Hi Uchit , Here are explicit compiler and linking settings that are needed for mstar to work with GNU Fortran and OpenBLAS:
FC = gfortran OPENBLAS_ROOT = /you/path/to/openblas FCFLAGS = -I$(OPENBLAS_ROOT)/include -fopenmp -g -fbacktrace -ffpe-summary=none FLFLAGS = -L$(OPENBLAS_ROOT)/lib -lopenblas -lpthread -fopenmp -ldl -g -fbacktrace -ffpe-summary=none I tested with OpenBLAS 0.3.24 and GNU Fortran 12.3.1 I am hesitant to change $WIENROOT/SRC_mstar/Makefile, but the updated makefile is posted on GitHub https://github.com/rubel75/mstar (you still need to comment out default the Intel Fortran + MKL section and uncomment the GNU Fortran + OpenBLAS section). I hope it will help, Oleg > -----Original Message----- > From: Wien <[email protected]> On Behalf Of Peter > Blaha > Sent: Sunday, January 18, 2026 2:13 PM > To: [email protected] > Subject: Re: [Wien] Assistance with Compiling mstar for Effective Mass > Calculations with WIEN2k 23.1 > > Caution: External email. > > Change into $WIENROOT/SRC_mstar and edit the Makefile. > You should not see the mkl-libraries, but the same libraries as in all other > source directories. > Eventually, change the corresponding lines and recompile using > > make; cp mstar .. > > > > Am 18.01.2026 um 11:34 schrieb uchit chaudhary: > > Dear WIEN2k Support Team, > > > > > > I hope this email finds you well. I am tryingto computeeffective > > masses using the mstar code in combinationwith WIEN2k, andI am > > currently using*WIEN2k version 23.1*on my Linux system.I am attempting > > to compile mstar with *gfortran*and linking to *OpenBLAS*, as my > > system does not use Intel MKL. While following the installation > > instructions and modifying the Makefile to enable gfortran, I > > encountered compilation errors related to MKL libraries > > (-lmkl_gf_lp64, -lmkl_sequential, - > > lmkl_core) because these libraries are not present on my system. > > > > > > For reference, here arethe relevant details of my WIEN2k installation > > and options file attached. > > > > #WIEN2k_OPTIONS > > > > current:FOPT:-ffree-form -O2 -ftree-vectorize -march=native > > -ffree-line- length-none -ffpe-summary=none current:FPOPT:-ffree-form > > -O2 -ftree-vectorize -march=native -ffree- line-length-none > > -ffpe-summary=none -fallow-argument-mismatch > > current:OMP_SWITCH:-fopenmp current:OMP_SWITCHP:-fopenmp > > current:LDFLAGS:$(FOPT) -L../SRC_lib > > current:DPARALLEL:'-DParallel' > > current:R_LIBS:/usr/lib64/libopenblas_openmp.so.0 -lpthread > > current:RP_LIBS:-lredist -ltools -lfblacs -lblacs -lmpi > > current:FFTWROOT:/usr/lib/ > > current:FFTW_VERSION:FFTW3 > > current:FFTW_LIB:lib64 > > current:FFTW_LIBNAME:fftw3 > > current:LIBXCROOT:/usr/lib/ > > current:LIBXC_FORTRAN:xcf03 > > current:LIBXC_LIBNAME:xc > > current:LIBXC_LIBDNAME:x86_64-linux-gnu > > current:SCALAPACKROOT: > > current:SCALAPACK_LIBNAME: > > current:BLACSROOT: > > current:BLACS_LIBNAME: > > current:ELPAROOT: > > current:ELPA_VERSION: > > current:ELPA_LIB: > > current:ELPA_LIBNAME: > > current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ > > current:CORES_PER_NODE:1 > > current:MKL_TARGET_ARCH: > > > > Could you please advise the recommended way to compile mstar on a > > system with WIEN2k 23.1, using gfortran and OpenBLAS, without Intel > MKL? > > > > Thank you very much for your guidance. > > > > > > Best regards, > > > > Uchit Chaudhary > > > > > > _______________________________________________ > > Wien mailing list > > [email protected] > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail- > archive.com/[email protected]/index.html > > -- > ----------------------------------------------------------------------- > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Email: [email protected] > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > ------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail- > archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
