[molpro-user] LT-DF-LCC2 problem

[Andy May]

Attila,

I see no such problems when running the job. Please could you send the 
full output file for me to compare, and also the CONFIG file if this was 
a Molpro build from source?

Best wishes,

Andy

On 23/03/11 14:47, Attila Bende wrote:
> Dear Molpro Users,
>
> I tried to run the test job file (page 231 from the manual) for the
> five lowest singlet excited states of water molecule using the
> LT-DF-CC2 method.
> Unfortunately, after the DF-CIS calculation my test job fails.
> Can somebody help me?
>
> Many thanks
> Attila
>
> Here is the last few row of my output:
> _____________________________________________________
> ------------------------------------------------
>   -------- TIME FOR DF-CIS =      0.02 sec--------
>   ------------------------------------------------
>   nstates_eom=                     5
>   DO MULTIDOM!
>   ioff_W=                     0
>
>   symmetry=1, deleted functions    5 of   24
>
>
>   Thresholds for DF-LCC2 LR:  THRAO= 1.0D-10 THRMO= 1.0D-09 THROV=
> 1.0D-12 THRSW= 1.0D-05 THRPROD= 1.0D-09
>
>   Fitting basis: CC-PVDZ-MP2FIT
>   Number of fitting functions:               84
>   Number of blocks in AO basis:               1
>   Minimum block size:                        24
>   Maximum block size:                        24
>   Average block size:                        24
>   Number of groups in AO basis:               7
>   Number of shells in AO basis:              24
>
>   ioff_updom_LT=                   118
>   n_q=                     3
>   reserved:   8113.00000000000                          6                  2750
>                       2
>
>
>   LTDFLCC2 FOR  5 SINGLET EXCITED STATES OF SYMMETRY 1    ST  1  2  3  4  5
>
>     5 DF-CIS vector(s) will be used in Pspace
>   omegamin,omegamax=  0.244156173720764       0.670336722451001
>   determine 1 Laplace point!
> Time for ea-ei and sort=      0.00
>   R_interval=   15.4843480607052
>   *fordeck laplace_points $Revision: 2008.3 $
>   starting guesses: Hackbusch, JCP, 129, 044112 (2008)
>       -----   START SIMPLEX   -----
>   funct=  4.299429362159502E-003
>
>   SIMPLEX final minimum  =         0.004299429   convergence =
>    0.40E-15 in     52 iterations
>
>                      exp.fact.           weights
>   SIMPLEX              0.27396           0.80590
>   determine Laplace points!
> Time for ea-ei and sort=      0.00
>   R_interval=   15.4843480607052
>   *fordeck laplace_points $Revision: 2008.3 $
>   starting guesses: Hackbusch, JCP, 129, 044112 (2008)
>       -----   START SIMPLEX   -----
>   funct=  8.686642373359973E-007
>
>   SIMPLEX final minimum  =         0.000000869   convergence =
>    0.00E+00 in    400 iterations
>
>                      exp.fact.           weights
>   SIMPLEX              0.11415           0.30312
>   SIMPLEX              0.70719           0.97571
>   SIMPLEX              2.51656           3.15502
>   len_exdominf=                     0                     0
>   changes in domains (1:from old, 2:from new)
>     2.1   0.000
>     3.1   0.000
>     4.1   0.000
>     5.1   0.000
>   in multi_save_olddom
>   ioff_W=                  3330
>   len_exdominf=                     0                     0
>   changes in domains (1:from old, 2:from new)
>     2.1   0.000
>     3.1   0.000
>     4.1   0.000
>     5.1   0.000
>   in multi_save_olddom
>   ioff_W=                  3330
>   len_exdominf=                     0                     0
>   changes in domains (1:from old, 2:from new)
>     2.1   0.000
>     3.1   0.000
>     4.1   0.000
>     5.1   0.000
>   in multi_save_olddom
>   ioff_W=                  3330
>   len_exdominf=                     0                     0
>   changes in domains (1:from old, 2:from new)
>     2.1   0.000
>     3.1   0.000
>     4.1   0.000
>     5.1   0.000
>   in multi_save_olddom
>   ioff_W=                  3330
>   len_exdominf=                     0                     0
>   changes in domains (1:from old, 2:from new)
>     2.1   0.000
>     3.1   0.000
>     4.1   0.000
>     5.1   0.000
>   in multi_save_olddom
>   ioff_W=                  3330
>   energ_f=  0.570336722451001
>   len_exdominf=                     0                     0
>   reserve   3330.00000000000        3340.00000000000
>
>   Iter. Vector     |HC-EC|         E_new-E_old   Excitation energy
> Total energy
>
>   Size of doubles vector                          0.000  B
>   FULLD=                     2
>   set state=                     2
>   nstrong1,ioff_eomdomd=                     0                     0
>
>   Number of N-1 electron functions:               4
>   Number of N-2 electron functions:               0
>   Number of singly external CSFs:                96
>   Number of included doubly external CSFs         0
>   Number of neglected doubly external CSF         0
>   Total number of included CSFs:                 97
>   NBatch in df_llcc2_membatch=  1
>   n_jpair=                     0
>
>   symmetry=1, deleted functions    5 of   24
> 0:0:nga_create_config:ga_set_data:wrong dimension specified:: 0
> (rank:0 hostname:aragon08 pid:31796):ARMCI DASSERT fail.
> armci.c:ARMCI_Error():260 cond:0
>    0: ARMCI aborting 0 (0).
> 3:3:nga_create_config:ga_set_data:wrong dimension specified:: 0
> (rank:3 hostname:aragon08 pid:31799):ARMCI DASSERT fail.
> armci.c:ARMCI_Error():260 cond:0
>    3: ARMCI aborting 0 (0).
> ___________________________________________________________________________________
>