Thanks for the reply. I rewrite the script but the compiling jump out with an error, also with bunch of warnings. Do you have any idea where going wrong?
So I use the script
#!/bin/csh
set echo
set verbose
setenv NWCHEM_TOP "$home/NWChem/Nwchem-6.5"
setenv NWCHEM_TARGET LINUX64
setenv NWCHEM_MODULES all
setenv LARGE_FILES TRUE
setenv USE_NOFSCHECK TRUE
setenv LIB_DEFINES " -DDFLT_TOT_MEM=503316480 "
setenv USE_MPI y
setenv USE_MPIF y
setenv USE_MPIF4 y
setenv MPI_LOC /usr/local/mvapich2/1.7-intel
setenv MPI_LIB /usr/local/mvapich2/1.7-intel/lib
setenv MPI_INCLUDE /usr/local/mvapich2/1.7-intel/include
setenv LIBMPI "-lpmi -lmpichf90 -lmpich -lopa -lmpl -lpthread -lrdmacm -libverbs -libumad -ldl -lrt"
setenv ARMCI_NETWORK OPENIB
setenv FC ifort
cd $NWCHEM_TOP/src
make nwchem_config
make FC=ifort >& make.log
exit
And the make.log have bunch of warnings and a error
Making libraries in include
make[1]: warning: -jN forced in submake: disabling jobserver mode.
make[2]: warning: -jN forced in submake: disabling jobserver mode.
make[4]: warning: -jN forced in submake: disabling jobserver mode.
make[5]: warning: -jN forced in submake: disabling jobserver mode.
make[3]: warning: -jN forced in submake: disabling jobserver mode.
and then jump out compiling showing
ld: cannot find -lpmi
make: *** [all] Error 1
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