Recompile with LI, since mpirun is supported (after loading the proper mpi).
PS: Ask them if -np and -machinefile is still possible to use. Otherwise
you cannot mix k-parallel and mpi parallel and for sure, for smaller
cases it is a severe limitation to have only ONE mpi job with many
Dear Prof. Peter Blaha and WIEN2k users,
Thank you for your assistances.
Here it is the admin reply:
- mpirun/mpiexec command is supported after loadin propper module ( I
suggest openmpi/4.1.0 with gcc 6.2.0 or icc )
- you have to describe needed resources (I suggest : --nodes and
wrong list (not second list).
The message says:
See testsuite/test-suite.log
Please report to li...@tddft.org
This is the Wien2k list. While there is a small chance someone can help,
you are fundamentally posting to the second list.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to
Hello,
I could not install the libxcx-5.1.2 software correctly for wien2k. I am
getting the error showed below. I could not solve this problem.
I am using mkl library.
Thank you in advance for your help.
I used the command below.
./configure CC=c99 FC=ifort -prefix=/.
make
make check (I am
Of course we cannot correct your input file without any details. It
might be that your struct file for an AFM setup is wrong too.
I suggest that you do a normal spinpolarized calculation (runsp_lapw).
Make sure that your case.insp file is properly initialized. You should run
instgen -ask
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