simple installation fail
Just Got Here
1:12:30 PM PDT - Wed, Jul 25th 2012
I am trying to install nwchem and keep getting the following error.


echo "No extra configuration libraries were added " >> NWCHEM_CONFIG
test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64
test -d /home/jlamber9/nwchem-6.1.1/lib/LINUX64 || mkdir -p /home/jlamber9/nwchem-6.1.1/lib/LINUX64
Making libraries in tools
test -d /home/jlamber9/nwchem-6.1.1/bin/LINUX64 || mkdir -p /home/jlamber9/nwchem-6.1.1/bin/LINUX64
../config/makefile.h:146: /home/jlamber9/nwchem-6.1.1/src/config/nwchem_config.h: No such file or directory
make[1]: warning: -jN forced in submake: disabling jobserver mode.
make[1]: *** No rule to make target `/home/jlamber9/nwchem-6.1.1/src/config/nwchem_config.h'. Stop.
make: *** [libraries] Error 1


I used the following script to make nwchem.


  1. !bin/bash

  1. set directory variables
export NWCHEM_TOP=/home/jlamber9/nwchem
export NWCHEM_TARGET=LINUX64
  1. echo "NWCHEM_TOP=$NWCHEM_TOP"
  2. echo "NWCHEM_TARGET=$NWCHEM_TARGET"

export NWCHEM_MODULES=all
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
    1. export LIB_DEFINES=-DDFLT_TOT_MEM=16777216
  2. echo "NWCHEM_MODULES=$NWCHEM_MODULES"
  3. echo "LARGE_FILES=$LARGE_FILES"
  4. echo "LARGE_FILES=$LARGE_FILES"
  5. echo "LIB_DEFINES=$LIB_DEFINES"

  1. export PYTHONHOME=/usr/bin/
  2. export PYTHONVERSION=2.7
  3. export USE_PYTHON64=y
  4. export PYTHONLIBTYPE=so
  5. echo "PYTHONHOME=$PYTHONHOME"
  6. echo "PYTHONVERSION=$PYTHONVERSION"
  7. echo "USE_PYTHON64=$PYTHON64"
  8. echo "PYTHONLIBTYPE=$PYTHONLIBTYPE"

export FC=gfortran
  1. export CC=gcc

cd $NWCHEM_TOP/src
make nwchem_config
make FC=$FC

Forum Vet
3:46:52 PM PDT - Wed, Jul 25th 2012
Schezel2000,
Could you please send me the the output of the following command

ls -l /home/jlamber9/nwchem-6.1.1/src/config

Just Got Here
4:03:21 PM PDT - Wed, Jul 25th 2012
fixed issue
It was very simple.
You must make sure that your install directory is nwchem-6.1.1 so i renamed the
directory containing the src directory to /home/jlamber9/nwchem-6.1.1 from /home/jlamber9/nwchem.
(If i did not make that change in the first place it would have installed)

The following script compiled correctly after that change

  1. !bin/bash

  1. set directory variables
export NWCHEM_TOP=/home/jlamber9/nwchem-6.1.1
export NWCHEM_TARGET=LINUX64
  1. echo "NWCHEM_TOP=$NWCHEM_TOP"
  2. echo "NWCHEM_TARGET=$NWCHEM_TARGET"

export NWCHEM_MODULES=all
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
    1. export LIB_DEFINES=-DDFLT_TOT_MEM=16777216
  2. echo "NWCHEM_MODULES=$NWCHEM_MODULES"
  3. echo "LARGE_FILES=$LARGE_FILES"
  4. echo "LARGE_FILES=$LARGE_FILES"
  5. echo "LIB_DEFINES=$LIB_DEFINES"

  1. export PYTHONHOME=/usr/bin/
  2. export PYTHONVERSION=2.7
  3. export USE_PYTHON64=y
  4. export PYTHONLIBTYPE=so
  5. echo "PYTHONHOME=$PYTHONHOME"
  6. echo "PYTHONVERSION=$PYTHONVERSION"
  7. echo "USE_PYTHON64=$PYTHON64"
  8. echo "PYTHONLIBTYPE=$PYTHONLIBTYPE"

export FC=gfortran
export CC=gcc

  1. make realclean
cd $NWCHEM_TOP/src
make nwchem_config
make FC=$FC CC=$CC

Just Got Here
11:06:59 AM PDT - Fri, May 29th 2020
Unknown compiling error when using in supercomputer
warning:::::::::::::: from_compile
 NWCHEM_BASIS_LIBRARY is: </home/vinitm/.nwchm_lnk/src/basis/libraries/>

 but file does not exist or you do not have access to it !


Forum >> NWChem's corner >> Compiling NWChem