[molpro-user] LT-DF-LCC2

[Lee E.P.F.]

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