Thank you so much for the help!
Xudong
On Thu, May 20, 2021 at 1:36 PM Peter Blaha
wrote:
> Of course, when you loaded some modules while wien2k was installed
> (compiled), you also need to load these modules when you USE wien2k.
>
> It is a "feature" of most supercomputers, that they have
As Laurence Marks mentioned, looking into all files you proposed, would
cost a couple of hours. You have to check these files yourself and solve
the problem or at least extract the most important information.
A few remarks:
> You need to link with the blacs library for openmpi.
I
Of course, when you loaded some modules while wien2k was installed
(compiled), you also need to load these modules when you USE wien2k.
It is a "feature" of most supercomputers, that they have installed many
different software products, but they are not usable for you. However,
using the
You MUST read your files yourself FIRST, and use some logic.
The files for lapw0/lapw1 you include indicate that you used ifort/icc for
the non-parallel parts. However, the parallel parts uses mpif90 which on
your system points to gfortran. You need to use the parallel version of
ifort, which is
Wien2k does not "require" libraries -- your environment does. The message
"libfftw3.so.3 cannot open.." is because of how you have things setup. Thus
this is something you have to resolve, sorry.
With respect to the other problem, I expect that lapw1 (or lapw0) failed;
sometimes run_lapw keeps
Thanks for your reply. I apologize for this missing information.
I thought these modules should be loaded automatically when installed
properly, that's why I assumed that there is a problem with the additional
library.
As for the first problem, if the modules are not loaded manually:
next is
You have not provided enough information for anyone to do more than make a
wild guess!
If there are issues with libraries, that is an issue with either or both
what you have in LD_LIBRARY_PATH and the modules. There is no magic about
Wien2k that is needed beyond standard -- which does not answer
Dear Wien2k developers,
I am running wien2k version 19.1 on a supercomputer with operating system
Cent OS8, fortran compiler gfortran (we also have ifort).
The purpose of my calculations is to use the TiC example to check if WIEN2k
is installed, compiled, and configured properly.
While running
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