Andreas Fischer

I am having severe troubles compiling elk v9.4.2 with mostly vanilla make.inc (MPI turned off and switched to gfortran section) and - gcc/13.2 and blas/lapack/fftw3 from Ubuntu 22.04 - gcc/13.2 and AOCL v4.1 or v4.2 - or even gcc/blas/lapack/fftw3 from Ubuntu 22.04 that will pass the test suite. Using all the different software stacks above I can compile elk v9.2.12 which then passes all tests of make test. Strangely the following software stacks pass all tests with v9.4.2: - Intel 2023.2 compilers...

Hi Kay, thanks for the quick fix, which I could successfully verify. Best, Andreas

Hi, my Users are reporting a performance regression when switching from v8.8.26 to v9.1.15 or v9.2.12. The issue becomes especially apparent when the number of k-points is equal to the number of MPI tasks. All versions were compiled using Intel MKL classic compiler (v2023.2.1) using the following make.inc: MAKE = make AR = xiar F90 = mpiifort F90_OPTS = -O3 -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer -ipo -qopenmp -qmkl=parallel F90_LIB = -liomp5 -lpthread -lm -ldl SRC_MKL...

Hi Kay, okay, I'll take that as a recommendation then. :) Some more datapoints: I was looking at https://sourceforge.net/p/elk/discussion/897820/thread/0be7cff162/ and https://sourceforge.net/p/elk/discussion/897820/thread/bb25c53e70/ an both say to just copy the default wannier90 configs: cp ./config/make.inc.gfort ./make.inc - or- (depending on the compiler) cp config/make.inc.ifort ./make.inc While the default gfort config has MPI commented out, the ifort version has MPI enabled by default: make.inc.gfort:...

Hi there, i am currently wondering about the difference if libwannier.a is compiled as a serial version or as an MPI version. I could not find such information in the manual. What's recommended? Best, Andreas