Known problems and tips for Dirac

• Optimized BLAS libraries
• Problems on IBM AIX
• Installation on Mac OS X with xlf

Optimized BLAS libraries

• BLAS-routines.
  A reference implementation of the BLAS routines used is provided but we recommend installing an optimized version. Configure will try to locate such a library, if it does not find it we strongly advise you to install the atlas package that provides a robust and fast self-optimizing implementation of these BLAS routines.
 
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Problems on IBM AIX

• Namelist input under AIX
  There have been some problems with NAMELIST on IBM. There are two solutions
  1. Instead of terminating your namelist input with &END use a /. Example
     &RELCCSD NELEC=5,5, TIMING=T, DOENER=F /
  2. Set the environment variable XLFRTEOPTS. Example:
     % setenv XLFRTEOPTS 'NAMELIST=OLD'
     The namelist input:
     &RELCCSD NELEC=5,5, TIMING=T, DOENER=F &END
   
• Problems with MPI on AIX
  On one machine we found a problem with the linking of the MPI libraries on AIX. If your parallel runs fails with a MPI error message after having read the input, the problem is probably that you have made a 64-bit executable that is linked with a 32-bit MPI library. Currently we have no easy solution to the problem, please report to the mailing list for advice if you encounter this problem.  

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Installation on MacOsX

• XLF compiler
  On Mac OS X it is recommended to use the xlf compiler if available. A problem is that the configure script may not find the appropriate libraries and produce an incorrect Makefile.config file. There easiest solution is to replace the first lines of the Makefile.config file by
  

  ARCH        = i370-ibm-aix5.0
  #
  #
  WRKMEM      = 50000000
  DEPEND_FLAGS= -WF -DPRG_DIRAC -DSYS_AIX -DVAR_MFDS -D'INSTALL_WRKMEM=${WRKMEM}' -WF -Iinclude
  CPP_FLAGS   = -WF,-DPRG_DIRAC,-DSYS_AIX,-DVAR_MFDS,-D'INSTALL_WRKMEM=${WRKMEM}',${MODS_IBM}
  CCP_FLAGS   = -DSYS_AIX -D'INSTALL_WRKMEM=${WRKMEM}'
  F77         = xlf
  CC          = cc
  RM          = -rm
  AR          = ar
  ARFLAGS     =  rv
  OPTFLAGS    = -O3 -qstrict -qextname -q64
  OPTGFLAGS   = -g -O3 -qstrict -qextname -q64
  OPTIFLAGS   = -E
  C_OPTFLAGS  = -O3 -qstrict -q64
  LDFLAGS     = -framework vecLib
  CHEKFLAGS  = -nopure -nopretty -nocommon -nousage -noarray -notruncation -quiet \
   -noargumants -arguments=number \
   -usage=var-unitialized
  # -usage=var-unitialized:arg-const-modified:arg-alias
  # -usage=var-unitialized:var-set-unused:arg-unused:arg-const-modified:arg-alias
  INCLUDE_DIR = -WF,-Iinclude
  C_INCLUDE_DIR = -Iinclude
  LIB_LIST    =
  

   

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