This page is read only. You can view the source, but not change it. Ask your administrator if you think this is wrong. ===== NWCHEM 6.1 ===== Instructions to generate a runable executable: - a tiny modification is required in 'src/tools/GNUmakefile': change lines 355 through 362 from <code>ifneq ($(BLAS_LIB),) ifeq ($(BLAS_SIZE),4) MAYBE_BLAS = --with-blas4="$(strip $(BLAS_LIB))" else MAYBE_BLAS = --with-blas8="$(strip $(BLAS_LIB))" endif endif</code> to:<code>ifneq ($(BLAS_LIB),) ifeq ($(BLAS_SIZE),4) MAYBE_BLAS = --with-blas4="$(strip $(BLAS_LIB))" else MAYBE_BLAS = --with-blas8="$(strip $(BLAS_LIB))" endif else MAYBE_BLAS = --without-blas endif</code> - The following environment variables should be set:<code>setenv NWCHEM_TOP /path/to/nwchem-6.1 setenv NWCHEM_TARGET LINUX64 setenv NWCHEM_MODULES all setenv TCGRSH /usr/bin/ssh setenv USE_MPI y setenv USE_MPIF y setenv USE_MPIF4 y setenv MPI_LOC /opt/intel/impi/4.0.3.008 setenv MPI_LIB $MPI_LOC/lib64 setenv LIBMPI "-lmpi -lmpich" setenv MPI_INCLUDE $MPI_LOC/include64 setenv ARMCI_NETWORK OPENIB setenv MSG_COMMS MPI setenv IB_HOME /usr setenv IB_INCLUDE $IB_HOME/include/infiniband setenv IB_LIB $IB_HOME/lib64 setenv LARGE_FILES TRUE setenv USE_NOFSCHECK TRUE</code> - then<code>cd src; make nwchem_config; make FC=mpiifort CC=mpiicc</code> ===== NWCHEM 6.3 ===== To build nwchem-6.3.revision2 with BLAS, LAPACK, ScaLAPACK from Intel MKL with Intel MPI use: <code>$ mpi-selector --set impi_intel-4.1.2.040</code> Afterwards logout and login. Then <code>$ cat env.sh export NWCHEM_TOP=`pwd` export LARGE_FILES=TRUE export NWCHEM_TARGET=LINUX64 export NWCHEM_MODULES=all export ENABLE_COMPONENT=yes export TCGRSH=/usr/bin/ssh export USE_MPI=y export USE_MPIF=y export USE_MPIF4=y export MPI_HOME=$I_MPI_ROOT export MPI_LOC=$I_MPI_ROOT export LIBMPI="-lmpigf -lmpi -lmpigi -ldl -lrt -lpthread" export MPI_LIB=$I_MPI_ROOT/lib64 export MPI_INCLUDE=$I_MPI_ROOT/include64 export MKL_INCLUDE=$MKLROOT/include export USE_SCALAPACK=y export SCALAPACK="-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm" export LAPACK_LIB="-mkl" export BLASOPT="-L$MKLROOT/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm" export FOPTIMIZE="-O3 -msse2 -no-prec-div -funroll-loops -unroll-aggressive" export ARMCI_NETWORK=MELLANOX export MSG_COMMS=MPI export USE_64TO32=y export MPIF77=mpiifort export MPICC=mpiicc export FC=ifort export CC=icc export CXX=icpc</code> Then <code> $ source env.sh</code> To compile run <code>cd $NWCHEM_TOP/src make nwchem_config make 64_to_32 >& make.log make >& make.log</code> doku/nwchem-vsc2.txt Last modified: 2013/12/27 12:54(external edit)