
ddikick.x: Execution terminated due to error(s).
so the NBO analysis has no problem, it fails only on reaching the NEDA
part. Looking through the CCL archives, I found a message from 2002
(http://ftp.ccl.net/chemistry/resources/messages/2002/05/27.005-dir/index.html)
with an almost identical problem, but I have not located any responses
to it.
Any ideas?
Victor