The ABINIT Users Mailing List ( CLOSED )

[BOTTIN Francois <francois.bottin@cea.fr>]

Your version is too old! (~three years old)
Please, skip on a more recent one (5.8.4 for example).
You are in the "stone age" of parallelisation in ABINIT:
I don't know if at this time paral_kgb was activated, MPI_FFT 
precompilation flag removed ...
All these types would explain your k-point only parallelization.

You will find the paral test suite in ~abinit/build/tests
In this directory you can execute:
make tests_paral paral_host="YourHostName" paral_mode=seqpar
In order to choose "YourHostName" among the ones already defined, see:
~abinit/tests/Scripts/run-parallel-tests.pl

Regards,
Francois

Mohua Bhattacharya a écrit :
> Hello,
>
> I am trying to do band fft parallelization using version 5.3.5 and 8 
> processors.
> I found an example input file t_bandfft.in <http://t_bandfft.in> 
> (attached below) and try to run it . I am including the input file and 
> snippets of the log file .   I was expecting the log file to contain 
> some information showing that band parallelization is activated. I 
> don't know what's going on. I don't see that. I really need help with 
> this.
> Thank you very much for your time
> Regards
> Mohua
>
>
> *input file*
>
>
> # Gold with one vacancy (107 atoms of gold). 
>
>  nstep 15
>  ecut   24
>  ngfft 108 108 108
>
> #The following parameters are completely irrealistic even for parallel 
> testing
> #They were used to check that the file can run correctly in sequential 
> # (they lead to a 5-minute sequential run).
> #To activate these, comment the three lines above.
>
> #nstep 1    nline 1   ecut 2.5
>
> iscf 7 npulayit 10
>
> useylm 0 
>
> #For the parallelisation
>
> npband  4 #27 
> npfft  2    #4
> timopt -1
> fftalg 401 wfoptalg 4 fft_opt_lob 2 
> iprcch 0 intxc 0
>
>  nband 648
>
>  acell 3*23.01
>  occopt 3 tsmear 0.002 
>  enunit 2    #sorties dans toutes les unites
>  nkpt 1 istwfk 1
>
>  rprim  1. 0. 0.
>           0. 1. 0. 
>           0. 0. 1. 
>  toldfe 1.e-7
>  znucl  79.0
>
>  natom  107 ntypat 1 typat  107*1
> #total number of atoms= 107
> ...
>
>
>
>
> *Snippets of the log file*
> *
> *
> *
> *
> *
> *
> *
> inkpts : istwfk preprocessed, gives following first values (max. 6): 1
>   distrb2: enter 
>   mpi_enreg%parareel=           0
>   mpi_enreg%paralbd=           0
>   mpi_enreg%paral_compil_respfn=           0
>
>  distrb2: WARNING -
>   nproc=   8 >= nkpt=   1* nsppol=   1
>   The number of processors is larger than nkpt. This is a waste.
>   distrb2: exit 
>  invars1: mkmem  undefined in the input file. Use default mkmem  = nkpt
>  invars1: With nkpt_me=    1 and mkmem  =     1, ground state wf 
> handled in core.
>  invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
>  invars1: With nkpt_me=    1 and mkqmem =     1, ground state wf 
> handled in core.
>  invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
>  invars1: With nkpt_me=    1 and mk1mem =     1, ground state wf 
> handled in core.
>
>  Symmetries : space group Pm -3 m (#221); Bravais cP (primitive cubic)
>  inkpts: Sum of    1 k point weights is    1.000000
>
>  inkpts : istwfk preprocessed, gives following first values (max. 6): 1
>  chkneu : initialized the occupation numbers for occopt=    3
> .......
>  For input ecut=  2.400000E+01 best grid ngfft=     108     108     108
>        max ecut=  2.717841E+01
>  input values of ngfft(1) =108 ngfft(2) =108 ngfft(3) =108 are alright 
> and will be used
>  getng: value of mgfft=     108 and nfft=     1259712
>  getng: values of ngfft(4),ngfft(5),ngfft(6)     109     109     108
>  getmpw: optimal value of mpw=   68315
>
>  getdim_nloc : deduce lmnmax  =   8, lnmax  =   2,
>                       lmnmaxso=   8, lnmaxso=   2.
>  memory : analysis of memory needs
> ================================================================================
>  Values of the parameters that define the memory need of the present run
>    intxc =         0  ionmov =         0    iscf =         7     ixc = 
>         1
>   lmnmax =         2   lnmax =         2   mband =       648  mffmem = 
>         1
> P  mgfft =       108   mkmem =         1 mpssoang=         3     mpw = 
>     68315
>   mqgrid =      3001   natom =       107    nfft =   1259712    nkpt = 
>         1
>   nloalg =         4  nspden =         1 nspinor =         1  nsppol = 
>         1
>     nsym =        48  n1xccc =      2501  ntypat =         1  occopt = 
>         3
> ================================================================================
> P This job should need less than                    1117.178 Mbytes of 
> memory.
>   Rough estimation (10% accuracy) of disk space for files :
>   WF disk file :    675.480 Mbytes ; DEN or POT disk file :      9.613 
> Mbytes.
> ================================================================================
>
>  Biggest array : cg(disk), with    675.4799 MBytes.
> -P-0000  leave_test : synchronization done...
>  memana : allocated an array of    675.480 Mbytes, for testing purposes.
>  memana : allocated    1117.178 Mbytes, for testing purposes.
>  The job will continue.
>  -outvars: echo values of preprocessed input variables --------
>      acell    2.3010000000E+01  2.3010000000E+01  2.3010000000E+01 Bohr
>        amu    1.96966540E+02
>       ecut    2.40000000E+01 Hartree
>     enunit         2
>     fftalg       401
>  fft_opt_l         2
>     iprcch         0
> istwfk      1
> P    mkmem         1
>      natom       107
>      npfft         2
>     npband         4
>   npulayit        10
>      nband       648
>      ngfft       108     108     108
>       nkpt         1
>      nstep        15
>       nsym        48
>     ntypat         1
>
>
>
>  getdim_nloc : deduce lmnmax  =   8, lnmax  =   2,
>                       lmnmaxso=   8, lnmaxso=   2.
>   distrb2: enter 
>   mpi_enreg%parareel=           0
>   mpi_enreg%paralbd=           0
>   mpi_enreg%paral_compil_respfn=           0
>
>  distrb2: WARNING -
>   nproc=   8 >= nkpt=   1* nsppol=   1
>   The number of processors is larger than nkpt. This is a waste.
>   distrb2: exit 
> .......
> pspatm: atomic psp has been read  and splines computed
>
>    1.14368199E+07                                ecore*ucvol(ha*bohr**3)
> -P-0000  wfconv:   648 bands initialized randomly with npw= 68315, for 
> ikpt=     1
> -P-0000  leave_test : synchronization done...
>  newkpt: loop on k-points done in parallel
>  pareigocc : MPI_ALLREDUCE
>
> *
>
>
>
>
>
>
> On Wed, Feb 17, 2010 at 10:32 AM, Mohua Bhattacharya 
> <mohua.simoom@gmail.com <mailto:mohua.simoom@gmail.com>> wrote:
>
>     Dear Francois Bottin,
>
>     Thank you very much for your inputs. The version that I am using
>     in 5.3.5.
>     I changed the necessary variables to
>
>     paral_kgb 1
>     npband 2
>     npfft 4
>
>     but it has the same problem. I was hoping if you could tell me
>     where to find the paral tests that you mentioned .
>     It would be really helpful.
>
>     Thank you very much for your time,
>     Regards
>     Mohua
>
>
>     On Wed, Feb 17, 2010 at 3:04 AM, BOTTIN Francois
>     <francois.bottin@cea.fr <mailto:francois.bottin@cea.fr>> wrote:
>
>         It's strange, paral_kgb 1 seems to have no meaning. Your
>         parallelization is
>         performed on k-points only, with 2 k-points on each processors
>         and 7 processors at all.
>         What is the version?
>         I suggest you to launch the tests P, R, T, X & Y of the paral
>         tests series to
>         check the ability of your code to perform calculations in
>         parallel using paral_kgb 1.
>
>         I would also mention that your input variables are not set
>         properly. See:
>         
> http://www.abinit.org/documentation/helpfiles/for-v5.8/input_variables/varpar.html#npband
>         and all the related variables.
>         For example, nproc=npband*npfft=4x4=16 in your input file and
>         not 8 as you want (set 4x2 in your case).
>         In addition, npband has to be a divisor of nband (10 in your
>         case).
>
>         Best regards,
>         Francois
>
>         Mohua Bhattacharya a écrit :
>
>             Hello,
>              I am trying to optimize bulk Nb structure with abinip. I
>             have 14 k points and 10 bands and 8 processors. I want to
>             use both k pt and band FFT parallelization. (This is just
>             a test that I am running before going into larger
>             systems). So I set my parallelization variables as
>
>             paral_kgb 1
>             npband 4
>             npfft 4
>             npkpt 1
>
>             wfoptalg 4
>             fft_opt_lob 2
>             fftalg 401
>             iprcch 0
>             istwfk 14*1
>
>             The output file shows
>
>
>             P newkpt: treating     10 bands with npw=    1190 for
>             ikpt=   1 by node    0
>             P newkpt: treating     10 bands with npw=    1191 for
>             ikpt=   2 by node    0
>             P newkpt: treating     10 bands with npw=    1192 for
>             ikpt=   3 by node    1
>             P newkpt: treating     10 bands with npw=    1205 for
>             ikpt=   4 by node    1
>             P newkpt: treating     10 bands with npw=    1190 for
>             ikpt=   5 by node    2
>             P newkpt: treating     10 bands with npw=    1191 for
>             ikpt=   6 by node    2
>             P newkpt: treating     10 bands with npw=    1196 for
>             ikpt=   7 by node    3
>             P newkpt: treating     10 bands with npw=    1194 for
>             ikpt=   8 by node    3
>             P newkpt: treating     10 bands with npw=    1195 for
>             ikpt=   9 by node    4
>             P newkpt: treating     10 bands with npw=    1220 for
>             ikpt=  10 by node    4
>             P newkpt: treating     10 bands with npw=    1196 for
>             ikpt=  11 by node    5
>             P newkpt: treating     10 bands with npw=    1192 for
>             ikpt=  12 by node    5
>             P newkpt: treating     10 bands with npw=    1204 for
>             ikpt=  13 by node    6
>             P newkpt: treating     10 bands with npw=    1212 for
>             ikpt=  14 by node    6
>
>
>
>             and the log file has
>
>             mkrho: loop on k-points and spins done in parallel
>
>             It looks like band parallelization is not even invoked.
>             Could someone please help me with this.
>             I am confused about how I should instruct abinip to use
>             certain number of processors  for band parallelization and
>             some others for k pt parallelization.
>
>             Thank you very much for your time,
>             Regards
>
>             Mohua
>
>
>
>
>
>         -- 
>         ##############################################################
>         Francois Bottin                    tel: 01 69 26 41 73
>         CEA/DIF                            fax: 01 69 26 70 77
>         BP 12 Bruyeres-le-Chatel         email: Francois.Bottin@cea.fr
>         <mailto:Francois.Bottin@cea.fr>
>         ##############################################################


--
##############################################################
Francois Bottin                    tel: 01 69 26 41 73
CEA/DIF                            fax: 01 69 26 70 77
BP 12 Bruyeres-le-Chatel         email: Francois.Bottin@cea.fr
##############################################################