Dear Marcos Thank you for your guidance.
While compiling Siesta-3.0_rc2 I have still problem, I think related to
libraries (BLACS).
But I have compiled the libraries as you have mentioned in this mail. and I
was able to compile them.
When I am going to compile SIESTA I get the following error which I think I
should not get! (according to my arch.make file )
=========================================================
o get_target_stress.o fire_optim.o zm_fire_optim.o cell_fire_optim.o
m_fire_para.o m_fire_mixing.o write_raw_efs.o m_iodm.o m_sparse.o
kpoint_pdos.o nag.o pxf.o libfdf.a libxmlparser.a libmpi_f90.a\
`FoX/FoX-config --libs --wcml`
-L/home/akbar/Packages/scalapack-1.8.0 -lscalapack
-L/home/akbar/Packages/BLACS/LIB -lblacsF77init -lblacs -lblacsCinit
ld: cannot find -lpthread
make: *** [siesta] Error 1
============================================================
I am sending the arck.make file too.
I should mention in the directory of "BLACS" I did not have the following
"libs" (which I have comment them in arch.make file )
>>>-lmkl_lapack -lmkl_em64t -lguide -lpthread_nonshared -lmkl_core <<
but still siesta is asking for them !!!!
could you please let me know what is the problem?
Best regards
Akbar Jahangiri
2010/7/13 Marcos Veríssimo Alves <marcos.verissimo.al...@gmail.com>
> Hi all,
>
> Given that many people are actually having problems compiling whatever
> version of Siesta after 2.x, I have decided to send a small, ultra-concise,
> step-by-step guide to compile siesta as I have done in my desktop and my
> laptop. I suppose it will be the case of many people here, so I forward an
> email I sent to a colleague some time ago for the compilation of siesta
> 3.0-rc1. I have just tested the executable with the nanotube 5-0 test on a
> dual core desktop and it runs fine. So, I expect thos instructions to work
> for most multicore computers.
>
> Steps for compiling Siesta 3.0-rc2
>
> 0 - Very very very very very important: *ifort 10.1* *(11, at least until
> some time ago, didn't work. It's buggy and it will only waste your time -
> and the time of the people of the rest of the list)* and mkl 10.0.1.014.
> Again, without this, you'll probably be wasting your time, and everyone else
> in the list's as well. Don't forget to set the environment variables with
> the appropriate scripts for ifort and mkl. Also, search netlib.org for the
> Blacs and Scalapack.
>
> 1 - I am using mpich2-1.2.1. If you want to use a newer version, feel free
> to do so, but please download mpich2. It's faster to compile, and it's known
> to work.
>
> 2 - Type tar -zxvf for the mpich tarball and, for configuring: ./configure
> F77=ifort FFLAGS=-O2 F90=ifort F90FLAGS=-O2 --enable-f90
>
> 3 - Type make install. For installing in the default directories, you will
> need root access. If you don't have root access, ask the sysadmin or your
> closest Linux guru to install ifort 10, the mkl and mpich with the
> instructions given in steps 0-3. If you install in "unconventional
> directories" then don't forget to inclued them in your PATH environment
> variable, preferably before anything else that was already set.
>
> 4 - With mpich compiled, it's time to compile BLACS. There's no need to be
> root for that - just use the one I am sending here. Adapt the Bmake.inc
> inside the root directory to reflect the installation directories you need:
> mpif90, mpi include files and all that jazz, and type make mpi .
>
> 5 - Compile scalapack. I am using scalapack 1.7.5. Adapt SLmake.inc as
> needed and type make.
>
> 6 - Use the arch.make included in this email to compile siesta after having
> creating the compilation directory with $SIESTA_HOME/Src/objsetup.sh. Adapt
> arch.make to reflect the directories where all the libraries are found. and
> type make.
>
> 7 - Start the mpd and run siesta in parallel (you might end up not being
> able to hold some tears, hopefully out of happiness :D )
>
> Hope this helps. It is also possible to use the Blacs and Scalapack
> included with the mkl, but for this you'll have to search the list archives
> after November 2009...
>
> Cheers,
>
> Marcos
>
arch.make
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