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<font face="斢X索X明體">Hi, <br>
<br>
I have some problem in installation of Molpro 2002.6 on our dual
dual-core Opteron<br>
cluster, perhaps someone can provide some hint to solve this problem.<br>
My CONFIG file is attached. I am using Pathscale compiler, Intel MKL
library nad<br>
MPI version of GA with MPICH compiled with Pathscale.<br>
The most part pf compilation is OK, only fail in the link stage, I got
a lot of<br>
complains on multiple definition of many subroutines:<br>
...<br>
if [ ! -r ../lib/libmolpro.a ]; then \<br>
echo "Rebuilding ../lib/libmolpro.a from scratch" ;\<br>
ar -q ../lib/libmolpro.a licence.o ; \<br>
ar -q ../lib/libmolpro.a [A-Z]*/*.o ; \<br>
ar -q ../lib/libmolpro.a [a-h]*/*.o ; \<br>
ar -q ../lib/libmolpro.a [i-z]*/*.o ; \<br>
true ../lib/libmolpro.a ; \<br>
else \<br>
echo "Updating ../lib/libmolpro.a" ;\<br>
make ../lib/libmolpro.a ; \<br>
fi<br>
Updating ../lib/libmolpro.a<br>
make[2]: Entering directory `/opt/chem/molp/molpro2002.6/src'<br>
make[2]: `../lib/libmolpro.a' is up to date.<br>
make[2]: Leaving directory `/opt/chem/molp/molpro2002.6/src'<br>
make[1]: Leaving directory `/opt/chem/molp/molpro2002.6/src'<br>
link date: 17 Dec 2005 16:34:06 ; version: 2002.6<br>
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 <br>
molver.f: compiling ... done<br>
linking /opt/chem/molp/molpro2002.6/bin/molprop_2002_6_i8_mpp.exe<br>
link failed<br>
/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<br>
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0x0): In
function `ersatz_':<br>
: multiple definition of `ersatz_'<br>
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0x0): first
defined here<br>
/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)<br>
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0x9c): In
function `keychk_':<br>
: multiple definition of `keychk_'<br>
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0x9c): first
defined here<br>
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0x9d): In
function `systat_':<br>
: multiple definition of `systat_'<br>
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0x9d): first
defined here<br>
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0x9e): In
function `m1mmh_':<br>
: multiple definition of `m1mmh_'<br>
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0x9e): first
defined here<br>
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0xaa): In
function `prjmmh_':<br>
: multiple definition of `prjmmh_'<br>
...<br>
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(sew_molpro.o)(.text+0x73c7):
In function `iclock_':<br>
: multiple definition of `iclock_'<br>
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(sew_molpro.o)(.text+0x6930):
first defined here<br>
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(sew_molpro.o)(.text+0x73e7):
In function `zlcase_':<br>
: multiple definition of `zlcase_'<br>
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(sew_molpro.o)(.text+0x6950):
first defined here<br>
/opt/chem/molpro/ga34b/lib/LINUX64/libglobal.a(base.o)(.text+0x6e39):
In function `ga_nnodes_':<br>
base.c: multiple definition of `ga_nnodes_'<br>
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0x212):
first defined here<br>
/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)<br>
/opt/chem/molpro/ga34b/lib/LINUX64/libglobal.a(base.o)(.text+0x6dc7):
In function `ga_nodeid_':<br>
base.c: multiple definition of `ga_nodeid_'<br>
/opt/chem/molp/molpro2002.6/lib/libmolpro.a(dummy.o)(.text+0x222):
first defined here<br>
/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)<br>
collect2: ld returned 1 exit status<br>
<br>
Something has to be modified in my CONFIG file. Any suggestion?<br>
<br>
Best regards<br>
<br>
Jyh-Shyong Ho, Ph.D.<br>
Research Scientist<br>
National Center for High Performance Computing<br>
Hsinchu, Taiwan, ROC<br>
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