[molpro-user] undefined references in Opteron 64bit parallel build

[Dr Seth OLSEN]

Hi Molpro-Users,

I am currently building MolPro on an Opteron 64bit machine running Fedora Core 2.  I built the GA libraries using TCGMSG (I had no luck with LAM-MPI), making the changes recommended on the mailing list and successfully running test.x.  However, when I attempt to compile molpro, I run across a lot of errors of the following type (a typical example):

: undefined reference to `ga_nodeid_'
/home1/seth/molpro2002.6/lib/libmolpro.a(muwvfc.o)(.text+0xa6dc): In function `prici_':

Global Arrays v3.3.1 is installed in /home1/seth/g/ with the usual directory structure beneath.  The libraries subdirectory lib/LINUX64 is in the PATH at compile-time.  

Here is  my CONFIG file:

# MOLPRO CONFIG generated at Wed Dec  1 16:15:35 EST 2004 with version 2002.6
#               for host blackhole, architecture unix unix-i8 unix-linux unix-linux-x86_64
#
#  insert additional hosts before blackhole in above line, if desired
#
ARCHITECTURE="unix unix-i8 unix-linux unix-linux-x86_64 mpp"



# Compilers ..
CC="cc -Dpgf90 -DI64 -m64"
FC="/opt/pgi/linux86-64/5.2/bin/pgf90 -pc 64 -i8 "
F90="/opt/pgi/linux86-64/5.2/bin/pgf90 -pc 64 -i8 "
# compiler command to be used only when linking molpro.exe .. eg mpxlf on IBM SP
LINKFC="/opt/pgi/linux86-64/5.2/bin/pgf90 -pc 64 -i8 "
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="-fast"
# compiler explicit no optimisation
CDEF="-DSEEK=.001 -DSPEED=200000   -DLARGEFILES -DZLIB -DHAVE_INTTYPES_H   -DMA_ALLOC -DMOLPROC_PAR"
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="mpp eaf blas4"
# additional directories to be compiled in mpp case
MPPDIR="mpp"
# additional libraries and link options
LIBS="  -lz"
LINKOPT="-g77libs"
# non-standard location of system libraries
LIBDIR="/home1/seth/g/lib/LINUX64"
# GKS X-windows library
GKSLIB="-lgks0"
# BLAS library
BLASLIB="-L/usr/lib64 -lblas -R/usr/lib64"
# LAPACK library
LAPACKLIB=""
# MPP?
MPP="1"
MPPX="0"
WRAPPER="/home1/seth/g/tcgmsg/ipcv4.0/parallel"
USE_MPI=""
USE_LAPI=""
USE_MYRINET=""
MPI_LIB=""
MPPNAME="tcgmsg"
ARCHNAME="amd64"
MPITYPE=""
MPIBASEDIR=""
MYRINET_LIB=""
MYRINET_LINKPARS="-lpthread"
MPIGM_FORMAT="0"
USE_GIO="0"
# files in src/ to be compiled without optimization
F77VERSION="pgf90 5.2-4"
NO_OPT="util/iow.f util/displace.f dft/dftigrad.f ccsd/uccsd.f"
F_OPT1="casvb/symut_cvb.f casvb/ci_cvb.f seward/qzit.f"
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="/home1/seth/bin"
INSTLIB="/home1/seth/lib/molpro-mpp-Linux-x86_64-i8-2002.6"
INSTHTML=""
INSTCGI=""
# makedepend configuration
MAKEDEPEND_OPTIONS=""
MODULE_SUFFIX="mod"
# non-default libraries
LIBDIR_tcgmsg=/home1/seth/g/lib/LINUX64
BLASLIB_amd64="-L/usr/lib64 -lblas -R/usr/lib64"
WRAPPER_tcgmsg=/home1/seth/g/tcgmsg/ipcv4.0/parallel
PARSE=parse-x86_64-unknown-linux-gnu-i8.o.gz

Before the onset of the 'undefined reference' errors (there are too many to include here), there is this line:

linking /home1/seth/molpro2002.6/bin/molprop_2002_6_i8_amd64_tcgmsg.exe
link failed
/opt/pgi/linux86-64/5.2/bin/pgf90 -pc 64 -i8 -fast -g77libs -o /home1/seth/molpro2002.6/bin/molprop_2002_6_i8_amd64_tcgmsg.exe molver.o molpro.o -L/home1/seth/molpro2002.6/lib -lmolpro -L/home1/seth/g/lib/LINUX64 -lglobal -ltcgmsg -lma -lpario -larmci -lgks0 -L/usr/lib64 -lblas -R/usr/lib64 -L/home1/seth/g/lib/LINUX64 -lglobal -ltcgmsg -lma -lpario -larmci -lz


Can anyone shed some light on this?

Cheers,

Seth


ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms

Dr Seth Olsen, PhD
Postdoctoral Fellow, Computational Systems Biology Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au 

ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms