problem with compilation

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Just Got Here
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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
Threads 10
Posts 1632
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
Threads 1
Posts 3
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
Threads 10
Posts 1632
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://www.nwchem-sw.org/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
Threads 1
Posts 3
I have NBO 6 binary. Can I link it somehow?

Forum Vet
Threads 10
Posts 1632
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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