> 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-5.4.4-install-gpu.md).

# VASP 5.4.4 설치 (GPU)

KISTI 슈퍼컴퓨팅센터의 뉴론 시스템에 vasp 6.4.3 버전으로 설치 하는 방법에 대하여 소개 합니다.

## **가. 설치 환경**

| 구분         | 내용                                |
| ---------- | --------------------------------- |
| 대상 시스템     | 뉴론                                |
| OS Version | 리눅스 / CentOS 7.4                  |
| CPU        | Intel Xeon E5-2670 v2             |
| 컴파일러       | Intel 2018 Version                |
| MPI        | Mvapich2 2.3 Version              |
| 기타         | Intel MKL Math Library, cuda 10.0 |

## **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 load intel/18.0.2 cuda/10.0 cudampi/mvapich2-2.3
```

## **다. vasp 5.4.4 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 xvzf vasp.5.4.4.tar.gz
$ cd vasp.5.4.4
$ cp arch/makefile.include.linux_intel ./makefile.include
$ vi makefile.include
- - - - - [ makefile.include 파일 수정 내용] 참고
$ make gpu
```

\[make.include 파일 수정 내용]

```
# Precompiler options
CPP_OPTIONS= -DHOST=\"LinuxIFC\"\
-DMPI -DMPI_BLOCK=8000 \
-Duse_collective \
-DCACHE_SIZE=16000 \
-Davoidalloc \
-Duse_bse_te \
-Dtbdyn \
-Duse_shmem
CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC = mpif90
FCL = mpif90 -mkl -lstdc++
FREE = -free -names lowercase
FFLAGS = -assume byterecl -w
OFLAG = -O2 -fPIC -xAVX
OFLAG_IN = $(OFLAG)
DEBUG = -O0
MKL_PATH = $(MKLROOT)/lib/intel64
BLAS =
LAPACK =
OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o
INCS =-I$(MKLROOT)/include/fftw
LLIBS =

OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o

# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = $(FC)
CC_LIB = icc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB= linpack_double.o getshmem.o

# For the parser library
CXX_PARS = icpc
LIBS += parser
LLIBS += -Lparser -lparser -lstdc++

# Normally no need to change this
SRCDIR = ../../src
BINDIR = ../../bin

#================================================
# GPU Stuff
CPP_GPU = -DCUDA_GPU -DRPROMU_CPROJ_OVERLAP -DUSE_PINNED_MEMORY -DCUFFT_MIN=28 -UscaLAPACK
OBJECTS_GPU = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d_gpu.o fftmpiw_gpu.o
CC = icc
CXX = icpc
CFLAGS = -fPIC -DADD_ -Wall -qopenmp -DMAGMA_WITH_MKL -DMAGMA_SETAFFINITY -DGPUSHMEM=300 -DHAVE_CUBLAS
CUDA_ROOT ?= /apps/cuda/10.0
NVCC := $(CUDA_ROOT)/bin/nvcc -ccbin=icc -std=c++11
CUDA_LIB := -L$(CUDA_ROOT)/lib64 -lnvToolsExt -lcudart -lcuda -lcufft -lcublas

GENCODE_ARCH := -gencode=arch=compute_35,code=\"sm_35,compute_35\" \
-gencode=arch=compute_70,code=\"sm_70,compute_70\"
MPI_INC = /apps/compiler/intel/18.0.2/cudampi/10.0/mvapich2/2.3/include
```

## **라. 기타**

vasp.5.4.4.18Apr17-6-g9f103f2a35 버전을 사용하는 경우 아래 참고 사이트를 확인하여 패치를 진행 해야 GPU 작업 오류가 발생하지 않습니다.

\- 참고 : <https://cms.mpi.univie.ac.at/wiki/index.php/Installing\\_VASP>


---

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