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14 lines
280 B
Bash
Executable file
14 lines
280 B
Bash
Executable file
#!/usr/bin/env bash -f
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cd nwchem-6.5
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export NWCHEM_TOP=`pwd`
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export NWCHEM_TARGET=LINUX64
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export USE_MPI=y
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export USE_OPENMP=y
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export USE_OFFLOAD=y
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export NWCHEM_MODULES=tce
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export BLASOPT=-mkl
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export BLAS_SIZE=8
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cd src
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pwd
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make nwchem_config NWCHEM_MODULES="tce"
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make FC=ifort
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