Hi Prof Blaha and Wien2k users, I am trying to install Wien2k 11.1 with the following OPTIONS:
current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback current:FPOPT:$(FOPT) current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 -L/PATH-TO-FFTW3/lib/ -lfftw3_mpi -lfftw3 $(R_LIBS) current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ LAPW1 and 2 has been installed without any error but I have got the following errors in LAPW0 for parallel installation: fftw_para.o: In function `exec_fftw_para_': fftw_para.F:(.text+0x77): undefined reference to `fftwnd_f77_mpi_' fftw_para.F:(.text+0xb2): undefined reference to `fftwnd_f77_mpi_' fftw_para.o: In function `init_fftw_para_': fftw_para.F:(.text+0x105): undefined reference to `fftw3d_f77_mpi_create_plan_' fftw_para.F:(.text+0x12f): undefined reference to `fftw3d_f77_mpi_create_plan_' fftw_para.F:(.text+0x157): undefined reference to `fftwnd_f77_mpi_local_sizes_' make[1]: *** [lapw0_mpi] Error 1 make[1]: Leaving directory `/PATH-TO-WIEN2K11/Wien2k_11.1/SRC_lapw0' make: *** [para] Error 2 I have used "./configure CC=icc FC=ifort F77=ifort --prefix=/PATH-TO-FFTW3/FFTW3 --enable-mpi" in order to configure the fftw-3.3.2 and then "make" and "make install". Does anyone know what are these errors and how to solve them? Regards Reza -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120924/a5997d39/attachment.htm>