TSUBAME4 VASP6.6.1インストールメモ

# 標準環境

module load cuda/12.3.2 openmpi/5.0.2-gcc intel/2024.0.2 fftw/3.3.10-gcc hdf5-parallel/1.14.3/gcc11.4.1

# Wannnier90 serial版 (VASPリンク用ライブラリ)

. /etc/profile.d/modules.sh

module purge
module load openmpi/5.0.2-gcc
module load intel/2024.0.2
module load fftw/3.3.10-gcc
module load hdf5-parallel/1.14.3/gcc11.4.1

which gfortran
which mpifort
gfortran --version
mpifort --showme
echo "$MKLROOT"

cd /gs/bs/tga-kklab/apps
tar xf wannier90-3.1.0.tar.gz
cd wannier90-3.1.0

#template検索
find config -maxdepth 1 -type f | sort
grep -l "gfortran" config/* 2>/dev/null

cp config/make.inc.gfort make.inc
make
make lib

# VASP6.6.1 CPU版

GCC 11.4.1
OpenMPI 5.0.2（GCC版）
FFTW 3.3.10（GCC版）
HDF5 1.14.3（GCC 11.4.1版）
Intel MKL（BLAS/LAPACK/ScaLAPACKのみ利用

手順
. /etc/profile.d/modules.sh

module purge
module load openmpi/5.0.2-gcc
module load intel/2024.0.2
module load fftw/3.3.10-gcc
module load hdf5-parallel/1.14.3/gcc11.4.1

which gcc gfortran mpicc mpifort
gcc --version
gfortran --version

mpicc --showme
mpifort --showme
> gfortran が現れることを確認
which h5pcc h5pfc h5cc h5fc
h5pfc -show

#モジュールが設定した環境変数を確認
env | grep -Ei 'HDF5|FFTW|MKL|MPI'

module show openmpi/5.0.2-gcc
module show fftw/3.3.10-gcc
module show hdf5-parallel/1.14.3/gcc11.4.1
module show intel/2024.0.2

#hdf5の確認

echo $HDF5_PARALLEL_DIR/
/apps/t4/rhel9/free/hdf5-parallel/1.14.3/gcc11.4.1/

h5pfc -show
>mpifort -I/apps/t4/rhel9/free/hdf5-parallel/1.14.3/gcc11.4.1/include -L/apps/t4/rhel9/free/hdf5-parallel/1.14.3/gcc11.4.1/lib /apps/t4/rhel9/free/hdf5-parallel/1.14.3/gcc11.4.1/lib/libhdf5hl_fortran.a /apps/t4/rhel9/free/hdf5-parallel/1.14.3/gcc11.4.1/lib/libhdf5_hl.a /apps/t4/rhel9/free/hdf5-parallel/1.14.3/gcc11.4.1/lib/libhdf5_fortran.a /apps/t4/rhel9/free/hdf5-parallel/1.14.3/gcc11.4.1/lib/libhdf5.a -lz -ldl -lm -Wl,-rpath -Wl,/apps/t4/rhel9/free/hdf5-parallel/1.14.3/gcc11.4.1/lib

# VASP6.6.1

cd /gs/bs/tga-kklab/src
tar xf vasp.6.6.1.tgz
cd vasp.6.6.1

ls arch/makefile.include.gnu*
でtemplateを確認
最初はMIPのみ、OpenMP無しを使う
cp arch/makefile.include.gnu makefile.include
=>ChatGPT5のものに差し替え

cd /gs/bs/tga-kklab/src/vasp.6.6.1

. /etc/profile.d/modules.sh

module purge
module load openmpi/5.0.2-gcc
module load intel/2024.0.2
module load fftw/3.3.10-gcc
module load hdf5-parallel/1.14.3/gcc11.4.1

make veryclean
make DEPS=1 -j4 all 2>&1 | tee build.log

実行
. /etc/profile.d/modules.sh

module purge
module load cuda/12.3.2
module load openmpi/5.0.2-gcc
module load intel/2024.0.2
module load fftw/3.3.10-gcc
module load hdf5-parallel/1.14.3/gcc11.4.1

./bin/vasp_std

# Wannnier90 mpi版

cd /gs/bs/tga-kklab/apps

cp -a wannier90-3.1.0 wannier90-3.1.0-nvhpc-mpi
cd wannier90-3.1.0-nvhpc-mpi

make veryclean

# make.incを編集

# 計算ノードに入る

qrsh -g tga-kklab \
-l cpu_4=1 \
-l h_rt=1:00:00 \
-pty yes -v TERM /bin/bash

make veryclean

make -j4 all

# 実行

module purge
module load openmpi/5.0.7-nvhpc

mpirun -np 2 \
/gs/bs/tga-kklab/apps/wannier90-3.1.0-nvhpc-mpi/wannier90.x \
-pp seedname

# VASP6.6.1 GPU版

cd /gs/bs/tga-kklab/apps/vasp.6.6.1-gpu
cd vasp.6.6.1-gpu
cp arch/makefile.include.nvhpc_acc makefile.include

計算ノードに入る

qrsh -g tga-kklab \
  -l cpu_4=1 \
  -l h_rt=2:00:00 \
  -pty yes -v TERM /bin/bash

hostname
lscpu | grep 'Model name'

module purge
module load openmpi/5.0.7-nvhpc

module avail openmpi
module avail nvhpc

#環境チェック

module list
which nvfortran
which mpif90
which mpirun
mpif90 --showme
nvfortran --version
nvcc --version

make veryclean
make DEPS=1 -j4 std

# 実行

module purge
module load openmpi/5.0.7-nvhpc

export OMP_NUM_THREADS=1

mpirun -np 1 \
/gs/bs/tga-kklab/apps/vasp.6.6.1-gpu/bin/vasp_std \
2>&1 | tee vasp-gpu.log