From 08dfff3ce483ef690d4d539496a2ccb190ca1244 Mon Sep 17 00:00:00 2001 From: Wirawan Purwanto Date: Thu, 15 Apr 2021 12:40:01 -0400 Subject: [PATCH] * Modifications for building armci-mpi on the Wahab's install location. --- wahab/builds/nwchem/build-armci-mpi.sh | 13 +++++-------- 1 file changed, 5 insertions(+), 8 deletions(-) diff --git a/wahab/builds/nwchem/build-armci-mpi.sh b/wahab/builds/nwchem/build-armci-mpi.sh index 001065e..22a7360 100755 --- a/wahab/builds/nwchem/build-armci-mpi.sh +++ b/wahab/builds/nwchem/build-armci-mpi.sh @@ -1,12 +1,10 @@ #!/bin/bash -source /etc/container_runtime/buildtime +# Root directory for the entire newchem-specific software stack: +NW_ROOTDIR=/shared/apps/manual/nwchem/7.0.0/gcc7.3-openmpi3.1.4 -load_conda -export CC=x86_64-conda_cos6-linux-gnu-gcc -export CXX=x86_64-conda_cos6-linux-gnu-g++ -export FC=x86_64-conda_cos6-linux-gnu-gfortran -load_mpich +#source /etc/container_runtime/buildtime +module load openmpi/3.1.4 export CC=mpicc export CXX=mpicxx @@ -16,13 +14,12 @@ export MPICC=mpicc export MPICXX=mpicxx export MPIFC=mpifort -ARMCI_MPI_ROOT=/opt/armci-mpi +ARMCI_MPI_ROOT=$NW_ROOTDIR/armci-mpi echo PATH=$PATH [ -d $ARMCI_MPI_ROOT ] || git clone https://github.com/pmodels/armci-mpi $ARMCI_MPI_ROOT - cd $ARMCI_MPI_ROOT autoreconf -i