I am not sure I have understood correctly... anyway, this is my build_nwchem file
1 #!/bin/bash
2 #export USE_GPROF=yes
3 export USE_SUBGROUPS=yes
4 export USE_MPI=yes
5 #export OLD_GA=yes
6 export MSG_COMMS=MPI
7 export USE_PYTHON64=yes
8 export MPI_LOC=/usr/local/parastation/mpi2-intel12-mt-5.0.27-1
9 export MPI_INCLUDE=$MPI_LOC/include
10 export MPI_LIB=$MPI_LOC/lib
11 #export MPI_LIB=" -lmpichf90 -lmpichf90 -lmpich"
12 #export LIBMPI=$MPI_LOC/lib
13 #export LIBMPI="-lfmpich -lmpich -lpthread" # MPICH2 1.2
14 export LIBMPI="-lmpichf90 -lmpich -lmpl -lpthread" # MPICH2 1.3.1
15 export ARMCI_NETWORK=OPENIB
16 export PYTHONHOME=/usr/bin
17 export PYTHONVERSION=2.6
18 export NWCHEM_TOP=`pwd`
19 export NWCHEM_TARGET=LINUX64
20 export NWCHEM_MODULES="all python"
21 export NWCHEM_MODULES="all"
22 export NWCHEM_EXECUTABLE=$NWCHEM_TOP/bin/LINUX64/nwchem
23 export PYTHONPATH=./:$NWCHEM_TOP/contrib/python/
24 export LARGE_FILES=TRUE
25 export ENABLE_COMPONENT=yes
26 export TCGGRSH=/usr/bin/ssh
27 export FOPTIMIZE="-O3 -xSSE2,SSE3,SSSE3,SSE4.1,SSE4.2 -no-prec-div -funroll-loops -unroll-aggressive"
28 export COPTIMIZE="-O3 -xSSE2,SSE3,SSSE3,SSE4.1,SSE4.2 -no-prec-div -funroll-loops"
30 cd $NWCHEM_TOP/src
31 #make DIAG=PAR FC=gfortran CC=gcc CDEBUG="-g -ffpe-trap=invalid,zero,overflow" FDEBUG="-g -ffpe-trap=invalid,zero,overflow" FOPTIMIZE="-g -ffpe-trap=invalid,zero,overflow" COPTIMIZE="-g -ffpe-trap=invalid,zero,overflow" nwchem_config
32 #make DIAG=PAR FC=gfortran CC=gcc CDEBUG="-g -ffpe-trap=invalid,zero,overflow" FDEBUG="-g -ffpe-trap=invalid,zero,overflow" FOPTIMIZE="-g -ffpe-trap=invalid,zero,overflow" COPTIMIZE="-g -ffpe-trap=invalid,zero,overflow" $1
33 #make DIAG=PAR FC=gfortran CC=gcc CDEBUG="-pg -g" FDEBUG="-pg -g" FOPTIMIZE="-pg -g -O0" COPTIMIZE="-pg -g -O0" nwchem_config
34 #make DIAG=PAR FC=gfortran CC=gcc CDEBUG="-pg -g" FDEBUG="-pg -g" FOPTIMIZE="-pg -g -O0" COPTIMIZE="-pg -g -O0" $1
35 make realclean
36
37 make FC=gfortran _GCC4=Y CC=gcc nwchem_config
38 #make DIAG=PAR FC=gfortran CC=gcc nwchem_config
39 make DIAG=PAR FC=gfortran CC=gcc $1
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