The ABINIT Users Mailing List ( CLOSED )

[zahra hooshmand <z.hooshmand@gmail.com>]

Dear Matteo
Thanks, but when I checked for Mgrscr there is some thing like this:

We're sorry, but that page doesn't exist…

any way, isn't there any restart option? to statrt frm where calculations is stopped and not frm beginning?
really need your kind help!
Best Regards
Zahra

On Tue, Dec 1, 2009 at 6:20 PM, Matteo Giantomassi <Matteo.Giantomassi@uclouvain.be> wrote:

> Dear Alian,
> thanks, I will do it and I will give you results. but just another
> question:
> does gcc work too? does other kinds of CPU work, like AMD or others? which
> kind of compiler is suitable then?
> and does abinit have any restart option? for continuing the job from
> stopped
> level nad to help not beginning from start. For example in GW
> calculations,
> the screening level is so long, some times it occured to me thst due to
> some
> problems it stopped after 14 days and I had to start it from beginnig.
> what
> should I do to avoid such a problems?

 You can use nqptdm and qptdm(3,nqptdm) to specify a subset of q-points in
the irreducible
 zone thus splitting the calculation of the full dielectric matrices
 into smaller jobs that can be run independently.
 nqptdm and qptdm are used to define the number and the reduced
coordinates of the
 subset of q-points, respectively.
 The partial matrices generated in the different calculations can then be
gathered in a unique file with mrgscr.

 You might have a look at
 tests t87, t88 and t89 in the directory tests/v3/Input to understand how
to use this option,

 Hope it helps.
 Matteo Giantomassi

>
> Again Thank You!
> Best Regards
> Zahra
>
> On Tue, Dec 1, 2009 at 4:19 PM, Alain Jacques <ajs.jacques@gmail.com>
> wrote:
>
>> Dear Zahra,
>>
>> Let's try it from scratch ...
>>
>> Locate you mpif90 compiler wrapper ; make sure that it is in your path -
>> let say that mpif90 is in /root_of_mpich2/bin/mpif90, export
>> PATH=/root_of_mpich2/bin:$PATH if it is not done already.
>> Check with a "mpif90 -show" that you are using a suitable backend
>> compiler - any reasonably recent ifort should work, gfortran >4.1 should
>> be OK
>>  Try to compile and run the following test program:
>>
>> PROGRAM HelloWorld
>> include 'mpif.h'
>>
>> call mpi_init(ierr)
>> call mpi_comm_size(MPI_COMM_WORLD,npes, ierr)
>> call mpi_comm_rank(MPI_COMM_WORLD,irank,ierr)
>>
>> print*,'Hello World! I am ',irank,' of ',npes
>>
>> call mpi_finalize(ierr)
>>
>> END PROGRAM
>>
>> Name the code mpi_hello.f90 Compile it with a "mpif90  mpi_hello.f90"
>> ... should produce an a.out file. Run 4 instances of it with a "mpiexec
>> -np 4 ./a.out". You should receive a ...
>>
>>  Hello World! I am            0  of            4
>>  Hello World! I am            2  of            4
>>  Hello World! I am            1  of            4
>>  Hello World! I am            3  of            4
>>
>> If it works, go on with abinit; if it doesn't, try to fix it - there is
>> no logic to try to compile half a million lines of code if your
>> toolchain is broken.
>>
>> Back to abinit ... untar the 5.8.4p version, go to abinit-5.8.4 source
>> tree directory, create a new build subdirectory - let's say tmp-build
>> and change to it.
>> From that build directory, invoke "../configure --disable-config-file
>> --enable-mpi --with-mpi-prefix=/root_dir_of_mpich2"
>> Check that configure goes up to the end, look at config.log. Do a
>> "make".  When the compilation is over, do a "ldd src/98_main/abinip" and
>> check that there are no unresolved libraries calls.
>>
>> When you have the binary, send a message about how to test it.
>>
>> Kind regards,
>>
>> Alain
>>
>>
>>
>> zahra hooshmand wrote:
>> > Dear Alian
>> > Itry it on two cluster with 2 different Linux(scientific Linux,
>> > Ubuntu) in both of them, i had errors as:
>> > error[1], error[2]
>> > finally I find following commands and it make me mentioned Abinip
>> file:
>> > ./configure --enable mpi=yes
>> > sudo make all install
>> >
>> > As I said this didn't work! the MPI on both systems are: MPICH2, the
>> > compilers are:
>> > ifort in one case, and Gcc in another.
>> > By the way, doaes abinit have any restart option just from where the
>> > running was stopped. for example in GW calculations, in screening file
>> > calculation?
>> >
>> > Best Regards
>> > Zahra
>>
>>
>
>
> --
> Regards
> Zahra Hooshmand
>

-- 
Regards
Zahra Hooshmand