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

[Lorenzo Lodi]

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}
>

-------------- next part --------------
***, Calculation for NaH --- Input for MOLPRO 2012
MEMORY,     500.00, M
GEXPEC, DM, REL, DARW, MASSV
GTHRESH, ZERO=5.e-13, TWOINT=5.e-13, ENERGY=2.e-9, GRADIENT=1.e-3, ORBITAL=2.e-6, CIVEC=1.e-5, COEFF=1.e-5, PRINTCI=0.01
GPRINT, DISTANCE, ANGLES, VARIABLE

basis={default, cc-pVDZ}


r=   2.90000000


geometry = {Na; H, Na, r}

{MCSCF; ACCURACY, ENERGY=5.e-10; MAXITER, 25;
 OCC, 6,2,2,0; CLOSED,3,1,1,0 ; FROZEN,3,1,1,0;
 WF, ELEC=12, SYM=1, SPIN=0; STATE,1; LQUANT,0;
 EXPEC2, LXX,LYY,LZZ
}

{MRCI; OCC, 6,2,2,0; CLOSED,3,1,1,0; CORE,1,0,0,0; WF, ELEC=12, SYM=1; STATE,1; SAVE,3001.1}

{MCSCF; ACCURACY, ENERGY=5.e-10; MAXITER, 25;
 OCC, 6,2,2,0; CLOSED,3,1,1,0 ; FROZEN,3,1,1,0;
 WF, ELEC=12, SYM=1, SPIN=0; STATE,2; LQUANT,0,0; WEIGHT,0.1,1
 EXPEC2, LXX,LYY,LZZ
}

{MRCI; OCC, 6,2,2,0; CLOSED,3,1,1,0; CORE,1,0,0,0; WF, ELEC=12, SYM=1; STATE,1,2; SAVE,3101.1}

{MRCI; TRANS, 3001.1, 3101.1, BIORTH,DMZ}


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