problem with compilation
Just Got Here
1:12:44 PM PDT - Tue, May 10th 2016
Hi all,

I am trying to compile latest version of NWChem. Following is my installation script:

  1. !/bin/bash

module load PrgEnv/intel-openmpi/15.0.1-1.8.4
module load intel/mkl/64/11.2/2015.1.133

export NWCHEM_TOP=/home/gh404/Nwchem-6.6_10thJul15
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=OPENIB
export LARGE_FILES=TRUE
export ENABLE_COMPONENT=yes
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/cm/shared/apps/openmpi/intel/64/1.8.4
export MPI_LIB=$MPI_LOC/lib64
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI="-lmpi_mpifh -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil"
export BLASOPT="-L$MKLROOT/lib/intel64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
export NWCHEM_MODULES="all drdy nbo"
export MRCC_METHODS=y
export CCSDTQ=y
export CCSDTLR=y
export IPCCSD=y
export EACCSD=y

cd src
  1. make realclean &>make.log
make nwchem_config
export FC=ifort
BLASOPT="-mkl -openmp"
USE_OPENMP=T
export F77=ifort
export CC=icc
make
make link


I found following error message at the end:

ifort -i8 -align -qopt-report-file=stderr -fimf-arch-consistency=true -O2 -g -fp-model source -L/home/gh404/Nwchem-6.6_10thJul15/lib/LINUX64 -L/home/gh404/Nwchem-6.6_10thJul15/src/tools/install/lib -o /home/gh404/Nwchem-6.6_10thJul15/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 -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lnwxc -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -lnbo -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -mkl -openmp -llapack -lblas -L/cm/shared/apps/openmpi/intel/64/1.8.4/lib64 -lmpi_mpifh -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil -libverbs
ld: cannot find -ldangchang
ld: cannot find -lnbo
ld: cannot find -lccca
make: *** [link] Error 1


Please help me how can I overcome this error.

Thaks, Anny

Forum Vet
1:49:59 PM PDT - Tue, May 10th 2016
Try the following

cd $NWCHEM_TOP/src/dangchang
make FC=ifort
cd $NWCHEM_TOP/src/nbo
make FC=ifort
cd $NWCHEM_TOP/src/ccca
make FC=ifort
cd $NWCHEM_TOP/src
make FC=ifort link

Just Got Here
3:29:40 PM PDT - Tue, May 10th 2016
Hi Edoapra,

Thank you for your suggestion. Unfortunately, I am getting following error now:

ifort -i8 -align -qopt-report-file=stderr -fimf-arch-consistency=true -O2 -g -fp-model source -L/home/gh404/Nwchem-6.6_10thJul15/lib/LINUX64 -L/home/gh404/Nwchem-6.6_10thJul15/src/tools/install/lib -o /home/gh404/Nwchem-6.6_10thJul15/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 -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lnwxc -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -lnbo -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -mkl -openmp -llapack -lblas -L/cm/shared/apps/openmpi/intel/64/1.8.4/lib64 -lmpi_mpifh -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil -libverbs
ld: cannot find -lnbo
make: *** [link] Error 1

Followings are the files in ~/nbo directory:

gh404@slc1:~/Nwchem-6.6_10thJul15/src/nbo> ls -l
total 4
-rw-r--r-- 1 gh404 unix-user 0 May 10 20:12 dependencies
-rw-r--r-- 1 gh404 unix-user 229 Jul 9 2015 GNUmakefile
-rw-r--r-- 1 gh404 unix-user 0 May 10 20:12 include_stamp

What should I do now?

Thank you very much

Forum Vet
6:56:43 PM PDT - Tue, May 10th 2016
NBO 5.0 required
In order to compiler the nbo directory, you need to have access to the (now obsolete) NBO 5.0 software.
http://nwchemgit.github.io/index.php/Compiling_NWChem#Linking_in_NBO
If you do not have NBO 5.0, please do the following

export NWCHEM_MODULES="all drdy"
cd $NWCHEM_TOP/src
make nwchem_config
make FC=ifort link

Just Got Here
12:39:36 AM PDT - Wed, May 11th 2016
I have NBO 6 binary. Can I link it somehow?

Forum Vet
11:10:21 AM PDT - Wed, May 11th 2016
Quote:Anny May 10th 11:39 pm
I have NBO 6 binary. Can I link it somehow?

No, I believe NWChem is not compatible with NBO 6.0


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