[Wien] allocating number of cores to a job

[Laurence Marks]

1) From your email it appears that someone else installed Wien2K version
19, and they are no longer around/available. The people in Vienna are
fairly lax, so I will ask -- do you have a license to use it?

2) Do "ls $WIENROOT/lapw1_mpi" to see if the mpi version is present. If so
you will need to read the Makefile to determine what mpirun it was compiled
for. You will also need to read it to determine if it was compiled with
openmp and what blas/lapack.

3) Did you add "-p" to the run options?

4) Please reread the user guide carefully to understand how to do parallel
calculations.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Tue, Jan 28, 2020, 03:52 Ali Baghizhadeh <ali.baghizhadeh at ua.pt> wrote:

> Dear Wien Users
>
> I am running spin polarized calculations in a hexagonal system, on a
> machine with AMD Threadripper, 64 processors (one thread per core), linux
> system, gfortran compiler. The Wien2K was installed with parallel option
> (no idea which one, as in manual 3 options are introduced). When I did run
> calculations with K-mesh: 5x5x3 (12 K points), RKmax:-6.5, only 4 cores
> were used. As said in the manual and mailing list, I added 16 lines of
> “1:localhost” which you can see the content of .machines file below,
> assuming that the calculation will run on 16 cores. But again 4 cores were
> used.
>
> I wish to get some comments how to dedicate certain number of cores to a
> specific job.
>
> Thank you in advance.
>
>
>
> *Ali Baghi zadeh*
>
> *Postdoctoral fellow*
>
> *CICECO Institute of Materials, University of Aveiro*
>
> *Portugal   *
>
>
>
> The .machines file in the folder I have saved my structural file and
> performing calculations.
>
> # .machines is the control file for parallel execution. Add lines like
>
> #
>
> #   speed:machine_name
>
> #
>
> # for each machine specifying there relative speed. For mpi
> parallelization use
>
> #
>
> #   speed:machine_name:1 machine_name:1
>
> #   lapw0:machine_name:1 machine_name:1
>
> #
>
> # further options are:
>
> #
>
> #   granularity:number (for loadbalancing on irregularly used machines)
>
> #   residue:machine_name  (on shared memory machines)
>
> #   extrafine         (to distribute the remaining k-points one after the
> other)
>
> #
>
> # granularity sets the number of files that will be approximately
>
> # be generated by each processor; this is used for load-balancing.
>
> # On very homogeneous systems set number to 1
>
> # if after distributing the k-points to the various machines residual
>
> # k-points are left, they will be distributed to the
> residual-machine_name.
>
> #
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> granularity:1
>
> extrafine:1
>
> #
>
> # Uncomment for specific OMP-parallelization (overwriting a global
> OMP_NUM_THREADS)
>
> #
>
> #omp_global:4
>
> # or use program-specific parallelization:
>
> #omp_lapw0:4
>
> #omp_lapw1:4
>
> #omp_lapw2:4
>
> #omp_lapwso:4
>
> #omp_dstart:4
>
> #omp_sumpara:4
>
> #omp_nlvdw:4
>
>
>
> Also in the file , “parallel options”, I see following information:
>
>
>
> setenv TASKSET "no"
>
> if ( ! $?USE_REMOTE ) setenv USE_REMOTE 0
>
> if ( ! $?MPI_REMOTE ) setenv MPI_REMOTE 0
>
> setenv WIEN_GRANULARITY 1
>
> setenv DELAY 0.1
>
> setenv SLEEPY 1
>
> setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"
>
> setenv CORES_PER_NODE 1
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