[molpro-user] LT-DF-LCC2 problem
Andy May
MayAJ1 at cardiff.ac.uk
Fri Mar 25 10:04:11 GMT 2011
Attila,
Your installation is 2009.1.32, and I also see this problem with this
version. It is fixed in the 2010.1. Please upgrade your Molpro
installation - you already have access to 2010.1 as a free upgrade to
2009.1.
Best wishes,
Andy
On 24/03/11 19:27, Attila Bende wrote:
> Dear Andy,
>
> Thank you very much for your answer.
> Please, find enclosed my job fin files. I tried using the same input
> as it is show in the manual, as well as I included an extra keyword of
> "exfile=6100.2".
> In the first case the program stops a little bit earlier than in the
> second case. I put also the CONFIG file.
>
> Thank you for your help
> Attila
>
> 2011/3/24 Andy May<MayAJ1 at cardiff.ac.uk>:
>> 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).
>>>
>>> ___________________________________________________________________________________
>>>
>>
>
>
>
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