[Wien] Error in paralel Lapw1

[Peter Blaha]

We still don't know much about your case.

Please modify your .machinesfile and use only 2 instead of 16 lines with
1:localhost
If this solves the problem, increase it to 4 or 6 (when you have 12 
k-points) or 8 (if you have more k-points).
Also uncomment
omp_global:2   or 4
Then you are still using all your cores, but you will need less memory.

Am 08.02.2021 um 11:24 schrieb Murat Aycibin:
> Hi Dr/ Blaha
> Thanks you for your reply
> I took smaller k value 12 in 5x5x3 grid(100 k points i defined). I got 
> the same mistake. I have computer which has 64 GB Ramand i have 16 core 
> (intel xeon processes). My machine file is
> 
>   .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
> 
>   I had RTmax 7 percent. The error
> 
>   .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
> 
> . I do not have any idea what is wrong now.
> 
> -- 
> Yrd Doc Dr. Murat Aycibin
> Van Yuzuncu Yil Universitesi
> Fizik Bolumu
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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