make fails to build nwchem on single-processor system.

From NWChem

Viewed 1783 times, With a total of 1 Posts
Jump to: navigation, search

Just Got Here
Threads 1
Posts 2

I am having considerable issues with compiling NMChem on my single-processor system. After three days of trying, I need to turn to the forum. It appears I am the only one getting these problems since Google did not report similar problems. I will first describe my environment as fully as possible and then the compilation problem.


Intel i7 870 processor (Nehalem, 1 socket, 4 cores, 64-bit)
Fedora 20 64-bit installed in VMware 11.
NWChem-6.5 (lastest snapshot, revision26243-src.2014-09-10)
Intel Cluster Studio 2013 (full) installed.

Environment vars exported:

source /opt/intel/bin/ intel64
source /opt/intel/impi/
source /opt/intel/composer_xe_2013_sp1.2.144/bin/ intel64

NWchem vars exported (Bash):

export NWCHEM_TOP=/home/msxtj/Applications/Nwchem-6.5
export NWCHEM_MODULES="md"
export NWCHEM_MPIF_WRAP=/opt/intel/impi/
export NWCHEM_MPIC_WRAP=/opt/intel/impi/
export NWCHEM_MPICXX_WRAP=/opt/intel/impi/

export USE_MPI=Y
export USE_MPIF=Y
export USE_MPIF4=Y
export MPI_INCLUDE="-I/opt/intel//impi/ -I/opt/intel/impi/"
export MPI_LIB="-L/opt/intel/impi/"
export LIBMPI="-lmpigf -lmpi -lmpigi -ldl -lrt -lpthread"

export FC=ifort
export CC=icc
export CXX=icpc

The above is in a file called which I sourced (source
Testing the sourcing with `echo $NWCHEM_TOP` gives the path of the base folder where `<base>/src` resides.

Setup process:

1) Export all Intel Cluster studio vars
2) Export all NWchem vars from above
3) make nwchem_config
4) make

Compile error:

See log here: [1]

Note: I executed `make` and printed to the console. The process took a long time and failed with `make: *** [all] Error 1`. I believe the error is somewhere in the last part (as seen in the logfile). Thus, without doing a `make clean`, I executed make again to print the last part of what I believe is causing the problem. (multiple definitions of xxx).

I found it quite difficult to install NWchem. Can anybody tell me what I am doing wrong?

Thank you.
Edited On 9:07:44 AM PST - Sun, Feb 15th 2015 by Msxtj

Forum Vet
Threads 9
Posts 1472
I think that your environment has issues because you have leftovers from previous compilation attempts.
I would try the following
1) rm $NWCHEM_TOP/lib/LINUX64/libnwpwlib.a
2) cd $NWCHEM_TOP/src/nwpw
3) make
4) cd ..
5) make link

Forum >> NWChem's corner >> Compiling NWChem

Who's here now Members 0 Guests 0 Bots/Crawler 1

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC