SCF energy of the NWChem sample (H2O)


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After performing all the "setenv", nwchem is installed as follows.

Quote:

cd $NWCHEM_TOP/src/tools
rm -rf ga-5.6.5.tar.gz build install ga-5.6.5
wget https://github.com/edoapra/ga/releases/download/v5.6.5/ga-5.6.5.tar.gz
make

cd $NWCHEM_TOP/src
make clean
cd $NWCHEM_TOP/src/tools
rm -rf build install
make

cd ../64to32blas
make clean
make
cd ..
make link


After the "make link" the error message resulted

Quote:

make nwchem.o stubs.o
make[1]: Entering directory '/home/hong/nwchem-6.8.1/src'
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -fno-tree-dominator-opts -finline-functions -O2 -g -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -g -O -I. -I/home/hong/nwchem-6.8.1/src/include -I/home/hong/nwchem-6.8.1/src/tools/install/include -DMPICH_NO_ATTR_TYPE_TAGS -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DNOIO -DEAFHACK -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/home/hong/nwchem-6.8.1'" -DNWCHEM_BRANCH="'6.8.1'" -c -o nwchem.o nwchem.F
nwchem.F:4:2:

#include "mafdecls.fh"
1~~ ~~ ~~ ~~ ~~ ~
Fatal Error: errquit.fh: No such file or directory
compilation terminated.
<builtin>: recipe for target 'nwchem.o' failed
make[1]: *** [nwchem.o] Error 1
make[1]: Leaving directory '/home/hong/nwchem-6.8.1/src'
GNUmakefile:54: recipe for target 'link' failed
make: *** [link] Error 2


Thank you.