build koopmans code

[Makhlouf Kharoubi]

Dear friends,

I had this issue when i tried to build koopmans with in a parallel environment :

After a successful configuration,  I have got this is error message after executing "make all" :

-------------------------------------------------------------------------------------------------------------------------------------------

cplib.f90(1260): error #7644: The statement or directive following this OpenMP* directive is incorrect.
!$omp do
------^
cplib.f90(1402): error #7644: The statement or directive following this OpenMP* directive is incorrect.
!$omp do
------^
cplib.f90(1494): error #7644: The statement or directive following this OpenMP* directive is incorrect.
!$omp do
------^
cplib.f90(1688): error #7644: The statement or directive following this OpenMP* directive is incorrect.
!$omp do
------^
compilation aborted for cplib.f90 (code 1)
make[1]: *** [../make.sys:16: cplib.o] Error 1

--------------------------------------------------------------------------------------------------------------------------------------------------

This is my configure command:

./configure FC=mpiifort F77=ifort cc=icc --enable-parallel --enable-openmp --with-scalapack FFT_LIBS="-L/home/zine/libs/fftw/3.3.10/lib -lfftw3 -lfftw3_mpi" DFLAGS=" -D__MPI -D__SCALAPACK -D__FFTW3"  | tee Configure.out

-----------------------------------------------------------------------------------------

Any help would be appreciated

[Edward Linscott]

Dear Makhlouf,

Thanks for getting in touch and bringing this to our attention. I suggest you compile kcp without using OpenMP. While there are omp directives in the code, we don't tend to use it let (alone test it) and evidently there are still issues with the implementation! (I have created a bug report here.)

Of course, you can still (and should) use MPI parallelism for your calculations to run quickly.

Good luck!

Edward

[Makhlouf Kharoubi]

Dear Edward,

The problem was related to the absence of the m4 package

After installing it, the code (version 1.0.0rc1) has been built normally in my parallel environment using MPIF90 = "mpiifort" .

When I tried to run the ZnO example (tutorial 3), I still cannot assign the variable PARA_POSTFIX to "-np 4".

Even i run  export PARA_POSTFIX="-np 4" command, the code still use -npool 4  wich is not adapted for the intel mpirun command.

This make the code crashing (see the message bellow)

Any help would be appreciated

Regards

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| | _____   ___  _ __  _ __ ___   __ _ _ __  ___
 | |/ / _ \ / _ \| '_ \| '_ ` _ \ / _` | '_ \/ __|
 |   < (_) | (_) | |_) | | | | | | (_| | | | \__ \
 |_|\_\___/ \___/| .__/|_| |_| |_|\__,_|_| |_|___/
                 |_|

 Koopmans spectral functional calculations with Quantum ESPRESSO

 version 1.0.0rc1

 Written by Edward Linscott, Riccardo De Gennaro, and Nicola Colonna

 Please cite the papers listed in zno.bib in work involving this calculation

   Wannierization
   ==============

Running wannier/scf... failed
ase.calculators.calculator.CalculationFailed: Calculator "pwcalculator" failed with command "mpirun /home/zine/CODES/koopmans/1.0.0/bin/pw.x -npool 4 -in scf.pwi > scf.pwo 2>&1" failed in /home/zine/Downloads/koopmans/tutorials/tutorial_3/wannier with error code 1

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[Edward Linscott]

Dear Maklouf,

There are two points to make here.

First, in this instance the npool setting has been specified via the input file --- if you remove this line, it will run without npool.

Second, npool ought to work with the intel compiler; note that it is a flag applied to pw.x and not mpirun. What does the error in scf.pwo say?

Best wishes,

Edward

[Edward Linscott]

Dear Maklouf,

One further observation -- it looks like you have not correctly configured PARA_PREFIX and PARA_POSTFIX. I think what you should do is set

export PARA_PREFIX='mpirun -np 4'

and not defining PARA_POSTFIX (or, equivalently, export PARA_POSTFIX='')

Best wishes,

Edward