[Wien] allocating number of cores to a job

[Ali Baghizhadeh]

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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