Re: [Wien] MPI Error while running lapw0_mpi

t everybody else has seen, and to think what nobody > else has thought" Albert Szent-Györgyi > > On Wed, Mar 23, 2022, 3:31 AM venky ch wrote: > >> Dear Wien2k users, >> >> I have successfully installed the wien2k.21 version in the HPC cluster. >> Howev

[Wien] MPI Error while running lapw0_mpi

Dear Wien2k users, I have successfully installed the wien2k.21 version in the HPC cluster. However, while running a test calculation, I am getting the following error so that the lapw0_mpi crashed. = /home/proj/21/phyvech/.bashrc: line 43: ulimit: stack size: cannot modify limit:

Re: [Wien] running wien2k using aprun command at Cray XC40

Prof. Marks, Thanks for your email. Due to the work from home option here, I am unable to catch them personally. However, I may be sure that I can make out the job script successfully which generates the .machines file as given below (for a total 132 irreducible k-points). Here are the details of

Re: [Wien] running wien2k using aprun command at Cray XC40

Dear Prof.Marks, The Cray admin here also doesn't know how to run the wien2k on the Cray system. I had also run the wien2k job as you suggested after generating a .machines file at the service nodes in the same job. the command used here is "aprun -j 1 -n 96 wien_run.sh" . I think things became

[Wien] running wien2k using aprun command at Cray XC40

Dear wien2k users, I would like to know how to run the wien2k_21.1 on the Cray XC40 system. I have installed wien2k successfully using the modules available at cray as given below. = module swap PrgEnv-cray PrgEnv-intel/6.0.9 module unload cray-libsci module load intel/19.0.5.281 module

Re: [Wien] unable to find the "x" executable path at Cray node

Dear Wien2k users, Sorry, it is my mistake in the jobscript. Now this error has been fixed. Please ignore this message thread. thanks Venkatesh Postdoctoral Fellow, Department of Instrumentation and Applied Physics IISc Bangalore, India On Thu, Aug 19, 2021 at 11:45 AM venky ch wrote

[Wien] unable to find the "x" executable path at Cray node

Dear Wien2k Users, While running the Job at service nodes at Cray XC 40, the wien2k calculations doesn"t find the executable path for "x". It is giving an error saying "/var//opt/cray/alps/spool/1018731/x: Command not found." But when I run the same at my folder terminal, it gave me correct

Re: [Wien] error while loading shared libraries libmpi_usempif08.so.40

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.

Re: [Wien] error while loading shared libraries libmpi_usempif08.so.40

On Fri, Aug 6, 2021 at 11:02 AM Peter Blaha 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 0

Re: [Wien] error while loading shared libraries libmpi_usempif08.so.40

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

[Wien] Will mpi parallelization need .machines file ?

Dear Wien2k users, I would like to understand the difference between the k-point parallelization and mpi parallelization. Simply, I can mention two different .machines file for respective parallelization as given below, For example, if I have 100 k-points and 50 CPUs , the .machines files would

[Wien] error while loading shared libraries libmpi_usempif08.so.40

Dear Wien2k users, I have successfully installed the Wien2k_21 version at the HPC cluster (CrayXC40) of my institute ( http://www.serc.iisc.ac.in/supercomputer/for-traditional-hpc-simulations-sahasrat/),. While running the parallel calculations there, I noticed a "lapw0_mpi: error" as given

Re: [Wien] errors @ wien2k_21.1 compilation

axy: >> "I think the problem, to be quite honest with you, >> is that you have never actually known what the question is." >> >> >> Dr. Gerhard H. Fecher >> Institut of Physics >> Johannes Gutenberg - Universi

Re: [Wien] errors @ wien2k_21.1 compilation

Dear Prof. Gavin, thanks for your email. I have installed the mkl library. But I don't notice any library "libc.so.6" in the entire local folder. But when I used to try "which icc", this leads to "/intel/oneapi/compiler/2021.3.0/linux/bin/intel64/icc" After I started compilation of Wien2k, I

Re: [Wien] errors @ wien2k_21.1 compilation

> Dr. Gerhard H. Fecher > Institut of Physics > Johannes Gutenberg - University > 55099 Mainz > ________ > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von venky > ch [chvenkatesh...@gmail.com] > Gesendet: Dienstag, 3.

Re: [Wien] errors @ wien2k_21.1 compilation

em. > > On Thu, Jul 29, 2021 at 10:25 AM venky ch > wrote: > >> >> Dear Prof. Marks, >> >> thanks for your reply. I have searched in the internet and tried to solve >> it. But yet it is not solved . Whenever I tried with " export >> LD_LIBRARY_