[molpro-user] LT-DF-LCC2

[Daniel Kats]

Dear Edmond

I doubt that a 5 atom-molecule is too large for a local calculation, so  
it's probably a bug.
The calculation breaks by (or after) determination AO blocks in DF-LCC2.
Could you provide your input file?

Best wishes

Daniel

Am 22.07.2011, 17:05 Uhr, schrieb Lee E.P.F. <E.P.Lee at soton.ac.uk>:

> Dear Users,
>
> I want to use the LT-DF-LCC2 method to calculate the excitation energies  
> to some low-lying excited states of a closed-shell molecule. Just  
> following the example given in the online manual, my simple attempt  
> stops at the following point:
>
>  Connectivity matrix generated. Maximum coordination:      3
>  Block  1  Center=  1  Type=1
>  Block  2  Center=  2  Type=1
>  Block  3  Center=  3  Type=1
>  Block  4  Center=  4  Type=1
>  Block  5  Center=  5  Type=1
> Block   2 (center  2) added to block   1 (center=  1) type=1
>  Block   4 (center  4) added to block   3 (center=  3) type=1
>  Block   5 (center  5) added to block   1 (center=  1) type=1
>
>  BLOCK  GROUP  CENTER  MINL  IDIM  ITYP
>     1      1      1      0    24     1
>     1      2      1      1    24     1
>     1      3      1      2    24     1
>     1      4      2      0    24     1
>     1      5      2      1    24     1
>     1     12      5      0    24     1
>     1     13      5      1    24     1
>    2      6      3      0    28     1
>     2      7      3      1    28     1
>     2      8      3      2    28     1
>     2      9      4      0    28     1
>     2     10      4      1    28     1
>     2     11      4      2    28     1
>
>
>
> There is no error message. The .o file gives the following (I am using  
> molpro2010.1 and have requested 12 processors for the job):
>
> 0:Segmentation Violation error, status=: 11
> (rank:0 hostname:magellan pid:7046):ARMCI DASSERT fail.  
> signaltrap.c:SigSegvHandler():301 cond:0
> 1:Segmentation Violation error, status=: 11
> (rank:1 hostname:magellan pid:7047):ARMCI DASSERT fail.  
> signaltrap.c:SigSegvHandler():301 cond:0
> 2:Segmentation Violation error, status=: 11
> (rank:2 hostname:magellan pid:7048):ARMCI DASSERT fail.  
> signaltrap.c:SigSegvHandler():301 cond:0
> 3:Segmentation Violation error, status=: 11
> (rank:3 hostname:magellan pid:7049):ARMCI DASSERT fail.  
> signaltrap.c:SigSegvHandler():301 cond:0
> 4:Segmentation Violation error, status=: 11
> (rank:4 hostname:magellan pid:7050):ARMCI DASSERT fail.  
> signaltrap.c:SigSegvHandler():301 cond:0
> 5:Segmentation Violation error, status=: 11
> (rank:5 hostname:magellan pid:7051):ARMCI DASSERT fail.  
> signaltrap.c:SigSegvHandler():301 cond:0
> 6:Segmentation Violation error, status=: 11
> (rank:6 hostname:magellan pid:7052):ARMCI DASSERT fail.  
> signaltrap.c:SigSegvHandler():301 cond:0
> 7:Segmentation Violation error, status=: 11
> (rank:7 hostname:magellan pid:7053):ARMCI DASSERT fail.  
> signaltrap.c:SigSegvHandler():301 cond:0
> 8:Segmentation Violation error, status=: 11
> (rank:8 hostname:magellan pid:7054):ARMCI DASSERT fail.  
> signaltrap.c:SigSegvHandler():301 cond:0
> 9:Segmentation Violation error, status=: 11
> (rank:9 hostname:magellan pid:7055):ARMCI DASSERT fail.  
> signaltrap.c:SigSegvHandler():301 cond:0
> 10:Segmentation Violation error, status=: 11
> (rank:10 hostname:magellan pid:7056):ARMCI DASSERT fail.  
> signaltrap.c:SigSegvHandler():301 cond:0
> 11:Segmentation Violation error, status=: 11
> (rank:11 hostname:magellan pid:7057):ARMCI DASSERT fail.  
> signaltrap.c:SigSegvHandler():301 cond:0
> Last System Error Message from Task 0:: Numerical result out of range
> MPI: On host magellan, Program  
> /usr/local/Chem-Apps/Molpro2010.1/lib/molprop_2010_1_Linux_ia64_i8/molprop_2010_1_Linux_ia64_i8.exe,  
> Rank 0, Process 7046 called MPI_Abort(<communicator>, 0)
>
> MPI: --------stack traceback-------
> Last System Error Message from Task 1:: Numerical result out of range
> Last System Error Message from Task 2:: Numerical result out of range
> Last System Error Message from Task 3:: Numerical result out of range
> Last System Error Message from Task 4:: Numerical result out of range
> Last System Error Message from Task 5:: Numerical result out of range
> Last System Error Message from Task 6:: Numerical result out of range
> Last System Error Message from Task 7:: Numerical result out of range
> Last System Error Message from Task 8:: Numerical result out of range
> Last System Error Message from Task 9:: Numerical result out of range
> Last System Error Message from Task 10:: Numerical result out of range
> Last System Error Message from Task 11:: Numerical result out of range
> sh: line 1: idb: command not found
>
> MPI: -----stack traceback ends-----
> MPI: MPI_COMM_WORLD rank 0 has terminated without calling MPI_Finalize()
> MPI: aborting job
>
> Is my calculation too big ? Any help will be gratefully appreciated.
>
> Regards,
> Edmond Lee
>
>
>
>
>
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-- 
Dr. Daniel Kats
School of Chemistry
University of Bristol
Bristol BS8 1TS, UK