From NWChem
Viewed 1622 times, With a total of 2 Posts
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Just Got Here
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Posts 2
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| 2:26:00 AM PDT - Tue, Aug 21st 2012 |
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Hi,
I managed to build 6.1 no problem using the instructions on the website (i.e.
export NWCHEM_TOP=/pdc/vol/nwchem/6.1.1/src/nwchem-6.1.1-src
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export USE_SCALAPACK=y
export USE_64TO32=y
export LIBMPI=" "
export ARMCI_NETWORK=GEMINI
export ONESIDED_USE_UDREG=1
module load onesided
cd $NWCHEM_TOP/src
make nwchem_config
make 64_to_32
make FC=ftn >& make.log
for 6.1.1 though I am getting a link error
ftn -L/pdc/vol/nwchem/6.1.1/src/nwchem-6.1.1-src/lib/LINUX64 -L/pdc/vol/nwchem/6.1.1/src/nwchem-6.1.1-src/src/tools/install/lib -i8 -Mdalign -Mllalign -Kieee -o /pd
c/vol/nwchem/6.1.1/src/nwchem-6.1.1-src/bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradie
nts -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
/pdc/vol/nwchem/6.1.1/src/nwchem-6.1.1-src/lib/LINUX64/libmp2.a(mp2_make_nos.o): In function `mp2_make_nos_':
/cfs/emil/pdc.vol/nwchem/6.1.1/src/nwchem-6.1.1-src/src/mp2_grad/./mp2_make_nos.F:94: undefined reference to `ga_pdsyev_'
/pdc/vol/nwchem/6.1.1/src/nwchem-6.1.1-src/lib/LINUX64/libnwdft.a(dft_main0d.o): In function `dft_main0d_':
/cfs/emil/pdc.vol/nwchem/6.1.1/src/nwchem-6.1.1-src/src/nwdft/scf_dft/./dft_main0d.F:99: undefined reference to `slexit_'
/cfs/emil/pdc.vol/nwchem/6.1.1/src/nwchem-6.1.1-src/src/nwdft/scf_dft/./dft_main0d.F:99: undefined reference to `slexit2_'
/cfs/emil/pdc.vol/nwchem/6.1.1/src/nwchem-6.1.1-src/src/nwdft/scf_dft/./dft_main0d.F:321: undefined reference to `ga_cholesky_'
/cfs/emil/pdc.vol/nwchem/6.1.1/src/nwchem-6.1.1-src/src/nwdft/scf_dft/./dft_main0d.F:350: undefined reference to `ga_llt_i_'
/pdc/vol/nwchem/6.1.1/src/nwchem-6.1.1-src/lib/LINUX64/libnwdft.a(dft_diagn.o): In function `dft_scaleig_':
/cfs/emil/pdc.vol/nwchem/6.1.1/src/nwchem-6.1.1-src/src/nwdft/scf_dft/./dft_diagn.F:210: undefined reference to `ga_pdsyev_'
/cfs/emil/pdc.vol/nwchem/6.1.1/src/nwchem-6.1.1-src/src/nwdft/scf_dft/./dft_diagn.F:212: undefined reference to `ga_pdsyevx_'
/cfs/emil/pdc.vol/nwchem/6.1.1/src/nwchem-6.1.1-src/src/nwdft/scf_dft/./dft_diagn.F:214: undefined reference to `ga_pdsyevd_'
/pdc/vol/nwchem/6.1.1/src/nwchem-6.1.1-src/lib/LINUX64/libddscf.a(rhf_dens_mo.o): In function `rhf_dens_to_mo_':
(many more undefined references follow)
Would appreciate any suggestions you could give.
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 3
Posts 855
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| 10:27:25 AM PDT - Tue, Aug 21st 2012 |
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Missing Scalapack env. variables for tools configuration
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PDC,
You need to supply a few more environmental variables to configure correctly the tools directory to use Scalapack
Please use the same reciped described at
http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id1888
Cheers, Edo
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Just Got Here
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Posts 2
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