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
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