Dear Prof. Blaha, Thanks for your clarification. Will you help me now how to locate the "libmpi_usempif08.so.40"
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 cray-mpich module instead of the intel module.? Venkatesh Postdoctoral Fellow, Department of Instrumentation and Applied Physics IISc Bangalore, India On Fri, Aug 6, 2021 at 12:18 PM Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > In any queuing system there is a way that your job gets to know which > nodes you have. > Then use a script to write the .machines file on the fly. Examples at: > > http://www.wien2k.at/reg_user/faq/ > > Am 8/6/21 um 8:12 AM schrieb venky ch: > > 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 > > <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> > 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 > > > Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.theochem.tuwien.ac.at> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > > > SEARCH the MAILING-LIST at: > > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > < > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > > > > > > > -- > > > -------------------------------------------------------------------------- > > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > > Email: bl...@theochem.tuwien.ac.at > > <mailto:bl...@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at > > <http://www.wien2k.at> > > WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at> > > > ------------------------------------------------------------------------- > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at <mailto: > Wien@zeus.theochem.tuwien.ac.at> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > > SEARCH the MAILING-LIST at: > > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > < > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > > > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > -- > Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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