Thanks for the comments! Indeed, yesterday I came across the Manual
stating that BTD is the best choice generally and MUMPS would be unnecessary:)
Looks difficult for a chemist, but I try to figure out how to NEGF
with TranSIESTA.
I guess it is DFT and not TB... am I right?
On Mon, Feb 1, 2021 at 10:04 PM Nick Papior <nickpap...@gmail.com> wrote:
>
> Let me note that rarely do users need MUMPS.
> As far as I remember it is only used for transiesta, and it is not the
> fastests solution method.
>
> So if you don't know if you are going to use it. Then don't compile it in :)
>
> Den fre. 29. jan. 2021 kl. 22.00 skrev Tamas Karpati <tkarp...@gmail.com>:
>>
>> Dear Camps,
>>
>> I can get and send it to you but i'm not sure it will help you as much
>> as you wish.
>> FYI, I use a ${HOME}-local installed set of all the dependencies and
>> thus the file looks like a mess.
>> Could you check the one that I shared for the second time? It is the working
>> one except that I removed the MUMPS related lines: only I could build
>> SIESTA without it.
>> Indeed, building the newest MUMPS itself was a weird thing: its make
>> completed
>> at its 7th invocation!
>>
>> HTH,
>> toma
>>
>>
>> On Fri, Jan 29, 2021 at 2:04 PM I. Camps <ica...@gmail.com> wrote:
>> >
>> > Hello Toma,
>> >
>> > Could you share your arch.make file?
>> >
>> > Thanks in advance.
>> >
>> > []'s,
>> >
>> > Camps
>> >
>> >
>> > On Fri, Jan 8, 2021 at 6:02 PM Tamas Karpati <tkarp...@gmail.com> wrote:
>> >>
>> >> Dear Nick, dear Alberto,
>> >>
>> >> I want to thank you for your valuable help.
>> >> I could build SIESTA/GitLab successfully following your hints.
>> >>
>> >> I'm happy to go on exploring the realm of SIESTA :)
>> >>
>> >> Best regards,
>> >> toma
>> >>
>> >>
>> >> On Fri, Dec 18, 2020 at 8:57 AM Tamas Karpati <tkarp...@gmail.com> wrote:
>> >> >
>> >> > Dear Nick, Alberto,
>> >> >
>> >> > Thanks for the hints and directions. I can now go further :)
>> >> >
>> >> > Best regards,
>> >> > toma
>> >> >
>> >> > On Thu, Dec 17, 2020 at 10:21 PM Nick Papior <nickpap...@gmail.com>
>> >> > wrote:
>> >> > >
>> >> > > Like I said.
>> >> > >
>> >> > > COMP_LIBS should only contain specific library names. No paths.
>> >> > >
>> >> > > Also, you still have redundancies... ;)
>> >> > >
>> >> > > Delete this line:
>> >> > > COMP_LIBS = -L/prghome/Siesta1/Obj
>> >> > >
>> >> > > Lastly, please always post the exact error everytime you post
>> >> > > something new. It makes it much easier for us to see (regardless of
>> >> > > whether you see the "same" error).
>> >> > >
>> >> > > Den ons. 16. dec. 2020 kl. 22.04 skrev Tamas Karpati
>> >> > > <tkarp...@gmail.com>:
>> >> > >>
>> >> > >> Hi,
>> >> > >>
>> >> > >> Sorry for bothering you with such a messy file last time.
>> >> > >> I noticed and removed the redundancies (and still have the same
>> >> > >> result).
>> >> > >> Also made it easier to read, I hope. Can you please take a look at
>> >> > >> it?
>> >> > >> I'm afraid that there is an issue with the ordering of flags for
>> >> > >> each pkg
>> >> > >> (MPI, ELPA etc) or something is missing.
>> >> > >>
>> >> > >> Best regards,
>> >> > >> toma
>> >> > >>
>> >> > >> On Sun, Dec 13, 2020 at 12:59 PM Tamas Karpati <tkarp...@gmail.com>
>> >> > >> wrote:
>> >> > >> >
>> >> > >> > Dear Prof. Papior,
>> >> > >> >
>> >> > >> > Thank you for your quick response. Please find arch.make attached.
>> >> > >> >
>> >> > >> > For your information: this file was auto-generated by my home-made
>> >> > >> > pkg. manager which added all flags for all the dependencies. The
>> >> > >> > code
>> >> > >> > is based on my understanding of Obj/DOCUMENTED-TEMPLATE.make.
>> >> > >> >
>> >> > >> > I appreciate your aid very much, thank you.
>> >> > >> >
>> >> > >> > With regards,
>> >> > >> > toma
>> >> > >> >
>> >> > >> > On Sat, Dec 12, 2020 at 10:01 PM Nick Papior
>> >> > >> > <nickpap...@gmail.com> wrote:
>> >> > >> > >
>> >> > >> > > Please attach your arch.make file
>> >> > >> > >
>> >> > >> > > On Fri, 11 Dec 2020, 22:03 Tamas Karpati, <tkarp...@gmail.com>
>> >> > >> > > wrote:
>> >> > >> > >>
>> >> > >> > >> Dear fellow developers,
>> >> > >> > >>
>> >> > >> > >>
>> >> > >> > >> Please help my first attempt to build SIESTA as I'm stuck after
>> >> > >> > >> several attempts. No similar symptoms I could find in the
>> >> > >> > >> archives.
>> >> > >> > >>
>> >> > >> > >> Shortly: make stops without both executables and error messages.
>> >> > >> > >>
>> >> > >> > >>
>> >> > >> > >> Details: after having
>> >> > >> > >> * OpenMPI-4.0.5, OpenBLAS-0.3.10, ScaLAPACK-2.1.0,
>> >> > >> > >> Elpa-2020.005.001, Metis-5.1.0 and MUMPS-5.3.5 built,
>> >> > >> > >> * downloaded from GitLab the Dec. 11, 2020 master version of
>> >> > >> > >> SIESTA,
>> >> > >> > >> * applied the install scripts in Doc for both NetCDF and
>> >> > >> > >> FLOOK,
>> >> > >> > >> * created the arch.make and finally invoked
>> >> > >> > >> * make (either without arguments or adding the "-j N" option).
>> >> > >> > >>
>> >> > >> > >> Without a better guess I followed siesta-4.1-b4.pdf/Section 2.
>> >> > >> > >>
>> >> > >> > >>
>> >> > >> > >> Two observations:
>> >> > >> > >>
>> >> > >> > >> 1, there neither executables (ie. siesta)
>> >> > >> > >> nor error messages appear
>> >> > >> > >>
>> >> > >> > >> 2, when I run make several times:
>> >> > >> > >> - first time libwxml.a and libmpi_f90.a appear,
>> >> > >> > >> - second time libfdf.a and MatrixSwitch.a appear,
>> >> > >> > >> - third time libSiestaXC.a materialized but
>> >> > >> > >> - starting from the fourth invokation of make I got
>> >> > >> > >>
>> >> > >> > >> "No rule to make target '-L/home/atom/Siesta/Obj',
>> >> > >> > >> needed by 'posix_calls.o'. Stop."
>> >> > >> > >>
>> >> > >> > >> (iteration converged, this method gives me no more fruit)
>> >> > >> > >>
>> >> > >> > >> Looking in Obj/Makefile did not help either. Still shut a few
>> >> > >> > >> with
>> >> > >> > >> "make lib", "make siesta" even "make dep" but to no avail.
>> >> > >> > >> Apparently I need to learn.
>> >> > >> > >>
>> >> > >> > >>
>> >> > >> > >> I kindly ask your help (instructions or written method on the
>> >> > >> > >> Web).
>> >> > >> > >> Thank you in advance.
>> >> > >> > >>
>> >> > >> > >> Best regards,
>> >> > >> > >> toma
>> >> > >> > >>
>> >> > >> > >> --
>> >> > >> > >> SIESTA is supported by the Spanish Research Agency (AEI) and by
>> >> > >> > >> the European H2020 MaX Centre of Excellence
>> >> > >> > >> (http://www.max-centre.eu/)
>> >> > >> > >
>> >> > >> > >
>> >> > >> > > --
>> >> > >> > > SIESTA is supported by the Spanish Research Agency (AEI) and by
>> >> > >> > > the European H2020 MaX Centre of Excellence
>> >> > >> > > (http://www.max-centre.eu/)
>> >> > >>
>> >> > >> --
>> >> > >> SIESTA is supported by the Spanish Research Agency (AEI) and by the
>> >> > >> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
>> >> > >
>> >> > >
>> >> > >
>> >> > > --
>> >> > > Kind regards Nick
>> >> > >
>> >> > > --
>> >> > > SIESTA is supported by the Spanish Research Agency (AEI) and by the
>> >> > > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
>> >>
>> >> --
>> >> SIESTA is supported by the Spanish Research Agency (AEI) and by the
>> >> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
>>
>> --
>> SIESTA is supported by the Spanish Research Agency (AEI) and by the European
>> H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
>
>
>
> --
> Kind regards Nick
>
> --
> SIESTA is supported by the Spanish Research Agency (AEI) and by the European
> H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
