Installation on Fugaku (fugaku.r-ccs.riken.jp) Riken Supercomputer
Here are a couple of recipes for commonly used computing facilities, which can be easily adapted.
To compile the code, first load the required modules:
. /vol0004/apps/oss/spack/share/spack/setup-env.sh
spack load cmake@3.24.3%fj@4.8.1/p5qsrqc
spack load fujitsu-mpi@head%fj@4.8.1
spack load hdf5@1.12.2%fj@4.8.1/tpglq6h
spack load fujitsu-ssl2@head%fj@4.8.1/nndozbk
then set-up the build:
export MPIFC='mpifrt' # Fujitsu Fortran compiler
export MPICC='mpifcc' # Fujitsu C compiler
cmake -S. -Bbuild -DCMAKE_Fortran_COMPILER=${MPIFC} -DCMAKE_C_COMPILER=${MPICC}
and finally build:
cmake --build build -j --clean-first
To run the code, you need to submit a job to the queue system:
pjsub job.sh
where job.sh is a SLURM job script. Here are some sample scripts:
Sample VMC job script
#!/bin/sh
#PJM -L node=1
#PJM -L rscgrp=small-s5
#PJM -L elapse=00:20:00
#PJM -g hp230349
#PJM -x PJM_LLIO_GFSCACHE=/vol0004
. /vol0004/apps/oss/spack/share/spack/setup-env.sh
module load fujitsu-mpi/head-fj-4.8.1-gncxc6a
module load fujitsu-ssl2/head-fj-4.8.1-r3hdjbl
module load hdf5/1.12.2-fj-4.8.1-tpglq6h
# Launch MPI code
mpiexec champ-main/bin/vmc.mov1 -i vmc.inp