Ask.Cyberinfrastructure

Build of Abinit v8 with netCDF

dft
research-software

#1

I have a researcher asking for a build of Abinit with netCDF. Is there precedent someone can share with me? The machine I’m using is a homogeneous cluster of x86 nodes.

CURATOR: torey


#2

ANSWER:
I have a successful build of Abinit 8.4.2 on a cluster of x86s. It’s not the latest production upgrade, but is at least version 8. Much trial and error and testing of false leads resulted in what amounts to a fairly straightforward build script.

At one point during this process, I realized Abinit has a `fallback’ directory that harbors various software packages one might choose to include in one’s Abinit build. To grab it, download all fallbacks listed below the appropriate version of Abinit at

http://www.abinit.org/downloads/fallbacks-sources.

Ultimately, I wasn’t able to build successfully with the fallback netCDF; I ended up using the netCDF instance already present on my cluster. [I chose the combined Fortran and C version.] As you’ll see in the build script, I left the fallback directory information in the script for possible future reference, but it does not contribute to the final build.

170712: build script for 8.4.2 with netCDF:

#! /bin/bash     
module purge     
module load PrgEnv/intel/16.0     
module load openmpi/intel/1.6.5     
module load PrgEnv/netcdf/combined/C-4.3.0_F-4.2     
module load PrgEnv/hdf5/intel/1.8.11     
module load PrgEnv/python/gcc/3.4.3     
     
BUILDROOT=/opt/BUILD/src/abinit/AB842-NC/abinit-8.4.2     
     
export CC=mpicc     
export CXX=mpicxx     
export FC=mpif90     
export F77=mpif77     
     
./configure \     
   --enable-mpi \     
   --enable-netcdf \     
      --with-netcdf-incs="-I/opt/netcdf/C-4.3.0_F-4.2/include" \     
      --with-netcdf-libs="-L/opt/netcdf/C-4.3.0_F-4.2/lib -lnetcdf -lnetcdff" \     
      --with-trio-flavor="netcdf" \     
   --with-fallbacks-tardir=${BUILDROOT}/distrib \     
   --prefix=/opt/abinit/8.4.2-NC     
make &> ../BUILD842nc.log     
make install