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
