NWChem 6.6 compiling Library error

From NWChem

Viewed 618 times, With a total of 0 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 3
Posts 5
Hello,

I'm trying to compile NWchem6.6 based on the script file as below:

export MPI_LOC=/opt/openmpi
export PATH=${MPI_LOC}/bin/:$PATH
export LD_LIBRARY_PATH=${MPI_LOC}/lib/openmpi:${MPI_LOC}/lib:/usr/lib64:$LD_LIBRARY_PATH
export NWCHEM_TOP=/share/apps/nwchem-6.6
export NWCHEM_TARGET=LINUX64
export TCGRSH=/usr/bin/ssh
export NWCHEM_MODULES=all
export NWCHEM_MPIF_WRAP=/opt/openmpi/bin/mpif90
export NWCHEM_MPIC_WRAP=/opt/openmpi/bin/mpicc
export NWCHEM_MPICXX_WRAP=/opt/openmpi/bin/mpicxx
export NWCHEM_LONG_PATHS=Y
export USE_NOFSCHECK= Y
export LARGE_FILES=Y
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_INCLUDE=-I/opt/openmpi/include -I/opt/openmpi/lib
export MPI_LIB=-L/opt/openmpi/lib
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -libverbs -ldat -lrt -lnsl -lutil -lm -ldl -lm -lrt -lnsl -lutil -lm -ldl"
export MPI_F90=ifort
export MPI_CC=icc
export MPI_CXX=icpc
export ARMCI_NETWORK=OPENIB
export MSG_COMMS=MPI
export IB_INCLUDE=/usr/include
export IB_LIB=/usr/lib64
export IB_LIB_NAME=-libverbs
export BLAS_LIB=-L/opt/openmpi/lib -llapack  integer-size =  4
export BLASLIB=goto2_penrynp-r1.13
export BLASLOC=/usr/local/lib/
export BLAS_LIB=-L$BLASLOC -lgoto2 -l$BLASLIB
export BLASOPT=-L$BLASLOC -lgoto2 -l$BLASLIB
export LAPACK_LIB=-L/opt/openmpi/lib -llapack  integer-size =  4
export FC=ifort
export CC=icc
export CXX=icpc
cd $NWCHEM_TOP/src
export NWCHEM_MODULES="all"
make nwchem_config FC=ifort 2>&1 | tee $NWCHEM_TOP/make.log
make FC=ifort CC=icc 2>&1 | tee -a $NWCHEM_TOP/make.log


However, I'm getting the following error:

.
.
.
bas_vec_info.F(211): (col. 16) remark: BLOCK WAS VECTORIZED
bas_vec_info.F(202): (col. 13) remark: loop was not vectorized: not inner loop
bas_vec_info.F(201): (col. 10) remark: loop was not vectorized: not inner loop
bas_vec_info.F(233): (col. 7) remark: loop was not vectorized: nonstandard loop is not a vectorization candidate
make[2]: Entering directory `/share/apps/nwchem-6.6/src/basis'
Got lock on /share/apps/nwchem-6.6/lib/LINUX64/libnwcutil.lock
ar r /share/apps/nwchem-6.6/lib/LINUX64/libnwcutil.a basis.o bas_input.o bas_contrib.o bas_checksum.o basisP.o bas_blas.o bas_blasP.o bas_vec_info.o
ar: creating /share/apps/nwchem-6.6/lib/LINUX64/libnwcutil.a
echo /share/apps/nwchem-6.6/lib/LINUX64/libnwcutil.a
/share/apps/nwchem-6.6/lib/LINUX64/libnwcutil.a
make[2]: Leaving directory `/share/apps/nwchem-6.6/src/basis'
make[1]: Leaving directory `/share/apps/nwchem-6.6/src/basis'
Making libraries in geom
make[1]: Entering directory `/share/apps/nwchem-6.6/src/geom'
make[1]: *** No rule to make target `/share/apps/nwchem-6.6/src/include/bq.fh', needed by `/share/apps/nwchem-6.6/lib/LINUX64/libnwcutil.a(geom.o)'.  Stop.
make[1]: Leaving directory `/share/apps/nwchem-6.6/src/geom'
make: *** [libraries] Error 1


Forum >> NWChem's corner >> Compiling NWChem



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC