moints semi: failed to open half int file


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Forum Vet
3:33:50 PM PDT - Thu, Aug 9th 2012
Ysun,
The missing symbol are coming from Scalapack.
The problem is that the Global Arrays shipped with NWChem 6.1 require a variety of env. variable for specifying the Scalapck settings.
This is what I use on the Cray XK6
USE_SCALAPACK=y
SCALAPACK_LIB=-lsci_pgi
SCALAPACK=-lsci_pgi
SCALAPACK_SIZE=4

In order to have the tools digest these new definitions, you need to configure the tools again.
One way to do this is the following:
cd $NWCHEM_TOP/src/tools
rm -rf build
make FC=ftn

Let me know if fixes your problem.

Cheers, Edo


Quote:Ysun Aug 9th 3:21 am
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 library 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_'