I tried removing the "-DINTEL_VML" and it now the scf cycle works just fine. Should I leave it like this, or should I re-compile the whole thing without "-DINTEL_VML". Or should I do something different.
Thanks, Jason Quoting Laurence Marks <L-marks at northwestern.edu>: > The changes you made "should" not matter, since you changed the > complex version and TiC (and line 384) are for the real version. Two > thoughts: > > a) Download a clean version of SRC_lapw1 from the website, unzip/untar > it and do a sdiff of hamilt.F to ensure that you have changed nothing > else by mistake. > > b) Remove "-DINTEL_VML" from your compilation options (just for lapw1) > and recompile then test. If this works then you have a bad libsvml > and/or incompatible versions/ifort or similar. You might be picking up > the version from mkl rather than ifort, check the order in the linking > or how you are setting up, e.g. via sourcing the sh/csh compiler > scripts. > > If neither of these helps, I would suspect something wrong in your > input files -- try one of the other examples. > > N.B., I assume that you have turned on some debug options for initial > testing, which is wise but you will want to remove them later. > > On Thu, Oct 27, 2011 at 5:34 PM, <vielmaj at onid.orst.edu> wrote: >> Hello, >> >> I am getting a divide by zero error in the lapw1 routines. >> >> I compiled with the ifort 10 and mkl 9 compilers. ?To compile completely >> with no errors, I had to make the following changes n SRC_lapw1/hamilt.F >> program below for me using an older compiler. >> >> ! in case of older mk/vml you may miss vzcis (IPO Error: unresolved : >> vzcis_) >> ! Either upgrade the libraries (ifort+mkl) or: >> ! Comment the line below and uncomment the other ones. >> ! Uncomment also all other lines above where ? help_tmpcos occurs >> >> !!_COMPLEX ? ? ? ? call vzcis(j_end(ihelp),help1,help_exp) >> !_COMPLEX ? ? ? ? call vdcos(j_end(ihelp),help1,help_tmpcos) >> !_COMPLEX ? ? ? ? call vdsin(j_end(ihelp),help1,help_tmpsin) >> !_COMPLEX ? ? ? ? do j = 1, j_end(ihelp) >> !_COMPLEX ? ? ? ? ? ?help_exp(j) = dcmplx(help_tmpcos(j),help_tmpsin(j)) >> !_COMPLEX ? ? ? ? end do >> >> #these three lines below are also in hamilt.F that were uncommented >> !_COMPLEX ? ? ?deallocate( help_tmpcos, help_tmpsin ) >> !_COMPLEX ? ? ?DOUBLE PRECISION, allocatable :: ? help_tmpsin(:), >> help_tmpcos(:) >> !_COMPLEX ? ? ?allocate( help_tmpcos(HSdim_r), help_tmpsin(HSdim_r) ) >> >> Once I run the TiC example, I get this error. >> >> hup: Command not found. >> Invalid null command. >> ?LAPW0 END >> Invalid null command. >> forrtl: severe (71): integer divide by zero >> Image ? ? ? ? ? ? ?PC ? ? ? ? ? ? ? ?Routine ? ? ? ? ? ?Line ? ? ? ?Source >> lapw1 ? ? ? ? ? ? ?000000000049B8F2 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown >> lapw1 ? ? ? ? ? ? ?000000000049BAF0 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown >> lapw1 ? ? ? ? ? ? ?00000000004932D4 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown >> lapw1 ? ? ? ? ? ? ?000000000042D547 ?hamilt_ ? ? ? ? ? ? ? ? ? 384 >> ?hamilt_tmp_.F >> lapw1 ? ? ? ? ? ? ?000000000041CC99 ?calkpt_ ? ? ? ? ? ? ? ? ? 156 >> ?calkpt_tmp_.F >> lapw1 ? ? ? ? ? ? ?000000000044A312 ?MAIN__ ? ? ? ? ? ? ? ? ? ? 61 >> ?lapw1_tmp_.F >> lapw1 ? ? ? ? ? ? ?0000000000413B4E ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown >> libc.so.6 ? ? ? ? ?00002B735713A30D ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown >> lapw1 ? ? ? ? ? ? ?0000000000413A69 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown >> >>> ?stop error >> >> >> It links to the following line in the hamilt.F program. >> >> !_REAL ? ? ? ? ? ?call vdcos(j_end(ihelp),help1,help_cos) >> >> Thanks for you help, >> >> Jason Vielma >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > > > -- > Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu > "Research is to see what everybody else has seen, and to think what > nobody else has thought" > Albert Szent-Gyorgi > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >