30 lines
591 B
Bash
Executable File
30 lines
591 B
Bash
Executable File
#!/bin/bash
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# Root directory for the entire newchem-specific software stack:
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NW_ROOTDIR=/shared/apps/manual/nwchem/7.0.0/gcc7.3-openmpi3.1.4
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#source /etc/container_runtime/buildtime
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module load openmpi/3.1.4
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export CC=mpicc
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export CXX=mpicxx
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export FC=mpifort
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export MPICC=mpicc
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export MPICXX=mpicxx
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export MPIFC=mpifort
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ARMCI_MPI_ROOT=$NW_ROOTDIR/armci-mpi
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echo PATH=$PATH
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[ -d $ARMCI_MPI_ROOT ] || git clone https://github.com/pmodels/armci-mpi $ARMCI_MPI_ROOT
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cd $ARMCI_MPI_ROOT
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autoreconf -i
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./configure CC=mpicc --enable-g --prefix=$ARMCI_MPI_ROOT
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make
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make check
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make install
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