Linux/Installation
[INSTALL] RASPA
[INSTALL] RASPA
2024.08.15Compiler :Intel oneAPI MPI : Intel MPI$ cd RASPA$ mkdir -p m4 $ aclocal $ autoreconf -i $ automake --add-missing $ autoconf $ ./configure --prefix=/custom/install/path \ CPPFLAGS="-I${MKLROOT}include/fftw" \ LDFLAGS="-L ${MKLROOT} /lib/intel64" \ LIBS="-mkl=cluster" CC=mpiicc CXX=mpiicpc F77=mpiifort \ CFLAGS="-O3 -fPIC -m64 -xHost -std=c99" \ CXXFLAGS="-O3 -fPIC -m64 -xHost " \ FFLAGS="-O3 -fP..
[INSTALL] LAMMPS (cmake)
[INSTALL] LAMMPS (cmake)
2024.08.09Compiler : Intel oneAPI MPI : Intel MPI Tools :cmake, python, git $ cd lammps-stable_xxx$ mkdir build $ cd build $ cmake ../cmake \-DBUILD_MPI=yes \-DPKG_MANYBODY=yes \-DPKG_MOLECULE=yes \...(필요한 옵션 추가)-DPKG_KOKKOS=yes \-DKokkos_ARCH_KNL=yes \ -DKokkos_ENABLE_OPENMP=yes $ cmake --build
[INSTALL] Miniconda 설치
[INSTALL] Miniconda 설치
2024.08.09# 다운로드 주소 변경되었을 수 있음$ wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh$ bash Miniconda3-latest-Linux-x86_64.sh(bash 쉘이면 bash 아니고 sh 로 실행해야 될 수 있음) 라이선스 동의설치할 경로 설정conda init (yes 하면 .bashrc에 설정 입력됨)
[INSTALL] VASP
[INSTALL] VASP
2024.08.07VASP은 Wiki에 설치 방법이 잘 설명되어 있다.arch 디렉터리에 있는 makefile.include_sample 을 makefile.include 로 복사해서 make를 하면 된다.호환이 되는 컴파일러, MPI 샘플 파일이 있으니 시스템에 맞는 파일을 찾아 빌드. 참고 웹페이지 : VASP 6버전 설치 가이드 https://www.vasp.at/wiki/index.php/Installing_VASP.6.X.X Installing VASP.6.X.X - VASP WikiAs a license holder, you can download the source code of VASP from the VASP Portal. If your system fulfills the requirements, you ..
[INSTALL] OpenMPI (w/ PBS, CUDA)
[INSTALL] OpenMPI (w/ PBS, CUDA)
2024.08.04Compiler :GCC Library :CUDA Toolkit export LDFLAGS="-L/opt/pbs/lib -Wl,-rpath,/opt/pbs/lib" export CFLAGS="-I/opt/pbs/include" export LIBS="-lcrypto -lz -lpbs -lsec"(PBS는 필수고 CUDA 경로 PATH, LD_LIBRARY_PATH 설정 안되어 있으면 추가로 설정) #아래는 최적화 옵션 (설정 안해도 ok)export CFLAGS="-O3 -fPIC -m64"export FFLAGS="-O3 -fPIC -m64"export FCFLAGS="-O3 -fPIC -m64"export CXXFLAGS="-O3 -fPIC -m64" ./configure --prefix=/cus..
[INSTALL] fltk-1.3.7
[INSTALL] fltk-1.3.7
2024.08.02Compiler : GCC $ wget https://www.fltk.org/pub/fltk/1.3.7/fltk-1.3.7-source.tar.gz --no-check-certificate $ tar -xvzf fltk-1.3.7-source.tar.gz $ vim build-fltk.sh ----------------------------- -수정 전 cd fltk-1.3.0 -수정 후 cd fltk-1.3.7 ----------------------------- $ cd .. $ sh install-local.sh
[INSTALL] GROMACS 2023.3 (GPU)
[INSTALL] GROMACS 2023.3 (GPU)
2024.07.31Compiler :GCC 12 MPI :OpenMPI 4.x.x Library :CUDA Toolkit $ mkdir build$ cd build$ cmake .. \-DCMAKE_INSTALL_PREFIX=[custom_install_path] \-DCMAKE_BUILD_TYPE=Release \ -DGMX_GPU=CUDA \-DGMX_OPENMP=ON \-DGMX_MPI=ON \ -DGMX_BUILD_OWN_FFTW=ON -DBUILD_SHARED_LIBS=ON \-DGMX_HWLOC=ON \ -DREGRESSIONTEST_DOWNLOAD=ON \-DGMX_PREFER_STATIC_LIBS=ON $ make -j4$ make install
[INSTALL] QMCPACK
[INSTALL] QMCPACK
2024.07.27Compiler :Intel oneAPI, GCC 12 MPI :Intel MPI Library :FFTW3HDF5 $ cd qmcpack$ mkdir build$ cd build $ cmake .. -DCMAKE_INSTALL_PREFIX=/install/path \ -DHDF5_ROOT=$HDF5_ROOT \ -DHDF5_LIBRARIES= $HDF5_ROOT/lib \ -DHDF5_INCLUDE_DIRS= $HDF5_ROOT/include$ make $ make install
[INSTALL] SIESTA 3.2
[INSTALL] SIESTA 3.2
2024.07.27Compiler :Intel oneAPI MPI :Intel MPI Library : NETCDF $ cd siesta-3.2-pl-5$ cd Obj/ $ sh ../Src/obj_setup.sh $ vim arch.make SIESTA_ARCH=intel-test .SUFFIXES: .f .F .o .a .f90 .F90 FC=mpiifort FC_ASIS=$(FC) RANLIB=ranlib SYS=nag MKL_ROOT=$(MKLROOT) FFLAGS=-g -check all -traceback -I${MKL_ROOT}/include/intel64/lp64 -I${MKL_ROOT}/include FPPFLAGS_MPI=-DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT FPPFLAGS..
[INSTALL] SHARC
[INSTALL] SHARC
2024.07.22Compiler :GCC MPI :OpenMPI $ cd sharc-3.0.1 $ cd source $ vim Makefile else ifeq ($(USE_LIBS), gnu) LD= -L[lapack_lib_dir] -L[fftw3_lib_dir] -llapack -lfftw3 -lblas -lgfortran $(NETCDF_LIB) endif $ make && make install
[INSTALL] QE (Quantum Espresso) 7.2 (CPU)
[INSTALL] QE (Quantum Espresso) 7.2 (CPU)
2024.07.07Compiler : Intel oneAPI $ wget https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-qe-7.2.tar.gz$ tar -xvzf q-e-qe-7.2.tar.gz $ cd q-e-qe-7.2 $ ./configure --prefix=[path_to_install_qe] \ CC=mpiicc F90=mpiifort FC=mpiifort MPIF90=mpiifort \ CFLAGS="-O3 -fPIC -xHost " FFLAGS="-O3 -fPIC -xHost" # libxc 추가 시 --with-libxc=yes \ --with-libxc-prefix=[libxc_dir] \ --with-libxc-include=[libxc_dir]/include \..
[INSTALL] QE (Quantum Espresso) 7.2 (GPU)
[INSTALL] QE (Quantum Espresso) 7.2 (GPU)
2024.07.07Compiler : NVIDIA HPC SDK $ wget https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-qe-7.2.tar.gz$ tar -xvzf q-e-qe-7.2.tar.gz $ cd q-e-qe-7.2 $ ./configure --prefix=[path_to_qe_install] \ --with-cuda=[CUDA_ROOT_DIR] \ --with-cuda-mpi=yes \--with-cuda-cc=80 --with-cuda-runtime=12.3 # V100이면 cuda-cc=70, A100이면 cuda-cc=80, H100이면 cuda-cc=90# cuda runtime 버전은 nvidia hpc sdk 버전마다 다름 # libxc 추가 시 --wi..