Dalton2011

Summary.

Dalton is a chemistry code that can be downloaded from http://dirac.chem.sdu.dk/daltonprogram.org/. The benchmarks should be run using the Dalton 2011 version. If necessary the source code can be provided upon request.

Compile Instructions

Use the included configure script:

./configure

Take the default in all questions. Esp. note a bug that will make the code crash if you answer yes to store two-electron integrals in memory:

Would you like to activate the possibility of storing 2-el.int. in memory? [y/N]

Answer no to this. It is allowed to tune the optimization flags in the Makefiles, no source code modifications are allowed.

Run Instructions

Download the input files and basis sets.

The benchmark should be run with 128 CPU-cores:

# tar zxf basis.tar.gz
# export BASDIR=$PWD/basis
# tar zxf dalton-uit.tar.gz
# cd dalton-uit
# time mpirun -n 128 /path/to/daltonsrc/dalton_mpi.x

The reported time should be the walltime given by the time command. The benchmark report must include detailed runtime description about

• compiler version
• math libraries used
• system configuration
• compiler options used to build the application
• how many cores used per compute node
• All output and output files generated by the execution.

Verified output

Verified output results can be found here.