First, I optimized the structure using LCAO code (ATK) on my local machine. Then I submitted the same for optimization on HPC.
It worked fine. HPC shown No error. On Tue, Oct 24, 2017 at 4:09 PM, Paolo Giannozzi <[email protected]> wrote: > It might also be a problem of tiny numerical differences, due to different > parallelization/compiler/libraries/phases of the moon, leading the code > to different execution patterns. It has always been hard to pinpoint the > origin of those errors. > > Paolo > > On Tue, Oct 24, 2017 at 10:45 AM, Giuseppe Mattioli < > [email protected]> wrote: > >> >> 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 <[email protected]>: >> >> > 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 <[email protected]> >> 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 <[email protected]> >> 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 < >> >>> [email protected]> 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 <[email protected] >> > >> >>>> 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 >> >>>>> [email protected]http://pwscf.org/mailman/listinfo/pw_forum >> >>>>> >> >>>>> >> >>>>> -- >> >>>>> Lorenzo Paulatto - Paris >> >>>>> >> >>>>> >> >>>>> _______________________________________________ >> >>>>> Pw_forum mailing list >> >>>>> [email protected] >> >>>>> http://pwscf.org/mailman/listinfo/pw_forum >> >>>>> >> >>>> >> >>>> >> >>>> >> >>>> _______________________________________________ >> >>>> Pw_forum mailing >> >>>> [email protected]http://pwscf.org/mailman/listinfo/pw_forum >> >>>> >> >>>> >> >>>> _______________________________________________ >> >>>> Pw_forum mailing list >> >>>> [email protected] >> >>>> 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: <[email protected]> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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