> For the complete documentation index, see [llms.txt](https://docs-ksc.gitbook.io/blog/llms.txt). Markdown versions of documentation pages are available by appending `.md` to page URLs; this page is available as [Markdown](https://docs-ksc.gitbook.io/blog/install/neuron/vasp/vasp-6.5.1-install-gpu.md).

# VASP 6.5.1 설치 (GPU)

KISTI 뉴론 시스템에서 VASP 6.5.1 버전을 설치 하는 방법에 대하여 소개 합니다.

## **가. 설치 환경**

| 구분           | 내용                            |
| ------------ | ----------------------------- |
| 대상 시스템       | 뉴론 (GPU Cluster System)       |
| OS Version   | Rocky 9.4 (Blue Onyx)         |
| Architecture | x86\_64                       |
| 컴파일러         | NVIDIA HPD SDK 25.11          |
| GPU          | NVIDIA V100, A100, H100, H200 |
| MPI          | OpenMPI 4.1.9                 |
| 기타           | Intel MKL Math Library        |

## **나. 설치 전 환경 설정**

뉴론 시스템은 PATH, LD\_LIBRARY\_PATH 등을 쉽게 하기 위하여 환경설정 툴인 Modules(<http://modules.sourceforge.net)이> 구성되어 있으며\
이하 설치 소개 에서는 module load를 이용한 환경 설정 방법을 이용합니다.

\[ 환경 설정 ]

```shell-session
$ module purge
$ module load nvhpc/25.11_cuda12 mkl/2025.3
```

## **다. vasp 6.5.1 버전 설치 과정**

설치 과정 소개는 tar 를 이용한 압축 해제 방법과 설정 방법등 진행 절차를 위주로 설명하고, 소스 파일 다운로드 등은 생략합니다.

\[설치과정]

```shell-session
$ tar -xzf vasp.6.5.1.tgz
$ cd vasp.6.5.1

$ cp arch/makefile.include.nvhpc_ompi_mkl_omp_acc ./makefile.include

$ vi makefile.include

- 수정 내용 -
CC          = mpicc  -acc -gpu=cc70,cc80,cc90,cuda12.9 -mp
FC          = mpif90 -acc -gpu=cc70,cc80,cc90,cuda12.9 -mp
FCL         = mpif90 -acc -gpu=cc70,cc80,cc90,cuda12.9 -mp -c++libs

VASP_TARGET_CPU ?= -tp x86-64-v3

OFLAG_IN   = -fast -Mwarperf
SOURCE_IN  := nonlr.o

MKLROOT    ?= /apps/libraries/mkl/2025.3/
MKLLIBS     = -Mmkl
#MKLLIBS     = -lmkl_intel_lp64 -lmkl_core -pgf90libs -mp -lpthread -lm -ldl
LLIBS_MKL   = -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 $(MKLLIBS)

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

- 컴파일이 완료되면 아래 경로에 실행파일 생성
$ ls bin
vasp_gam  vasp_ncl  vasp_std

```

※ 참고 문서 - VASP 공식 Wiki 문서

Installing VASP.6.X.X : <https://www.vasp.at/wiki/index.php/Installing_VASP.6.X.X>

Compiler options : <https://www.vasp.at/wiki/index.php/Compiler_options>


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