[Pw_forum] Error optmizing doped graphene

[Giuseppe Mattioli]

Dear Bhushan

> The calculation has successfully completed on my local server without any
> error.

On mine too.

It is likely an issue arising from a compiler or a library error, and  
it is of course *very difficult* to correct, because we have no access  
to your hpc facility and such kind of debug is a really time-consuming  
task. I can only suggest you to ask the hpc system administrator, to  
tell him that an application is running fine on your local cluster  
when compiled with a given compiler and linked against a given set of  
libraries, and it is not on the hpc cluster.

HTH
Giuseppe

Quoting B S Bhushan <ecebhushan at gmail.com>:

> Dear Dr.Giuseppe and Dr. Lorenzo,
>
> The calculation has successfully completed on my local server without any
> error.
> However, I am not yet sure why I am getting the error on Supercomputer, and
> how to get rid of it.
>
> Thank you.
>
>
> On Mon, Oct 23, 2017 at 9:54 PM, B S Bhushan <ecebhushan at gmail.com> wrote:
>
>> Dear Dr. Giuseppe,
>>
>> I have already submitted the same job on a different machine (my local
>> server) and awaiting the result. So far I have not seen any error, yet I am
>> awaiting the final result.
>>
>> The error I posted was actually received when I tried to perform it using
>> a High Performance computing facility.
>>
>> I will let you know of the result from my local server.
>>
>>
>> On Mon, Oct 23, 2017 at 9:48 PM, B S Bhushan <ecebhushan at gmail.com> wrote:
>>
>>> Thank you very much for your support Dr. Lorenzo.
>>>
>>> I will try these and let you know the result.
>>>
>>> On Mon, Oct 23, 2017 at 9:07 PM, Lorenzo/Eric Paulatto <
>>> ericpaulatto at gmail.com> wrote:
>>>
>>>> Dear B S,
>>>>
>>>> I've had a look at your input, I see that the C-N distance is already
>>>> quite small at the beginning, and become even smaller after a couple of
>>>> iteration; definitely smaller that the core radius of the two
>>>> pseudopotentials used, which is a typical cause of  
>>>> diagonalisation problems.
>>>>
>>>> You should try using some harder pseudopotentials, I've attached two
>>>> hard pseudopotential fro mthe pslibrary of Andrea Dal Corso (do not forget
>>>> to cite), which should do the trick. Take care of converging the cutoff.
>>>> UPDATE: I'm not attaching the pseudos because they don't pass in the list,
>>>> I'm sending them privately in a minute
>>>>
>>>> Please let us know if this solves your problem!
>>>>
>>>> kind regards
>>>>
>>>> On 23/10/17 15:08, B S Bhushan wrote:
>>>>
>>>> Dear Dr. Lorenzo,
>>>>
>>>> I think the error is occurring in the 4th optimization step.
>>>> I have attached the output file for your reference.
>>>>
>>>>
>>>> Awaiting your kind response.
>>>> B S Bhushan
>>>> Ph.D Scholar,
>>>> ABV-IIITM Gwalior, India.
>>>>
>>>>
>>>>
>>>> On Mon, Oct 23, 2017 at 4:44 PM, Lorenzo Paulatto <paulatz at gmail.com>
>>>> wrote:
>>>>
>>>>> is it at the first structural relaxation step or later? I'm afraid that
>>>>> doing a vc-relax of a small supercell with a defect could cause an
>>>>> unphysical crunch
>>>>>
>>>>> On 21/10/17 18:52, B S Bhushan wrote:
>>>>>
>>>>> Dear Expert,
>>>>>
>>>>> I was getting the below error while trying to vc-relax a doped graphene.
>>>>> can you please suggest why is it occurring??
>>>>>
>>>>>
>>>>>      iteration #  9     ecut=    30.00 Ry     beta=0.70
>>>>>      Davidson diagonalization with overlap
>>>>>
>>>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>>> %%%%%%%%%%%%%%%%%%%
>>>>>      Error in routine  cdiaghg (261):
>>>>>       problems computing cholesky
>>>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>>> %%%%%%%%%%%%%%%%%%%
>>>>>
>>>>>      stopping ...
>>>>> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 22
>>>>> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 20
>>>>> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4
>>>>> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2
>>>>>
>>>>>
>>>>>
>>>>>
>>>>> Sincerely,
>>>>>
>>>>> B S Bhushan,
>>>>> Ph.D scholar,
>>>>> ABV-IIITM Gwalior, India.
>>>>>
>>>>>
>>>>> _______________________________________________
>>>>> Pw_forum mailing  
>>>>> listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>>>>>
>>>>>
>>>>> --
>>>>> Lorenzo Paulatto - Paris
>>>>>
>>>>>
>>>>> _______________________________________________
>>>>> Pw_forum mailing list
>>>>> Pw_forum at pwscf.org
>>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>>
>>>>
>>>>
>>>>
>>>> _______________________________________________
>>>> Pw_forum mailing  
>>>> listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>>
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>
>>>
>>



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>