[molpro-user] molpro2008.1 AIX

[rossi at york.cuny.edu]

Hello JT and Jyh-Shyong:

I am appending a file CONFIG.LAPI64_ARR which I received from Dr. Kallies
and then I modified it further.

You must also make some changes to it.  I think it will be obvious.

One must symlink CONFIG.LAPI64_ARR to CONFIG.

Please let me know if this helps.

Regards,

angelo
-------------- next part --------------
# 
# ---
ARCHITECTURE="unix unix-i8 unix-ibm mpp"

# -- Compilers ..
F77VERSION="9.1.0.4"
FORTVERSION="xlf9.1.0.4"
CC="cc -q64 -qmaxmem=-1 -qarch=auto"
FC="xlf_r -I. -qzerosize -qcharlen=1024 -qextname -qmaxmem=-1 -qnolm -qarch=auto -qtune=auto -qcache=auto -q64 -qwarn64 -qintsize=8 -Wl,-bbigtoc"
F90="xlf_r -I. -qzerosize -qcharlen=1024 -qextname -qmaxmem=-1 -qnolm -qarch=auto -qtune=auto -qcache=auto -q64 -qwarn64 -qintsize=8 -Wl,-bbigtoc -qsuffix=f=f90 -qfree=f90"
LINKFC="mpxlf_r -I. -qzerosize -qcharlen=1024 -qextname -qmaxmem=-1 -qnolm -qarch=auto -qtune=auto -qcache=auto -q64 -qwarn64 -qintsize=8 -Wl,-bbigtoc"
YACC="yacc"
ARFLAGS="-X64 -r"
PERL="1"
PERLEXE="/usr/bin/perl"
PERLVERSION="5.008"

# -- C defines
# nb	SEEK is disk seek speed in seconds
#	SPEED is disk transfer rate in 8 bytes/second
CDEF="-DSEEK=.001 -DSPEED=13107200 -DI64 -DAIX42 -DAIX5 -DNOALRM -DUSE_LAPI -DMPIGM_FORMAT=1 -DHAVE_INTTYPES_H -DMOLPRO_GETOPTLONG -DMA_ALLOC -DMOLPROC_PAR" 

# -- compiler optimisation
COPT="-O2"
FOPT="-O3 -qstrict"

# -- compiler explicit no optimisation
CNOPT="-qnooptimize"
COPT1="-O"
COPT2="-O2"
FNOPT="-O0"
FOPT1="-O"
FOPT2="-O2"
FOPT3="-O3 -qstrict -qnosave"
# -- compiler debug flag
CDEBUG="-g -qfullpath"
FDEBUG="-g -qfullpath"

# -- static variables
FSTATIC=""
# 64-bit integers
FI64="-qintsize=8"

# -- profiling
FPROFILE="-p"
CPROFILE="-p"

# -- additional pre-processor flags
FTCFLAGS="mpp eaf blas4 hlrn bkafix"

# -- additional directories to be compiled in mpp case
MPPDIR="mpp"
SLATERDIR=""

# -- additional libraries and link options
PERFDIR=""
LIBS=""
LINKOPT=""

# -- non-standard location of system libraries
LIBDIR="/aws/comm/global-3.3.3/LAPI/I8"

# -- GKS X-windows library
GKSLIB="-lgks0"

# -- BLAS library
BLASLIB="-lessl_r"

# -- LAPACK library
LAPACKLIB=""

# -- MPP?
MPP="1"
MPPX="0"
SLATER=0
WRAPPER="/usr/bin/poe"
USE_MPI=""
USE_LAPI="1"
USE_MYRINET=""
MPI_LIB=""
MPPNAME="LAPI"
ARCHNAME="PWR4_64"
MPITYPE=""
MPIBASEDIR=""
MYRINET_LIB=""
MYRINET_LINKPARS=""
MPIGM_FORMAT="1"
USE_GIO="0"
USE_GATOOLS="0"

# -- files in src/ to be compiled without optimization
NO_OPT=""
F_OPT1="mrci/ciinp.f sapt/response.f90"
F_OPT2="Molcas/pget2.f dtraf/dtfint2.f blas/mxm.f blas/mxm3.f blas/mxm4.f local/mxmadd.f"
F_OPT3="explicit/explicit_util.f util/getvar.f eom/ldip.f"
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 -X 32_64"

# -- installation directories
INSTBIN="/aws/chem/molpro2006.1/bin"
INSTLIB="/aws/chem/molpro2006.1/lib"
INSTHTML=""
INSTCGI=""

# -- makedepend configuration
MAKEDEPEND_OPTIONS=""
MODULE_SUFFIX="mod"
MODULE_FLAG="-I"

# -- non-default libraries
PARSE=parse-rs6000-ibm-aix5.3.0.0-i8.o.gz