CASTEP

CASTEP

CASTEP Benchmark Information

GROMACS DNA benchmark, available from the CASTEP website.

Performance is the mean of 10 SCF loops given in the polyA20-no-wat.castep output files, discarding the longest and shortest loops.

Results

• Performance analysis script
• Calculation:
  • OpenFabrics
  • UCX

Compiling CASTEP 21.11

These instructions are for compiling CASTEP 21.11 on ARCHER2 using the Cray CCE compilers with OpenMP threading and Cray FFTW and LibSci.

Extract the source code and prepare the environment.

Unpack the source

tar -xvf castep-21.11.tar.gz

Then load the Cray FFTW module and set up the CPE 21.09 environment:

module load cpe/21.09
module load cray-fftw
export LD_LIBRARY_PATH=$CRAY_LD_LIBRARY_PATH:$LD_LIBRARY_PATH

If you wish to profile with CrayPat-lite, you will need to perform load the following modules instead:

module load cpe/21.09
module load cray-fftw
module load perftools-base
module load perftools-lite
export LD_LIBRARY_PATH=$CRAY_LD_LIBRARY_PATH:$LD_LIBRARY_PATH

Build and install

As we are using the Cray FFTW and LibSci libraries, we will not need to modify the Makefile or arch file. To build CASTEP, run the commands below. When prompted for the locations of the LAPACK, BLAS and FFTW libraries, you can press 'Enter' without entering anything, as the cc compiler wrapper will link these in by itself.

unset CPU
CC=cc CASTEP_ARCH=linux_x86_64_cray-XT make -j 8 clean
CC=cc CASTEP_ARCH=linux_x86_64_cray-XT make -j 8

Once the build is complete, you may install CASTEP in the location of your choice by running:

make -j 8 INSTALL_DIR=/path/to/install/location/bin install

When complete, you will find the castep.mpi executable (among others) in your install location's bin directory.