Building Molpro for Alpha Linux

[David Smith]

Hi,

I am trying to complile molpro on a newly installed alpha linux system
(RedHat 7.2).

I have downloaded the Compaq compilers and installed them via rpm and
they seem to work OK for other commercial packages (Gaussian, Amber ..).

The problem I have with molpro is that I don't get past the fist linking
(ld) step.  That is, the make proceeds with compliling echo.c and then
the linking step for echo just uses cpu time and does nothing. I have
tried several variations and, at this stage, I didn't let it try to link
for more than three hours. However, it is not possible that a simple ld
command could take anywhere near that long, right ?

The process that is actually chewing cpu time is:

/usr/bin/ld -o echo -i8 
-L/usr/lib/compaq/ccc-6.5.9.001-6/alpha-linux/lib
-L/usr/lib/gcc-lib/alpha-redhat-linux/2.96
-L/usr/lib/gcc-lib/alpha-redhat-linux/2.96/../../..

I have included below my CONFIG file. You can see from here that I am
using the ccc (compaq c compiler), as I understand that gcc can't handle
8 bit integers. However, /usr/bin/ld seems to be a gnu utility. This did
not seem to matter in my other compilations with ccc.
I do not have a /usr/lib/compaq/ccc-6.5.9.001-6/alpha-linux/lib
directory (only a man, bin and include but no lib). The other libraries
associated with the ccc seem to be in /usr/lib which seems to be
searched as
/usr/lib/gcc-lib/alpha-redhat-linux/2.96/../../.. above. I added
/usr/lib to LIBS=" " explicitly in the CONFIG file and, although it was
searched, it did not help the problem.

In the end I would like to use the system blas and the CONFIG file below
shows my attempt to do this. However, even if I try with BLAS=0 I still
can't get past the linker step.

Any suggestions would be greatly appreciated.  Thanks.

CONFIG file to follow.



# MOLPRO CONFIG generated at Thu Sep 26 12:37:21 CEST 2002 with version
2002.3
#               for host kathy, architecture unix unix-i8 unix-linux
unix-linux-alpha
#
#  insert additional hosts before kathy in above line, if desired
#
ARCHITECTURE="unix unix-i8 unix-linux unix-linux-alpha"



# Compilers ..
CC="ccc -i8 -DI64"
FC="fort -i8 -assume no2underscores"
F90="fort -i8 -assume no2underscores"
# compiler command to be used only when linking molpro.exe .. eg mpxlf
on IBM SP
LINKFC="fort -i8 -assume no2underscores"
YACC="bison -b y"
ARFLAGS="-r"
# C defines
# nb    SEEK is disk seek speed in seconds
#       SPEED is disk transfer rate in 8 bytes/second
# compiler optimisation
COPT="-O3"
FOPT="-arch host -tune host -fast -O"
# compiler explicit no optimisation
CDEF="-DSEEK=.001 -DSPEED=200000    "
CNOPT=" "
COPT1="-O1"
COPT2="-O2"
FNOPT=" "
FOPT1="-O1"
FOPT2="-O2"
FOPT3="-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="blas1 blas2 blas3"
# additional directories to be compiled in mpp case
MPPDIR=""
# additional libraries and link options
LIBS=" "
LINKOPT="-lcrypt"
# non-standard location of system libraries
LIBDIR=""
# GKS X-windows library
GKSLIB="-lgks0"
# BLAS library
BLASLIB="-L/usr/lib -lcxml"
# LAPACK library
LAPACKLIB=""
# MPP?
MPP="0"
MPPX="0"
WRAPPER=""
USE_MPI=""
USE_LAPI=""
USE_MYRINET=""
MPI_LIB=""
MPPNAME=""
ARCHNAME=""
MPITYPE=""
MPIBASEDIR=""
MYRINET_LIB=""
MYRINET_LINKPARS=""
# files in src/ to be compiled without optimization
F77VERSION="    Compaq Fortran V1.2.0-1882"
NO_OPT="util/compression.c"
F_OPT1="multi/musamc.f"
F_OPT2=" "
F_OPT3=" "
C_OPT1=" "
C_OPT2=" "
# use malloc replacement?
GMALLOC="0"
# ranlib command (if not needed, true)
RANLIB="ranlib"
# 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"
# installation directories
INSTBIN="/scr1/molpro/bin"
INSTLIB="/scr1/molpro/lib"
INSTHTML="/scr1/molpro/html"
INSTCGI="/scr1/molpro/cgi"
# makedepend configuration
MAKEDEPEND_OPTIONS=""
MODULE_SUFFIX="mod"
# non-default libraries
PARSE=parse-alphaev6-unknown-linux-gnu-i8.o.gz





 
---------------------------------------
Dr. David Smith
Department of Chemistry
Ludwig Maximilians University
Butenandt-Str. 5-13, D-81377 Munich
Germany
Tel.: +49 (0)89 2180 7740
Fax.: +49 (0)89 2180 7738
e-mail: David.Smith at cup.uni-muenchen.de
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