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
