| 3:53:58 PM PST - Thu, Mar 1st 2018 |
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I tried to compile the NWchem by following the steps:
I put in my bash.bashrc
export USE_MPI=y
export NWCHEM_TARGET=LINUX64
export USE_PYTHONCONFIG=y
export PYTHONVERSION=2.7
export PYTHONHOME=/usr
export BLASOPT="-lopenblas -lpthread -lrt"
export BLAS_SIZE=4
export USE_64TO32=y
After,
make nwchem_config NWCHEM_MODULES="all python"
make 64_to_32
make
The following message appeared after the make command:
checking for library containing MPI_Init... no
configure: error: test for COMEX_NETWORK=MPI_TS failed
configure: error: ../../ga-5.6.3/comex/configure failed for comex
GNUmakefile:652: recipe for target 'build/config.status' failed
make[1]: *** [build/config.status] Error 1
make[1]: Leaving directory '/scr/programas/nwchem-6.8/src/tools'
GNUmakefile:103: recipe for target 'libraries' failed
make: *** [libraries] Error 1
Could someone help me, please?
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