To clarify, the guide from the Intel website is misleading and/or nonsense!
The switch -i8 makes the default size for integers 8 bytes (integer*8 or KIND=8) which will almost certainly break large parts of Wien2k which uses "standard" Fortran where the default size of intergers is 4 bytes. (I rate it at a 1% chance that it will work.) The flag -r8 makes the default size of reals 8 bytes which is what Wien2k uses almost everywhere -- this may be the same as -pc80 (Intel keeps changing its options). With a few exceptions all real variables in Wien2k are double precision and -r8 will just catch a few constants which have not been properly declared (technically minor bugs). As Gavin said, you also should use lp64 not ilp64. Last, but not least, I suggest changing -ip to -ipo1, add -O2, remove -pad and add -assu buff . The last one is very important and can lead to a factor of 2 or more speed improvement on busy networks. I also like to use -i-static -fminshared -xHost for the final executables. I suggest that you look through the ifort man page to understand what these options do, and experiment a bit. On Wed, Jun 5, 2013 at 12:50 AM, Gavin Abo <gs...@crimson.ua.edu> wrote: > For 64 bit, I think you have to compile Wien2k with interface layer without > "I" (i.e., LP64). > > On 6/4/2013 5:57 PM, Laurence Marks wrote: > > For certain change -i8 and replace it by -r8. > > --------------------------- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu 1-847-491-3996 > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > > On Jun 4, 2013 6:28 PM, "qinfang zhang" <qfangzh...@gmail.com> wrote: >> >> Dear Sir, >> >> I tried to install wien2k on my own cluster. My system is Debian wheezy, >> amd64 and the version of Ifort is l_fcompxe_intel64_2013.4.183 >> >> I always have this problem when using the latest ifort 64 bit. >> >> recpr.f(210): error #6285: There is no matching specific subroutine for >> this generic subroutine call. [DOREALLOCATE] >> call doreallocate(kzz, 3, nwav1) >> -------------^ >> recpr.f(228): error #6285: There is no matching specific subroutine for >> this generic subroutine call. [DOREALLOCATE] >> call doreallocate(kzz, 3, nk) >> -------------^ >> compilation aborted for recpr.f (code 1) >> >> If I use the same version 32 bit ifort, it is OK. >> >> >> >> The following is set as the guide from intel website. >> >> Current settings: >> O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML >> -traceback -i8 -I$(MKLROOT)/include/intel64/ >> ilp64 -I$(MKLROOT)/include >> L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread >> P Preprocessor flags '-DParallel' >> R R_LIB (LAPACK+BLAS): -L$(MKLROOT)/lib/intel64 >> $(MKLROOT)/lib/intel64/libmkl_blas95_ilp64.a >> $(MKLROOT)/lib/intel64/libmkl_lapack95_ilp64.a -lmkl_intel_ilp64 >> -lmkl_sequential -lmkl_core -lpthread -lm >> >> >> Best Regards, >> qinfang >> >> -- >> Qinfang Zhang ( 张勤芳 ) >> Key Laboratory for Advanced Technology in Enviromental Protection of >> Jiangsu Province >> Yancheng Institue of Technology >> No. 9 Yingbin Avenue, Yancheng, Jiangsu, P.R. China >> Email: qfangzh...@gmail.com ; q.zh...@riken.jp >> Tel: 0086-515-88298920 Mobile: 0086-15161992601 > > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html