| 8:38:44 AM PDT - Mon, Jun 2nd 2014 |
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Dear all,
I have been fighting like an animal to compile nwchem on my workstation (intel xeon, centos 6.5)
I have installed intel fortran compiler, intel cc, mkl.
I have compiled openmpi 1.6.5 with CC=icc CXX=icpc F77=ifort FC=ifort
But, when I try to compile nwchem - I see the following error:
checking for mpi.h... yes
checking for library containing MPI_Init... no
configure: error: test for COMEX_NETWORK=MPI_TS failed
configure: error: ../../ga-5-2/comex/configure failed for comex
make[1]: *** [build/config.status] Error 1
make: *** [libraries] Error 1
My script is following:
- !/bin/tcsh
cd nwchem-6.3
setenv NWCHEM_TOP `pwd`
setenv NWCHEM_TARGET LINUX64
setenv USE_MPI y
setenv USE_MPIF y
- openmpi version 1.6.5
setenv MPI_LOC /home/minenky/programs/openmpi_intel
setenv MPI_LIB $MPI_LOC/lib
setenv MPI_INCLUDE $MPI_LOC/include
- setenv LIBMPI "-lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil"
- "-pthread -L/opt/hwloc/lib -L/opt/ompi-1.6.3/lib -lmpi_f90 -lmpi_f77 -lmpi -ldl -lhwloc -Wl,--export-dynamic -lrt -lnsl -lutil -lm -ldl -Wl,-rpath -Wl,/opt/hwloc/lib -Wl,-rpath -Wl,/opt/hwloc/lib"
setenv LIBMPI "-lmpi -lmpigf -lmpigi -lrt -lpthread"
setenv LARGE_FILES TRUE
- setenv LIB_DEFINES -DDFLT_TOT_MEM=16777216
setenv TCGRSH /usr/bin/ssh
- blas
setenv MKLROOT /opt/intel/mkl
setenv BLASOPT "-L$MKLROOT/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm"
setenv BLAS_LIB "$BLASOPT"
setenv BLAS_SIZE 8
setenv NWCHEM_MODULES "all"
cd $NWCHEM_TOP/src
make nwchem_config
make FC=ifort CC=icc >& make.log
Any kind of help is appreciated!
With kind regards,
Yury
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