Fortran runtime error in TDDFT excited state energies

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xiongyan21
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Fortran runtime error in TDDFT excited state energies

Post by xiongyan21 » 10 Nov 2014, 04:39

In TDDFT excited state energies calculation, the following error message appeared when starting in Dynamic Property Section (RESPONS)

Fortran runtime error: Bad integer for item 2 in list input
Error in dalton.x, exit code 2


The input is
*DALTON INPUT
.RUN RESPONSE
**WAVE FUNCTIONS
.DFT
Combine Slater=1 Becke=1 VWN=1 P86c=1
*SCF INPUT
.THRESH
1.0D-06
**RESPONSE
*LINEAR
.TDA
.SINGLE RESIDUE
.DIPLEN
.ROOTS
3
**END OF INPUT

By the way, the calculation of this molecule with TDDFT has been very successful by GAMESS.


Test tddft_tda has passed successfully, the result is
...
...@ Excited state no: 3 in symmetry 1 ( A )
----------------------------------------------

@ Excitation energy : 0.35974342 au
@ 9.7891164 eV; 78954.553 cm-1; 944.50620 kJ / mol

@ Total energy : -76.065645 au

@ Operator type: XDIPLEN
@ Oscillator strength (LENGTH) : 3.04377124E-28 (Transition moment : 3.56250273E-14 )

@ Operator type: YDIPLEN
@ Oscillator strength (LENGTH) : 8.99686711E-02 (Transition moment : 0.61248415 )

@ Operator type: ZDIPLEN
@ Oscillator strength (LENGTH) : 9.63130230E-32 (Transition moment : -6.33711675E-16 )
Last edited by xiongyan21 on 10 Nov 2014, 06:26, edited 2 times in total.

taylor
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Re: Fortran runtime error in TDDFT excited state energies

Post by taylor » 10 Nov 2014, 05:20

And the molecule you are running is...?

Does it not seem prudent to provide us with all the information about your calculation?

Best regards
Pete
P.S. if indeed you have uploaded your input files, I do not see them.

xiongyan21
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Re: Fortran runtime error in TDDFT excited state energies

Post by xiongyan21 » 10 Nov 2014, 10:38

The parallel and sequential runs for the molecule without symmetry all have been OK, but the error still appears for it with symmetry.

xiongyan21
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Re: Fortran runtime error in TDDFT excited state energies

Post by xiongyan21 » 11 Nov 2014, 10:35

It is also the case for b3lyp.
Last edited by xiongyan21 on 11 Nov 2014, 12:02, edited 1 time in total.

taylor
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Re: Fortran runtime error in TDDFT excited state energies

Post by taylor » 11 Nov 2014, 10:43

I think if you were to spend the time needed to read various postings in this forum and the extensive documentation in the manual about symmetry in Dalton, you would find that many, many of your confusions would be answered. It was quite clear already that the program was detecting symmetry and your input was not accounting for this, but the prospects of getting help when you have not spent any time reading about this are limited --- we have answered these questions so many times in these forums, on top of the extensive documentation, that few people are prepared to invest the same effort over and over again.

Let me repeat again what has been said multiple times. A request along the lines of "this doesn't work" that is not even accompanied by the input files: well, how are we to know what the problem is? Don't you think if you are asking other people for assistance you could at least take the trouble to upload all the files?

Best regards
Pete

xiongyan21
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Re: Fortran runtime error in TDDFT excited state energies

Post by xiongyan21 » 11 Nov 2014, 13:20

The input is
*DALTON INPUT
.RUN RESPONSE
**WAVE FUNCTIONS
.DFT
Combine Slater=1 Becke=1 VWN=1 P86c=1
*SCF INPUT
.THRESH
1.0D-06
**RESPONSE
*LINEAR
.TDA
.SINGLE RESIDUE
.DIPLEN
.ROOTS
3
**END OF INPUT
This has already been given from the beginning.
Best regards!

janus
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Re: Fortran runtime error in TDDFT excited state energies

Post by janus » 11 Nov 2014, 14:33

No, you have not included the molecular input file ;)

Since you write that the tddft_tda test case passes successfully (btw, I hope you're aware that you're asking for the Tamm-Dancoff approx. to TDDFT? --- see the documentation), the problem most likely has nothing at all to do with the dalton input as your input is identical to that of the test case...

Cheers,
Janus

xiongyan21
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Re: Fortran runtime error in TDDFT excited state energies

Post by xiongyan21 » 11 Nov 2014, 15:07

Thanks very much for your reply.
From GAMESS, I have understood that TDA may not work for a combination of the functional chosen and the molecule studied.
For this molecule, the error still appears when .TDA has been removed.
Best Regards!
Last edited by xiongyan21 on 11 Nov 2014, 16:11, edited 1 time in total.

janus
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Re: Fortran runtime error in TDDFT excited state energies

Post by janus » 11 Nov 2014, 15:58

Listen, if you're not willing to attach a molecular input, we cannot help you?

Also, what exactly are you interested in calculating? The dalton input you posted above will give you excitation energies, but now you're talking about two-photon absorption?

Cheers,
Janus

xiongyan21
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Re: Fortran runtime error in TDDFT excited state energies

Post by xiongyan21 » 11 Nov 2014, 16:10

Sorry for the wrong spelling, that is TDA.

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magnus
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Re: Fortran runtime error in TDDFT excited state energies

Post by magnus » 11 Nov 2014, 19:12

It is impossible to help with so little information, so please attach the dalton output file, standard output and standard error. In the future please follow the guidelines shown here http://daltonprogram.org/forum/viewtopic.php?f=9&t=10 when asking for help.

sonco
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Re: Fortran runtime error in TDDFT excited state energies

Post by sonco » 12 Nov 2014, 09:30

I think the problem in your calculation that does not pass is that you run it with symmetry activated in the MOL file (molecule.inp),
but in the DAL file (dalton.inp) you did not account for this when you specify the number of roots you want by
.ROOTS
3

The above input is valid if you don't have symmetry, as it will give you 3 roots in A1 (the only irrep you have in C1)
When the molecule has symmetry (say, for example, C2v) then you need to specify the number of roots in EACH irrep.
In the C2v case, for example, you'll have 4 irreps A1, B1, B2, and A2, and you'll have to specify this in the DAL (or dalton.inp) file
for example
.ROOTS
3 1 2 1

where each number is the number of excited states in a specific irrep.

Check at the beginning of the failing output file how many irreps you have and in which order they come and adapt the DAL file accordingly to the number of roots you want
for the specific irreducible representation.

I hope this solves your problem
All the best
Sonia

xiongyan21
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Re: Fortran runtime error in TDDFT excited state energies

Post by xiongyan21 » 12 Nov 2014, 13:01

Thank you very much, Dr. Coriani
This is really a problem I have not detected.
Now, the run without mpirun works.
For a mpirun, although the process proceeds, there is a mistake, e.g., Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation, in the bash.
The mpirun gets the same results, but has the following in the bash

===
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 1122 RUNNING AT
= EXIT CODE: 136
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES

Finally, if the symmetry is employed, the results have large errors. Of course, the change of the related parameters may improve this.

Very Best Regards!
Last edited by xiongyan21 on 21 Nov 2014, 05:02, edited 7 times in total.

xiongyan21
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Re: Fortran runtime error in TDDFT excited state energies

Post by xiongyan21 » 12 Nov 2014, 13:02

xiongyan21 wrote:Thank you very much, Dr Coriani.
This is really a problem I have not detected.
Now, the run without mpirun works.
For a mpirun, although the process proceeds, there is a mistake, e.g., Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation, in the bash.
Very Best regards!

sonco
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Re: Fortran runtime error in TDDFT excited state energies

Post by sonco » 12 Nov 2014, 17:32

Dear Xiong Yan,

could you please send us the MOLECULE.INP file? Without it, we cannot rerun your calculation and
verify what you mean by "if the symmetry is employed, the results have large errors" and what is generating
the error message with mpirun.
If you do not feel like posting the mol file on the forum, you can send it directly to me
at coriani@units.it. It will only be used for testing.

Thanks & best regards
Sonia

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