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@ -1,12 +1,10 @@ |
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#!/bin/bash |
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source /etc/container_runtime/buildtime |
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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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load_conda |
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export CC=x86_64-conda_cos6-linux-gnu-gcc |
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export CXX=x86_64-conda_cos6-linux-gnu-g++ |
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export FC=x86_64-conda_cos6-linux-gnu-gfortran |
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load_mpich |
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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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@ -16,13 +14,12 @@ export MPICC=mpicc |
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export MPICXX=mpicxx |
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export MPIFC=mpifort |
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ARMCI_MPI_ROOT=/opt/armci-mpi |
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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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