sh l_BaseKit_p_2022.1.1.119_offline.sh -a --silent --eula accept --install-dir /home/vasp/oneapi
~~export CC=icc FC=ifort CXX=icpc
./configure --enable-shared --enable-fortran=all --enable-cxx --enable-threads --prefix=/home/vasp/mpi/intel21/mpich-3.2
make -j4 && make install~~
~~[vasp@dinger00 src]# tar zxvf hdf5-1.10.5.tar.gz
[vasp@dinger00 src]# cd hdf5-1.10.5/
[vasp@dinger00 hdf5-1.10.5]# export CC=icc CXX=icpc FC=ifort F77=ifort F90=ifort
[vasp@dinger00 hdf5-1.10.5]# ./configure --prefix=/home/vasp/hdf5/1.10.5_intel21 --with-zlib=/usr/local/zlib/1.2.7 --enable-fortran --enable-cxx
[vasp@dinger00 hdf5-1.10.5]# make -j4 && make install
[vasp@dinger00 hdf5-1.10.5]# ls ~/hdf5/1.10.5_intel21/bin/
gif2h5 h5c++ h5clear h5debug h5dump h5format_convert h5jam h5mkgrp h5redeploy h5repart h5unjam
h52gif h5cc h5copy h5diff h5fc h5import h5ls h5perf_serial h5repack h5stat h5watch~~
# HDF5 최신 버전 다운로드 및 설치
wget <https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-1.12/hdf5-1.12.2/src/hdf5-1.12.2.tar.gz>
tar -xvzf hdf5-1.12.2.tar.gz
cd hdf5-1.12.2
./configure --enable-fortran --enable-parallel --prefix=/home/vasp/hdf5/1.12.2_intel21 CC=mpiicc FC=mpiifort CXX=mpiicpc
make -j4
make install
~~tar zxvf wannier90-3.1.0.tar.gz
cd wannier90-3.1.0/config
cp make.inc.ifort ../make.inc
cd ..
cat make.inc
#=====================================================
# For Linux with intel version 11/12 on 64bit machines
#=====================================================
F90 = mpiifort
COMMS=mpi
MPIF90=mpiifo
FCOPTS=-O2
LDOPTS=-O2
#========================================================
# Intel mkl libraries. Set LIBPATH if not in default path
#========================================================
LIBDIR = /home/vasp/oneapi/mkl/latest/lib/intel64
LIBS = -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread
#=======================
# ATLAS Blas and LAPACK
#=======================
#LIBDIR = /usr/local/lib
#LIBS = -L$(LIBDIR) -llapack -lf77blas -lcblas -latlas
make -j12 all
[root@dinger00 wannier90-3.1.0]# ls -l *.x
-rwxr-xr-x 1 root root 3038016 2025-01-10 13:36 postw90.x
-rwxr-xr-x 1 root root 3412360 2025-01-10 13:36 w90chk2chk.x
-rwxr-xr-x 1 root root 3383640 2025-01-10 13:37 w90spn2spn.x
-rwxr-xr-x 1 root root 3365344 2025-01-10 13:36 wannier90.x~~
---------------------------------------------------------------------------------
[vasp@dinger00 wannier90]# cat make.inc
#=====================================================
# For Linux with intel version 11/12 on 64bit machines
#=====================================================
F90 = ifort
COMMS=mpi
MPIF90=mpiifort
FCOPTS=-O2
LDOPTS=-O2
#========================================================
# Intel mkl libraries. Set LIBPATH if not in default path
#========================================================
LIBDIR = /home/vasp/oneapi/mkl/latest/lib/intel64
LIBS = -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread
#=======================
# ATLAS Blas and LAPACK
#=======================
#LIBDIR = /usr/local/lib
#LIBS = -L$(LIBDIR) -llapack -lf77blas -lcblas -latlas
make -j12 all
ls -l *.x
-rwxr-xr-x 1 root root 3038016 2025-01-10 13:36 postw90.x
-rwxr-xr-x 1 root root 3412360 2025-01-10 13:36 w90chk2chk.x
-rwxr-xr-x 1 root root 3383640 2025-01-10 13:37 w90spn2spn.x
-rwxr-xr-x 1 root root 3365344 2025-01-10 13:36 wannier90.x
https://www.vasp.at/wiki/index.php/Makefile.include
https://libxc.gitlab.io/download/
wget <https://gitlab.com/libxc/libxc/-/archive/7.0.0/libxc-7.0.0.tar.bz2>
tar jxvf libxc-7.0.0.tar.bz2
cd libxc-7.0.0/
autoreconf -i
export CC=mpiicc FC=mpiifort
./configure --prefix=/usr/local/vasp/libxc && make -j12 && make install
make -j4 && make install
~~[root@dinger00 libxc-7.0.0]# export CC=icc FC=ifort CFLAGS="-std=c99"~~
git clone <https://github.com/vossjo/libbeef.git>
~~~~export CC=mpiicc FC=mpiifort
./configure --prefix=/home/vasp/libbeef && make -j12 && make install
<aside> 💡
GCC
기존 4.8.5 로 ninja 컴파일 시 error 남
</aside>
## cmake install
wget <https://cmake.org/files/v3.23/cmake-3.23.0.tar.gz>
tar -xzvf cmake-3.23.0.tar.gz
cd cmake-3.23.0
./bootstrap --prefix=/usr/local/vasp/cmake && make -j && make install
## Ninja install
yum install ninja-build -y
## gcc devtool v11
scl enable devtoolset-11 bash
## DFTD4 install
git clone <https://github.com/dftd4/dftd4.git>
cd dftd4/
mkdir build && cd build
cmake -G Ninja -DCMAKE_Fortran_COMPILER=ifort -DCMAKE_C_COMPILER=icc -DCMAKE_INSTALL_PREFIX=/home/vasp/dftd4 ..
ninja
ninja install
ls ~/dftd4/bin
dftd4 mctc-convert mstore-fortranize mstore-info multicharge