Dear Prof. Blaha, Thank you for your reply.
Yes, I have also loaded the module intel in the job script. Further, I would like to know that If there is no way to get the nodelist from a HPC, then how one could write the .machines files to run the mpi parallelization. Is there any way to have a universal .machines file so that it runs in different types of clusters (a script that it automatically generates the content within the .machines file depending on the cluster environment) thanks Venkatesh Postdoctoral Fellow, Department of Instrumentation and Applied Physics IISc Bangalore, India On Fri, Aug 6, 2021 at 11:02 AM Peter Blaha <[email protected]> wrote: > You mentioned that you loaded the module intel when compiling wien2k. > > Did you also load this module when running the code ? > > PS: Please read the UG about k-point and mpi parallelization. > > Am 06.08.2021 um 06:50 schrieb venky ch: > > Dear Prof. Marks, > > > > Thanks for your reply. Before installing the Wien2k, I have loaded the > > module intel which drives me to the mpi path as defined in the > > WIEN2k_OPTIONS. Further, these switches "current:OMP_SWITCH:-qopenmp & > > current:OMP_SWITCHP:-qopenmp" are automatically selected. > > > > I would like to know, Is there any relation to the mentioned error and > > OMP_SWITCH. > > > > Do you suggest that I must install wien2k by loading the mpich module > > instead of the intel module.? > > > > thanks > > > > Venkatesh > > Postdoctoral Fellow, > > Department of Instrumentation and Applied Physics > > IISc Bangalore, India > > > > _______________________________________________ > > Wien mailing list > > [email protected] > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > > > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: [email protected] WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > ------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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