[molpro-user] Segmentation fault when computing MRCI transition dipoles

[Alexander Mitrushchenkov]

Lorenzo,

The problem was caused by overoptimization of src/mrci/citra_conf.F by 
ifort. You need to lower optimization level to -O1 to get it working. In 
the official version you need, I guess, to include this file to OPT1 
list (in CONFIG), and in development you need to add 
"citra_conf_FLAGS=-O1" line into CONFIG. Do not forget to touch the file 
and remake. This is just in case you are in a hurry, will will make 
proper fixes eventually.

Best wishes,

Sasha

Le 09/07/2014 19:24, Lorenzo Lodi a écrit :
> I tried with another compile of molpro 2012 (compiled with the Intel
> compiler,  while the version giving seg faults was compiled with (I
> think) gfortran; I don't know the details because it was done by the
> system administrator) and the input actually ran fine. However, soon
> thereafter I encountered more problems. The attached input crashes with
> this error message:
>
> 1PROGRAM * CI (Multireference internally contracted CI)     Authors:
> H.-J. Werner, P.J. Knowles, 1987
>
>
>     Transition moment calculation
>     =============================
>
>   =============================================================================
>   |  Orbitals are different, transformation to biorthogonal orbitals is
> used |
>   =============================================================================
>   1PROGRAM * CITRA (MRCI wavefunction orbital transformation)  Author :
> A.O.Mitrushenkov, 2005
>
>   READM: TRYING TO READ BEYOND RECORD BOUNDARY:
>   RECORD     4101.8  EXTENSION= 1  OFFSET=      27048.  ADDRESS=
> 37091.  LEN=        2112  LENREST=         252
>
>   Records on file 8
>
>   IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT
> PREV   PARENT  MPP_STATE
>     1    4001  ciinti       4096.      546.         df          4
> 0      0      0
>     2    7000               4642.      195.         df          0
> 0      0      0
>     3    4000  ciint        4837.     1436.         df          0
> 0      0      0
>     4    4001  ciinti       6273.     2326.         df          0
> 1      1      0
>     5    4002  refe         8599.     1436.         df          0
> 0      0      0
>     6    3700  ref         10035.        8.         df          0
> 0      0      0
>     7    4101  MRCI        10043.    28908.         df          0
> 0      0      0
>     8    4301              38951.     2082.         df          0
> 0      0      0
>   
> Last System Error Message from Task 0:: Inappropriate ioctl for device
>
>
>
>
> On 09/07/14 08:48, Alexander MITRUSHCHENKOV wrote:
>> Lorenzo,
>>
>> Could you provide full input/output (maybe CONFIG as well)? I have no
>> problem running your input with both 2012 and development versions.
>>
>> Best,
>>
>> Sasha
>>
>> Le 08/07/2014 16:01, Lorenzo Lodi a écrit :
>>> basis={default, cc-pVDZ}
>>> r = 3.5
>>> geometry={Na; H, Na, r}
>>> {MCSCF; OCC,6,2,2,0; CLOSED,3,1,1,0; FROZEN,0,0,0,0; WF,
>>> elec=12,sym=1,spin=0; STATE,1; LQUANT,0}
>>> {MRCI ; OCC,6,2,2,0; CLOSED,3,1,1,0; CORE,3,1,1,0  ; WF,
>>> elec=12,sym=1,spin=0; STATE,1; SAVE, 3001.1}
>>> {MCSCF; OCC,6,2,2,0; CLOSED,3,1,1,0; FROZEN,0,0,0,0; WF,
>>> elec=12,sym=1,spin=0; STATE,2; LQUANT,0,0; WEIGHT,0.1, 1}
>>> {MRCI ; OCC,6,2,2,0; CLOSED,3,1,1,0; CORE  ,3,1,1,0; WF,
>>> elec=12,sym=1,spin=0; STATE,1,2; SAVE, 3101.1}
>>> {MRCI; TRANS, 3001.1, 3101.1, BIORTH,DMZ}


-- 
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov at u-pem.fr