| 5:37:59 PM PST - Tue, Jan 29th 2019 |
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I set the following variables in my bash.bashrc (Ubuntu):
- NWChem 6.8.1
export NWCHEM_TOP=/scr/programas/nwchem-6.8.1
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/scr/programas/openmpi-3.1.3
export MPI_LIB=/scr/programas/openmpi-3.1.3/lib
export MPI_INCLUDE=/scr/programas/openmpi-3.1.3/include
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -lpthread"
export LD_LIBRARY_PATH=/scr/programas/openmpi-3.1.3/lib/:$LD_LIBRARY_PATH
export USE_PYTHONCONFIG=y
export PYTHONVERSION=2.7
export PYTHONHOME=/usr
export BLASOPT="-lopenblas -lpthread -lrt"
export BLAS_SIZE=4
export USE_64TO32=y
but when I ran make I had the following error:
checking whether a simple C MPI program compiles... yes
configure: searching for MPI_TS...
checking mpi.h usability... yes
checking mpi.h presence... yes
checking for mpi.h... yes
checking for library containing MPI_Init... no
configure: error: test for COMEX_NETWORK=MPI_TS failed
configure: error: ../../ga-5.6.5/comex/configure failed for comex
make[1]: *** [GNUmakefile:670: build/config.status] Error 1
make[1]: Leaving directory '/scr/programas/nwchem-6.8.1/src/tools'
make: *** [GNUmakefile:105: libraries] Error 1
Could someone help me, please?
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