pyTBT can only be runned in threaded parallelism if you have a threaded numpy/blas installation you can run it using several cores. It does not support MPI parallelism.
For the eigenchannel calculation you need to figure out what you want to plot. The eigenchannel can reveal symmetries in the junction in which case it might only be necessary to use the Gamma point eigenchannel. I would suggest you to "play" with the eigenchannels to get a feel for it :) 2015-05-06 8:12 GMT+02:00 ganesh sivaraman <[email protected]>: > Hi Nick , > > I have managed to start up the new version of Inelastica. Can PyTBT be > run in parallel ? > > also for eigenchannel is calculation do i have to match the a1, a2 > k-points that i had used for transmission convergence ? > > On Thu, Apr 23, 2015 at 11:15 PM, Nick Papior Andersen < > [email protected]> wrote: > >> I guess you are mixing intel compiled stuff with gnu compiled stuff. >> Do you have intel compiled numpy/python? It sure seems like it as >> libimf.so is a library from the intel compiler suite. >> Do you have a module to load intel, or do you manually source the intel >> file when needing the intel compiler? >> >> Do not mix compilers etc. >> >> You should be able to do this instead, provided that you have sourced the >> intel variable file. >> python setup.py clean >> python setup.py install --compiler=intelem --fcompiler=intelem >> --prefix=~/.local >> (do not call build, it should be performed automatically). >> >> >> 2015-04-23 23:05 GMT+02:00 ganesh sivaraman <[email protected]>: >> >>> I see...there are some contradictions . >>> >>> >>> gcc version 4.8.1 20130909 [ >>> >>> >>> >>> ldd /home/ganesh/.local/lib/python2.7/site-packages/ >>> Inelastica/F90helpers.so >>> >>> linux-vdso.so.1 (0x00007ffe4939e000) >>> >>> libpython2.7.so.1.0 => /usr/lib64/libpython2.7.so.1.0 >>> (0x00002b36f3ff6000) >>> >>> libifport.so.5 => not found >>> >>> libifcore.so.5 => not found >>> >>> libimf.so => not found >>> >>> libsvml.so => not found >>> >>> libm.so.6 => /lib64/libm.so.6 (0x00002b36f43a5000) >>> >>> libintlc.so.5 => not found >>> >>> libpthread.so.0 => /lib64/libpthread.so.0 (0x00002b36f46a8000) >>> >>> libc.so.6 => /lib64/libc.so.6 (0x00002b36f48c6000) >>> >>> libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00002b36f4c74000) >>> >>> libdl.so.2 => /lib64/libdl.so.2 (0x00002b36f4e8b000) >>> >>> libutil.so.1 => /lib64/libutil.so.1 (0x00002b36f508f000) >>> >>> /lib64/ld-linux-x86-64.so.2 (0x00002b36f3bb9000) >>> >>> >>> >>> On Thu, Apr 23, 2015 at 10:59 PM, Nick Papior Andersen < >>> [email protected]> wrote: >>> >>>> Please supply this: >>>> gcc --version >>>> gfortran --version >>>> >>>> And >>>> >>>> ldd >>>> /home/ganesh/.local/lib/python2.7/site-packages/Inelastica/F90helpers.so >>>> >>>> >>>> 2015-04-23 22:43 GMT+02:00 ganesh sivaraman <[email protected]>: >>>> >>>>> Hi Nick, >>>>> >>>>> Please find the attachment for the same . I have included both >>>>> building and install . >>>>> >>>>> On Thu, Apr 23, 2015 at 10:25 PM, Nick Papior Andersen < >>>>> [email protected]> wrote: >>>>> >>>>>> There should be another error message associated with the python >>>>>> installation. >>>>>> Please provide that. >>>>>> >>>>>> I.e. try and reinstall inelastica, but pipe the output (plus stderr) >>>>>> to a file and send that file. >>>>>> >>>>>> To pipe stderr to stdout do: >>>>>> python setup.py install 2>&1 > debug.out >>>>>> >>>>>> >>>>>> >>>>>> 2015-04-23 22:18 GMT+02:00 ganesh sivaraman <[email protected]>: >>>>>> >>>>>>> Hi, >>>>>>> >>>>>>> I have this strange error . I don't quiet understand it . Isee that >>>>>>> new pyTBT has pdos capability. But when i changed to the latest >>>>>>> snapshot >>>>>>> of inelastic i have started to get the following error. >>>>>>> >>>>>>> Problems encountered with F90helpers.so >>>>>>> >>>>>>> Falling back on a pure python (slower) implementation >>>>>>> >>>>>>> Try compiling manually following these steps: >>>>>>> >>>>>>> $ cd Inelastica/package/F90 >>>>>>> >>>>>>> $ source compile.bat (or compile_alternative.bat) >>>>>>> >>>>>>> $ cp F90helpers.so <python>/site-packages/Inelastica/ >>>>>>> >>>>>>> >>>>>>> >>>>>>> >>>>>>> I went to this folder and completed this procedure and placed the >>>>>>> two files in right path and sourced then. still it does not go away . >>>>>>> Plus >>>>>>> i have lapack and boas routines that compiled well for siesta . This is >>>>>>> rather weird. >>>>>>> >>>>>>> Any hints ? >>>>>>> >>>>>>> >>>>>>> >>>>>>> On Wed, Apr 22, 2015 at 10:51 PM, ganesh sivaraman < >>>>>>> [email protected]> wrote: >>>>>>> >>>>>>>> Thanks all. I will try >>>>>>>> >>>>>>>> On Tue, Apr 21, 2015 at 8:54 PM, Magnus Paulsson < >>>>>>>> [email protected]> wrote: >>>>>>>> >>>>>>>>> Try: >>>>>>>>> pyTBT —help >>>>>>>>> >>>>>>>>> (SVN-version of Inelastica) >>>>>>>>> >>>>>>>>> This is the python version of tbtrans. Thomas has added a lot of >>>>>>>>> PDOS calculations and the output files should >>>>>>>>> be directly readable by xmgrace. I haven’t looked at PDOS myself >>>>>>>>> so I don’t remember the details. >>>>>>>>> >>>>>>>>> -Magnus >>>>>>>>> >>>>>>>>> ----------------------------------------------- >>>>>>>>> Magnus Paulsson >>>>>>>>> Assistant Professor >>>>>>>>> Dept. of Physics and Electrical Engineering >>>>>>>>> Linnaeus University >>>>>>>>> Phone: +46-480-446308 >>>>>>>>> Mobile: +46-70-6942987 >>>>>>>>> >>>>>>>>> On 21 Apr 2015, at 18:46, ganesh sivaraman <[email protected]> >>>>>>>>> wrote: >>>>>>>>> >>>>>>>>> Hi Nick , >>>>>>>>> >>>>>>>>> I am quiet familiar with EIgenchannels tools and --help for that >>>>>>>>> was always helpful . Inelastica does say its for IETS. There are some >>>>>>>>> flags >>>>>>>>> similar to eingenchannels , when i tried the --help for inelastic . >>>>>>>>> But i >>>>>>>>> was not quiet sure about outputs. Its rather confusing unlike >>>>>>>>> eigenchannels . >>>>>>>>> >>>>>>>>> Even some publications using this would have been very helpful >>>>>>>>> . Please let me know >>>>>>>>> >>>>>>>>> >>>>>>>>> On Tue, Apr 21, 2015 at 11:16 AM, Nick Papior Andersen < >>>>>>>>> [email protected]> wrote: >>>>>>>>> >>>>>>>>>> Have you tried using the --help flag on the commands in >>>>>>>>>> Inelastica? >>>>>>>>>> They are actually pretty helpful. >>>>>>>>>> >>>>>>>>>> 2015-04-21 9:40 GMT+02:00 ganesh sivaraman <[email protected] >>>>>>>>>> >: >>>>>>>>>> >>>>>>>>>>> Hi, >>>>>>>>>>> >>>>>>>>>>> I saw that Inelastica has the capability of give PDOS . Does >>>>>>>>>>> any one have experience how to do this ? >>>>>>>>>>> >>>>>>>>>>> T&R, >>>>>>>>>>> >>>>>>>>>>> Ganesh Sivaraman >>>>>>>>>>> >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> -- >>>>>>>>>> Kind regards Nick >>>>>>>>>> >>>>>>>>> >>>>>>>>> >>>>>>>>> >>>>>>>> >>>>>>> >>>>>> >>>>>> >>>>>> -- >>>>>> Kind regards Nick >>>>>> >>>>> >>>>> >>>> >>>> >>>> -- >>>> Kind regards Nick >>>> >>> >>> >> >> >> -- >> Kind regards Nick >> > > -- Kind regards Nick
