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 >
