Gavin, I did that and the problem remains. So at the moment, I will stay with by adding a simple writing statement in the lapwso.f file.
Thanks, Jianxin From: Gavin Abo <gsabo at crimson.ua.edu<mailto:gs...@crimson.ua.edu>> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>> List-Post: wien@zeus.theochem.tuwien.ac.at Date: Thu, 20 Dec 2012 11:54:37 -0700 To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>> Subject: Re: [Wien] Some interesting observation with "runsp_lapw -so -orb"on Mac OSX Yes, FPOPT is for mpi parallel not serial. For serial, you need for fftw3: O Compiler options: -free -mp1 -prec-div -pc80 -pad -align -traceback -DFFTW3 R R_LIB (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -L/opt/local/fftw3/lib/ -lfftw3 This requires that you download ( http://fftw.org/download.html) and install fftw3.3.3 at /opt/local/fftw3/. Alternatively, you could use the mkl-fftw3 library. For that, refer to the Wien2k user guide "11.1.1 Installation tips for mpich and fftw (either version 2.1.5 or 3.3". On 12/20/2012 11:41 AM, Zhu, Jianxin wrote: Gavin, Yes. I am using serial mode for my Mac machines. This is what I have in the siteconfig_lapw procedure --- .... Recommended options for system linuxif111 are: Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback Linker Flags: $(FOPT) -L/opt/intel/Compiler/11.1/046/mkl/lib/em64t -pthread Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide Current settings: O Compiler options: -free -mp1 -prec-div -pc80 -pad -align -traceback L Linker Flags: $(FOPT) -L/opt/intel/Composer/mkl/lib P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread S Save and Quit Q Quit abandon changes To change an item select option. Selection: Do you mean I have to put in -DFFTW3 explicitly? In the OPTIONS file, I do see current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -DFFTW3 But that's for MPI running, right? If I look at the recommended options (as copied/pasted above), there is no -DFFTW3 there. Maybe I haven't understand your point correctly? Do you want me to put -DFFTW3 explicitly behind the option FOPT lineso that it changes from -free -mp1 -prec-div -pc80 -pad -align -traceback to -free -mp1 -prec-div -pc80 -pad -align -traceback -DFFTW3 ? Thanks, Jianxin _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121220/32d33ce3/attachment.htm>