| 3:47:02 PM PDT - Tue, Aug 20th 2013 |
|
Cindy
These are the setting I would you recommend to use "exclusively" (i.e. please unsetenv the one that appears in your list and not in this one below). For the make command, please type make FC=ifort
setenv MPI_HOME location of your mpi installation
setenv MKLROOT location of your MKL installation
setenv MPI_INCLUDE "$MPI_HOME"/include
setenv MPI_LIB "$MPI_HOME"/lib
export LIBMPI="-lmpi -lmpigf -lmpigi -lrt -lpthread"
setenv USE_NOFSCHECK TRUE
setenv NWCHEM_TOP /lustre01/vol0/crookscj/nwchem-6.3-src.2013-05-28
setenv NWCHEM_TARGET LINUX64
setenv USE_MPI y
setenv USE_MPIF y
setenv USE_MPIF4 y
setenv BLASOPT " -L$(MKLROOT)/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm"
setenv BLAS_LIB "$BLASOPT"
setenv BLAS_SIZE 8
setenv ARMCI_NETWORK MPI-TS
|