[molpro-user] Molpro2002.6 installation problem on Opteron

[Jyh-Shyong Ho]

Hi,

I have some problem in installation of Molpro 2002.6 on our dual
dual-core Opteron
cluster, perhaps someone can provide some hint to solve this problem.
My CONFIG file is attached. I am using Pathscale compiler, Intel MKL
library nad
MPI version of GA with MPICH compiled with Pathscale.
The most part pf compilation is OK, only fail in the link stage, I got a
lot of
complains on multiple definition of many subroutines:
...
if [ ! -r ../lib/libmolpro.a ]; then \
echo "Rebuilding ../lib/libmolpro.a from scratch" ;\
ar -q ../lib/libmolpro.a licence.o ; \
ar -q ../lib/libmolpro.a [A-Z]*/*.o ; \
ar -q ../lib/libmolpro.a [a-h]*/*.o ; \
ar -q ../lib/libmolpro.a [i-z]*/*.o ; \
true ../lib/libmolpro.a ; \
else \
echo "Updating ../lib/libmolpro.a" ;\
make ../lib/libmolpro.a ; \
fi
Updating ../lib/libmolpro.a
make[2]: Entering directory `/opt/chem/molp/molpro2002.6/src'
make[2]: `../lib/libmolpro.a' is up to date.
make[2]: Leaving directory `/opt/chem/molp/molpro2002.6/src'
make[1]: Leaving directory `/opt/chem/molp/molpro2002.6/src'
link date: 17 Dec 2005 16:34:06 ; version: 2002.6
Installed patches: absoft_opt1 absoft_quad acml altix_reshape
amd64_ifc_i8_blas4a ampr blas_mkl_ia32 bug594 cardiff_doc cardiff_driver
cidps_orthp ciexit cioccsym citation compress config_pathscale
configure_xeon coreocc corlsi darwin_conf defbas_update dft_orbital_hi
displace4 doc_module1 doc_module2 dplace enest_dummy erel_variables
fcibig fix956b fix_kraft1 fujitsu_conf fujitsu-ssl2 ga_conflict2
hpux1131 ia64_efc81 ia64root_check ia64_static ifc_bug intel9b
lapack_init lapi_configure largefiles lsint lvec merge_orbdom mkl60
mkl61 mkl721cluster modelopt molden_orbital_normalization mpp_string
mpputil multi_dens mxm_fujitsu mxmsu natorb nec_parse opteron2 opteron6
opteron_conf opteron_parse2 orbdom_format parse_i686_i4_compat
parse_ia64 parse_x86_64_i4 patcher_printf pathf90 pbs_nodelist
pname_intsize posinp project_dav prop_qm pseudo_libmol2
readop_multipole_nps riblcc_inout rpm_key scfocc scfocc2 sse2 sun_forte8
sx_updates tran3_core_restart uncompress updui_trap_overflow void_dlnu
wrapper_makefile xlf9a xlf_ndi2
molver.f: compiling ... done
linking /opt/chem/molp/molpro2002.6/bin/molprop_2002_6_i8_mpp.exe
link failed
/opt/pathscale/bin/pathf90 -i8 -fno-second-underscore -woff -align64 -O2
-o /opt/chem/molp/molpro2002.6/bin/molprop_2002_6_i8_mpp.exe molver.o
molpro.o -L/opt/chem/molp/molpro2002.6/lib -lmolpro
-L/opt/chem/molpro/ga34b/lib/LINUX64 -lglobal -ltcgmsg-mpi
-L/opt/mpich/pathscale/lib/../lib -lmpich
-L/opt/chem/molpro/ga34b/lib/LINUX64 -lma -lpario -larmci -lgks0
-L/opt/intel/mkl/8.0/lib/em64t -lmkl_lapack -lmkl -lvml -lguide
-L/usr/lib64 -lpthread -L/opt/chem/molpro/ga34b/lib/LINUX64 -lglobal
-ltcgmsg-mpi -L/opt/mpich/pathscale/lib/../lib -lmpich
-L/opt/chem/molpro/ga34b/lib/LINUX64 -lma -lpario -larmci -lz
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0x0): In
function `ersatz_':
: multiple definition of `ersatz_'
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0x0): first
defined here
/usr/bin/ld: Warning: size of symbol `ersatz_' changed from 338 in
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o) to 530 in
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0x9c): In
function `keychk_':
: multiple definition of `keychk_'
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0x9c): first
defined here
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0x9d): In
function `systat_':
: multiple definition of `systat_'
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0x9d): first
defined here
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0x9e): In
function `m1mmh_':
: multiple definition of `m1mmh_'
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0x9e): first
defined here
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0xaa): In
function `prjmmh_':
: multiple definition of `prjmmh_'
...
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(sew_molpro.o)(.text+0x73c7):
In function `iclock_':
: multiple definition of `iclock_'
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(sew_molpro.o)(.text+0x6930):
first defined here
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(sew_molpro.o)(.text+0x73e7):
In function `zlcase_':
: multiple definition of `zlcase_'
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(sew_molpro.o)(.text+0x6950):
first defined here
/opt/chem/molpro/ga34b/lib/LINUX64/libglobal.a(base.o)(.text+0x6e39): In
function `ga_nnodes_':
base.c: multiple definition of `ga_nnodes_'
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0x212): first
defined here
/usr/bin/ld: Warning: size of symbol `ga_nnodes_' changed from 8 in
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o) to 47 in
/opt/chem/molpro/ga34b/lib/LINUX64/libglobal.a(base.o)
/opt/chem/molpro/ga34b/lib/LINUX64/libglobal.a(base.o)(.text+0x6dc7): In
function `ga_nodeid_':
base.c: multiple definition of `ga_nodeid_'
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0x222): first
defined here
/usr/bin/ld: Warning: size of symbol `ga_nodeid_' changed from 8 in
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o) to 58 in
/opt/chem/molpro/ga34b/lib/LINUX64/libglobal.a(base.o)
collect2: ld returned 1 exit status

Something has to be modified in my CONFIG file. Any suggestion?

Best regards

Jyh-Shyong Ho, Ph.D.
Research Scientist
National Center for High Performance Computing
Hsinchu, Taiwan, ROC
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