[molpro-user] CIPT2 segmentation violation

[Jacky LIEVIN]

Dear all,

I get an unexpected segmentation violation error in the first CIPT2 calculations of the input below.
The calculation converges properly and the ci vectors are printed, but the job crashes before printing the energy results.
Surprisingly, the second CIPT2 calculation terminates normally. The only difference is the number of core orbitals  (10 and 12 in the first and second calculation, respectively).

Please note that the error message is different when running a sequential or mpi calculation:
sequential:
Received signal 11 Segmentation violation
0:fehler:Received an Error in Communication
application called MPI_Abort(comm=0x84000000, 1) - process 0

mpi:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
molpro_initial.ex  0000000004A1C5C1  Unknown               Unknown  Unknown
molpro_initial.ex  0000000004A1AD17  Unknown               Unknown  Unknown
molpro_initial.ex  00000000049A7E94  Unknown               Unknown  Unknown

Many thanks for any advice or comments

Jacky

***,cipt2                                         
memory,500,M                                      
basis=VDZ                                        
        geometry= {7
  1  1  0.0053
 C          0.0000000000        0.0000000000       -3.2562129132
 C          0.0000000000        0.0000000000       -2.0296033386
 H          0.0000000000        0.0000000000       -4.3284842729
 C          0.0000000000        0.0000000000       -0.6586947557
 C          0.0000000000        0.0000000000        0.6014520701
 C          0.0000000000        0.0000000000        1.9862803722
 N          0.0000000000        0.0000000000        3.1899819218
                  }
 hf
{casscf                                           
closed,12,0;occ,13,4,4                              
wf,37,2,1;state,1                                 
wf,37,3,1;state,1                                 
canonical                                       
expec2,lzz}                                       
{cipt2;                
core,10;closed,12;occ,13,4,4                       
wf,37,2,1;state,1}
{cipt2;                
core,12;closed,12;occ,13,4,4                       
wf,37,2,1;state,1}.

_____________________________________ 
Prof. Jacky Liévin
Service de Chimie Quantique et Photophysique
Université Libre de Bruxelles, CPi 160/09
50 av F.D. Roosevelt
B-1050 Bruxelles
Belgium
_____________________________________

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