| 4:21:52 AM PDT - Thu, Aug 9th 2012 |
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Edo,
How do you configure the make? I use
make 64_to_32
Then make src/tools with xtpe-istanbul (not xtep-interlagos which causes "can't run C compiled programs" error) and make src/ with xtep-interlagos. However there are errors of undefined libraray functions when making src/.
ftn -L/work/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/lib/LINUX64 -L/work/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/tools/install/lib -i8 -Mdalign -Mllalign -Kieee -o /work/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -lpeigs -lperfm -lcons -lbq -lnwcutil -l64to32 -llapack -lblas
/work/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/lib/LINUX64/libmp2.a(mp2_make_nos.o): In function `mp2_make_nos_':
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/mp2_grad/./mp2_make_nos.F:94: undefined reference to `ga_pdsyev_'
/work/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/lib/LINUX64/libnwdft.a(dft_main0d.o): In function `dft_main0d_':
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/nwdft/scf_dft/./dft_main0d.F:99: undefined reference to `slexit_'
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/nwdft/scf_dft/./dft_main0d.F:99: undefined reference to `slexit2_'
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/nwdft/scf_dft/./dft_main0d.F:321: undefined reference to `ga_cholesky_'
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/nwdft/scf_dft/./dft_main0d.F:350: undefined reference to `ga_llt_i_'
/work/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/lib/LINUX64/libnwdft.a(dft_diagn.o): In function `dft_scaleig_':
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/nwdft/scf_dft/./dft_diagn.F:210: undefined reference to `ga_pdsyev_'
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/nwdft/scf_dft/./dft_diagn.F:212: undefined reference to `ga_pdsyevx_'
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/nwdft/scf_dft/./dft_diagn.F:214: undefined reference to `ga_pdsyevd_'
/work/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/lib/LINUX64/libddscf.a(rhf_dens_mo.o): In function `rhf_dens_to_mo_':
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/ddscf/./rhf_dens_mo.F:125: undefined reference to `ga_pdsyev_'
/work/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/lib/LINUX64/libddscf.a(scf_lindep.o): In function `scf_lindep_':
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/ddscf/./scf_lindep.F:49: undefined reference to `ga_pdsyev_'
/work/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/lib/LINUX64/libddscf.a(rohf_canon.o): In function `rohf_canon_':
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/ddscf/./rohf_canon.F:46: undefined reference to `ga_pdsyev_'
/work/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/lib/LINUX64/libddscf.a(rohf_canon.o): In function `rohf_canon_sub0_':
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/ddscf/./rohf_canon.F:209: undefined reference to `ga_pdsyev_'
/work/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/lib/LINUX64/libddscf.a(uhf.o): In function `uhf_canon_':
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/ddscf/./uhf.F:1311: undefined reference to `ga_pdsyev_'
/work/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/lib/LINUX64/libddscf.a(rohf_diis.o): In function `rohf_diis_solve_':
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/ddscf/./rohf_diis.F:190: undefined reference to `ga_pdsygv_'
/work/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/lib/LINUX64/libddscf.a(rohf_diis.o): In function `rohf_ao_orthonorm_':
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/ddscf/./rohf_diis.F:446: undefined reference to `ga_pdsyev_'
/work/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/lib/LINUX64/libnwcutil.a(ga_matpow.o): In function `ga_matpow_':
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/util/./ga_matpow.F:106: undefined reference to `ga_pdsyev_'
/work/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/lib/LINUX64/libnwints.a(int_1edk_ga.o): In function `int_1edk_ga_':
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/NWints/dk/./int_1edk_ga.F:147: undefined reference to `ga_cholesky_'
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/NWints/dk/./int_1edk_ga.F:147: undefined reference to `ga_llt_i_'
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/NWints/dk/./int_1edk_ga.F:147: undefined reference to `ga_cholesky_'
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/NWints/dk/./int_1edk_ga.F:147: undefined reference to `ga_pdsyev_'
/work/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/lib/LINUX64/libnwints.a(int_1edkso_ga.o): In function `int_1edk_so_ga_':
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/NWints/dk/./int_1edkso_ga.F:133: undefined reference to `ga_cholesky_'
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/NWints/dk/./int_1edkso_ga.F:142: undefined reference to `ga_llt_i_'
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/NWints/dk/./int_1edkso_ga.F:145: undefined reference to `ga_cholesky_'
/esfs2/z03/z03/ydsun/queries/q235816_nwchem/nwchem-6.1.1-src/src/NWints/dk/./int_1edkso_ga.F:148: undefined reference to `ga_pdsyev_'
make: *** [all] Error 2
The library paths in the ftn above contain the libraries as below. Is there anything missing?
lib/LINUX64:
lib64to32.a libcons.a libesp.a libmp2.a libofpw.a libpspw.a libtce.a
libanalyze.a libcphf.a libetrans.a libnwctask.a liboptim.a libqhop.a libvib.a
libband.a libdangchang.a libgradients.a libnwcutil.a libpaw.a libqmd.a libvscf.a
libblas.a libddscf.a libguess.a libnwdft.a libpeigs.a libqmmm.a
libbq.a libdntmc.a libhessian.a libnwints.a libperfm.a librimp2.a
libcafe.a libdplot.a liblapack.a libnwmd.a libpfft.a libselci.a
libccca.a libdrdy.a libmcscf.a libnwpw.a libprepar.a libspace.a
libccsd.a libdriver.a libmoints.a libnwpwlib.a libproperty.a libstepper.a
tools/install/lib:
libarmci.a libarmci.la libga.a libga.la
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