Compile CASTEP-25.12 on Vanda
- CPU architecture: Intel Xeon 8452Y x 2
Makefile: avx512 instruction set, Intel OneAPI 2023b. You should edit Makefile and change following:
COMMS_ARCH := mpi
FFT := mkl
BUILD := fast
MATHLIBS := mkl
- You can also compile a
serial version for checking documentation and dry-run.
- Compile script
You should submit compilation as a job or compile by submit an interactive job on Vanda. You should also specify your project code.
#!/bin/bash
#PBS -N compile
#PBS -l select=1:ncpus=72:mpiprocs=72:ompthreads=1
#PBS -P PROJECT_CODE
#PBS -l walltime=1:00:00
module load intel/2023b
cd $PBS_O_WORKDIR
make clean
make ARCH=linux_x86_64_ifort -j72 > compile.log 2>&1
make install
make install-tools