Dear all, I would like to confirm that the first solution posted by Dr. Gavin Abo works !! I followed section 11.1.1 of the Users Guide (ifort case) and the SCF cycle with mBJ is running without problems. There is only a little misprint in the WIEN2k_12 Users Guide, it is "add -lfftw2xf_intel"... instead of "add -lfftw2xf"... (at least for ifort 2011.3.174). Thank you very much for the help, Luis Ogando
2012/8/24 Fecher, Gerhard <fecher at uni-mainz.de> > Gavin is right, COMPLEX(8) is the same as COMPLEX*16 > COMPLEX(8) is also the same as DOUBLE COMPLEX (16 bytes, (128 bits)) > and fits to > REAL(8) (8 bytes, (64 bits)) > as it consists of two real 8 bytes numbers > > > Ciao > Gerhard > > ==================================== > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > ________________________________________ > Von: wien-bounces at zeus.theochem.tuwien.ac.at [ > wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Gavin > Abo [gsabo at crimson.ua.edu] > Gesendet: Freitag, 24. August 2012 02:00 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] Problems in the 1st step of the SCF cycle of mBj > > I believe "complex(kind=8)" is the same as "complex*16", just a different > notation for it. > > If the suggested possible fix works, an if statement in vresp.F to use the > lines like "DWORK(:)" for fftw2/3 and "DWORK(*)" for fftpack would be > needed. Else, probably the original fft_modules.F and vresp.F would have > to be used with some type of changes in fftpack_helpers.f instead. > > On 8/23/2012 5:24 PM, Laurence Marks wrote: > > Can you change everything to complex*16 ? It makes sense to do everything > with double precision, I would be concerned with the accuracy of complex*8 > as well as mixing precisions. > > --------------------------- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu<http://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 Aug 23, 2012 6:19 PM, "Gavin Abo" <gsabo at crimson.ua.edu<mailto: > gsabo at crimson.ua.edu>> wrote: > The situational problem with the fftpack routine might be due to some > inconsistency in the array usage. Maybe Prof. Blaha can provide or confirm > whether the fix below works properly. > > Lines 392-294 in SRC_lapw0/fft_modules.F: > > real(kind=8) :: DWORK(:) > complex(kind=8) :: CWORK(:) > complex(kind=8) :: C(LDC1,LDC2,N3,2) > > Lines 21-22 in SRC_lapw0/vresp.F: > > DOUBLE PRECISION DWORK(:) > COMPLEX*16 CWORK(:) > > It runs without error with the following changes. > > Lines 392-293 in SRC_lapw0/fft_modules.F: > > real(kind=8) DWORK(*) > complex(kind=8) CWORK(*) > > "complex(kind=8) C(LDC1,LDC2,N3,2)" needed too?? > > Lines 21-22 in SRC_lapw0/vresp.F: > > DOUBLE PRECISION DWORK(*) > COMPLEX*16 CWORK(*) > > as the subroutine in SRC_lapw0/fftpack_helpers.f has "DWORK(*)" > > On 8/23/2012 12:58 PM, Gavin Abo wrote: > I was able to reproduce the error with your files when the fftpack routine > is used in Wien2k 12.1. Ran a couple cycles, and the error did not appear > when fftw3 was used instead. So a possible solution may be to use the > fftw3 library. > > The fftw3 may be faster than the fftpack, so you probably want to use it > anyway. It should be easy to use the fftw3 on Debian. fftw3 might already > be installed or I believe you can install it with: > > apt-get install libfftw3-dev > > Open the Makefile in a text editor: > > vi $WIENROOT/SRC_lapw0/Makefile > > Edit and save settings to use for sequential (non-mpi): > > FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3 -traceback > R_LIBS = -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread > -lmkl_core -openmp -lpthread -lfftw3 > > In $WIENROOT/SRC_lapw0: > > make > cp lapw0 .. > > As described in section 11.1.1 of the Wien2k 12.1 userguide, the same can > be done with lapw2. Instructions for using the possible faster mkl-fftw3 > for sequential (non-mpi) instead of the above described fftw3 from a Debian > repository is also given. > > On 8/23/2012 8:06 AM, Luis Carlos Ogando Dacal wrote: > Dear Wien2k users and developers, > > I would like to report the same problem sent to the list by Dr. Eitel > Peltzer. > I am running WIEN2k_12.1 on a DELL Precision workstation with two > QuadCore Xeon processors and Debian Linux. It was compiled using ifort > 2011.3.174, icc and MKL. The compilation options were: > > O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip > -DINTEL_VML -traceback > L Linker Flags: $(FOPT) > -L/opt/intel/composerxe-2011.3.174/mkl/lib/intel64 -pthread > P Preprocessor flags '-DParallel' > R R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 > -lmkl_intel_thread -lmkl_core -openmp -lpthread > > I have followed section 4.5.9 of the Users Guide and everything is 0K > until the change of indxc to 28 in case.in0 and 50 in case.in0_grr. After > this, the SCF cycle stops in the second lapw0 run with the following error > message: > > hup: Command not found. > LAPW0 END > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PC Routine Line Source > lapw0 000000000040505E c3fft_1_ 119 > fftpack_helpers.f > lapw0 0000000000412D5B fftpack_mp_c3fft_ 397 > fft_modules.F > lapw0 000000000047F4EC vresp_ 106 vresp.F > lapw0 0000000000495769 xcpot3_ 147 > xcpot3.F > lapw0 000000000045C064 MAIN__ 1935 lapw0.F > lapw0 0000000000403D6C Unknown Unknown Unknown > libc.so.6 00002B1096C82C8D Unknown Unknown Unknown > lapw0 0000000000403C69 Unknown Unknown Unknown > > > stop error > > > I am sending the case.struct and case.in0 files as requested by Prof. > Blaha. I have also saved the previous PBE calculation and I can send it if > necessary (8.5 MB). > Thanks in advance, > Luis Ogando > > > > > _______________________________________________ > 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 > > > _______________________________________________ > Wien mailing list > 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/20120824/7a49cc47/attachment-0001.htm>