[Wien] RAM issues in lapw1 -bands

[Peter Blaha]

You never listed your .machines file, nor do we know how many k-points 
are in the scf and the bandstructure cases and what the matrix 
size(:RKM)/ real/ complex details are.

The memory leakage of intels mpi seems to be very version dependent, but 
there's nothing we can do against from the wien2k side.

Besides installing a different mpi version, one could more easily run 
the bandstructure in pieces. Simply divide your klist_band file into 
several pieces and calculate one after the other.

The resulting case.outputso_1,2,3.. files can simply be concatenated 
(cat file1 file2 file3 > file) together.



On 11/28/18 1:41 PM, Coriolan TIUSAN wrote:
> Dear wien2k users,
> 
> I am running wien 18.2 on Ubuntu 18.04 , installed on a HP station: 
> 64GB,  Intel® Xeon(R) Gold 5118 CPU @ 2.30GHz × 48.
> 
> The fortran compiler/math library are ifc and intel mkl library. For 
> parallel execution I have MPI+SCALAPACK, FFTW.
> 
> For parallel execution  (-p options +.machines), I have dimensioned 
> NMATMAX/NUME according to user guide. Therefore, standard calculations 
> in SCF loops turn well, without any memory paging issues, about 90% of 
> physical RAM being used.
> 
> However, in supercells, once getting case.vector files,  when 
> calculating bands (lapw1c -bands  -p) with fine k structure (e.g. above 
> 150-200k on line X-G-X), necessary because I am looking to small Rashba 
> shifts at metel-insulator interfaces...all available physical memory 
> plus a huge amount of swap (>100G) are filled/used...
> 
> Any suggestion/ideea for overcoming this issue...without adding 
> additional RAM?
> 
> Why in lapw1 -p for selfonsistance memory looks enough while with switch 
> -band overload memory?
> 
> With thanks in advance,
> 
> C. Tiusan
> 
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------