Sorry, it is not clear to me what you are asking.
As far as I know, BoltzTrap and the new BoltzTrap2 are 'serial' programs.
By "implement parallel BoltzTrap", are you asking about how to use the
WIEN2k parallel output from an scf calculation (run[sp]_lapw -p) with
BoltzTrap?
There is currently a gather_energy.pl script [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13418.html
] for combining the parallel energy files of WIEN2k into a serial one
that can be used with BoltzTrap.
Note that on the website at
http://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/
there is:
/"finally how to run Boltztrap in parallel mode?"-Muthu
/
/I am not sure you can run this is parallel. Unless you have a huge
number of tangled bands, you really shouldn’t need to. Further, if you
do have such a system, only consider the mobility of the bands near the
fermi energy as those will be the only ones participating in electronic
mobility (in general).-Levi/
Or are asking how to program the BoltzTrap source code to make parts of
it parallel?
If your trying to rewrite parts of the code to parallelize it, I think
Intel has some documentation for doing that with their ifort or icc
compilers. For example, see:
https://software.intel.com/en-us/mpi-developer-guide-linux-compiling-an-mpi-program
Some universities might have courses or hold seminars on programing for
code parallelization.
There should also be coding school companies that offer online courses.
If you happen to work for a software company, your company might be
paying one of those online coding schools to give you access to those
courses. Maybe, even some universities do that too. Your library or
department could likely tell you what is available to you. As an
example, the "High-performance Computing in C++" course website for
Pluralsight mentions it covers MPI and parallelization topics:
https://www.pluralsight.com/courses/cpp-high-performance-computing
However, I haven't taken the above course, so I cannot vouch for whether
it would be helpful or not for parallelizing the BolzTrap source code.
There may be a more appropriate course or tutorial that you could find
yourself somewhere else on the web.
On 10/29/2017 3:36 PM, Kamil Klier wrote:
I'd like to join this inquiry, with specifics on how to implement
parallel BoltzTrap and whether a link to graphic (ps ?) could be mads
available.
With thanks,
Kamil
On Sat, Oct 28, 2017 at 10:15 PM, Gavin Abo <gs...@crimson.ua.edu
<mailto:gs...@crimson.ua.edu>> wrote:
All,
Just curious, has anyone heard if the new BoltzTraP2 package will
remain a private code or if it is just not ready yet for public
release?
The BoltzTraP website
https://www.imc.tuwien.ac.at//forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap/
<https://www.imc.tuwien.ac.at//forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap/>
and the blank workshop conclusion slide at
http://susi.theochem.tuwien.ac.at/events/ws2017/
<http://susi.theochem.tuwien.ac.at/events/ws2017/>
don't seem to provide any hints about that.
Thanks in advance,
Gavin
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