# MOLPRO CONFIG generated at Thu May 25 22:10:19 BST 2006 with version 2006.0 # for host theory, architecture unix unix-i8 unix-linux unix-linux-x86_64 # # insert additional hosts before theory in above line, if desired # ARCHITECTURE="unix unix-i8 unix-linux unix-linux-x86_64 mpp" # Compilers .. CC="cc -Difc -DI64 -m64" FC="/opt/intel/fce/9.0/bin/ifort -pc 64 -auto -autodouble -Vaxlib -i8" F90="/opt/intel/fce/9.0/bin/ifort -pc 64 -auto -autodouble -Vaxlib -i8" # compiler command to be used only when linking molpro.exe .. eg mpxlf on IBM SP LINKFC="/opt/intel/fce/9.0/bin/ifort -pc 64 -auto -autodouble -Vaxlib -i8" YACC="bison -b y" ARFLAGS="-r" PERL="1" PERLEXE="/usr/bin/perl" PERLVERSION="5.008003" # C defines # nb SEEK is disk seek speed in seconds # SPEED is disk transfer rate in 8 bytes/second # compiler optimisation COPT="-O3" FOPT="-w -O3" # compiler explicit no optimisation CDEF="-DSEEK=.001 -DSPEED=200000 -DLARGEFILES -DMPIGM_FORMAT=1 -DZLIB -DHAVE_INTTYPES_H -DMA_ALLOC -DMOLPROC_PAR" CNOPT=" " COPT1="-O1" COPT2="-O2" FNOPT="-O0" FOPT1="-w -O1" FOPT2="-w -O2" FOPT3="-w -O3" # compiler debug flag CDEBUG="-g" FDEBUG="-g" # static variables FSTATIC=" " # 64-bit integers FI64=" " # profiling FPROFILE="-p" CPROFILE="-p" # additional pre-processor flags FTCFLAGS="mpp eaf blas4" # additional directories to be compiled in mpp case MPPDIR="mpp" SLATERDIR="" # additional libraries and link options LIBS=" -lz" LINKOPT="-Wl,-rpath,/opt/intel/fce/9.0/lib -openmp" # non-standard location of system libraries LIBDIR="/usr/local/ga-4-0/lib/LINUX64" # GKS X-windows library GKSLIB="-lgks0" # BLAS library BLASLIB="-L/opt/intel/mkl/8.0.1/lib/em64t -lmkl_em64t -Wl,-rpath,/opt/intel/mkl/8.0.1/lib/em64t" # LAPACK library LAPACKLIB="" # MPP? MPP="1" MPPX="0" SLATER=0 WRAPPER="/usr/local/ga-4-0/tcgmsg/ipcv4.0/parallel" USE_MPI="" USE_LAPI="" USE_MYRINET="" MPI_LIB="" MPPNAME="tcgmsg" ARCHNAME="x86_64" MPITYPE="" MPIBASEDIR="" MYRINET_LIB="" MYRINET_LINKPARS="" MPIGM_FORMAT="1" USE_GIO="0" USE_GATOOLS="0" # files in src/ to be compiled without optimization F77VERSION="Intel(R) Fortran Compiler for Intel(R) EM64T-based applications, Version 9.0 Build 20051201 " FORTVERSION="ifort9.0" NO_OPT="blas/lapack0.f" F_OPT1=" " F_OPT2=" " F_OPT3=" " C_OPT1=" " C_OPT2=" " # ranlib command (if not needed, true) RANLIB="true" # ls command to get user and group LSFULL="ls -l" # cp -p if it exists, else cp CP="cp -p" # tar command TAR="tar" # awk command AWK="awk" # strip command STRIP="strip" # installation directories INSTBIN="/opt/molpro/bin" INSTLIB="/opt/molpro/lib/molpro-mpp-Linux-x86_64-i8-2006.0" INSTHTML="/srv/www/htdocs/molpro/molpro2006.0" INSTCGI="/srv/www/htdocs/molpro/molpro2006.0" # makedepend configuration MAKEDEPEND_OPTIONS="" MODULE_SUFFIX="mod" MODULE_FLAG="-I" # non-default libraries LIBDIR_tcgmsg=/usr/local/ga-4-0/lib/LINUX64 BLASLIB_x86_64="-L/opt/intel/mkl/8.0.1/lib/em64t -lmkl_em64t -Wl,-rpath,/opt/intel/mkl/8.0.1/lib/em64t" WRAPPER_tcgmsg=/usr/local/ga-4-0/tcgmsg/ipcv4.0/parallel PARSE=parse-x86_64-unknown-linux-gnu-i8.o.gz