[QE-users] Performance of Windows QE build (cygwin64, OpenMP, gfortran) low ...

[Husak Michal]

I am trying to build a Windows QE binary by cygwin64, OpenMP and gfortran ...

I was successful, but I see the performance is pure, result of my comparison tests bellow.

Simple PBE  L-alanine SCF calculation.

The comparison is done with QE 6.4.1 build (made by others I am not able to replicate) ...

I lose speed by a factor of 3x ...

My effort to make an Intel Fortan + MKL Windows build of QE failed - the ./configure  identify

ifort, but rejects is as not suitable ...


Any advice ?

Anybody with Windows QE rebuild experiences available ?


Michal Husak

UCT Prague


1) QE 7.0, gfortan, 1 core  + OpenMP, QE build in fft

PWSCF        :  30m15.81s CPU  30m58.45s WALL


2) QE 7.0, gfortan, 4 core + OpenMP, QE build in fft

PWSCF        :  34m20.25s CPU  21m25.60s WALL


3) QE 6.4.1, ifortran, 1 core + InptelMP, MKL

 PWSCF        :  19m46.47s CPU  20m17.47s WALL


4) QE 6.4.1, ifortran, 4 core + InptelMP, MKL

PWSCF        :  37m 1.19s CPU   9m 7.10s WALL