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

[Nick Wilson]

Dear Jyn-Shyong,

You have built the parallel version in the same source tree which you 
built the serial version. Building in a clean distribution should solve 
this problem

Best wishes,
Nick Wilson

Jyh-Shyong Ho wrote:
> 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
> 
>