[리눅스] VASP 5.4.4 설치 (Intel compiler, impi, MKL, ver. 2017, 2018)
In the world/컴퓨터 2018. 10. 17. 11:011. 설치 환경
CPU: Intel Skylake
OS: CentOS 7.3
컴파일러: Intel 2017 or 2018
수학라이브러리: Intel MKL 2017 or 2018
MPI: Intel MPI (impi) 2017 or 2018
2. 설치
- 소스코드 다운로드 및 압축 해제
$ tar xvzf vasp.5.4.4.tar.gz
$ cd vasp.5.4.4
- makefile.include 파일 복사
$ cp arch/makefile.include.linux_intel ./makefile.include
- makefile.include 편집
ADDITIONAL_OPTS=-O3 -qopenmp -xCORE-AVX512 -align array64byte # Precompiler options # For what used to be vasp.5.lib # For the parser library # # Normally no need to change this #================================================ 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 CUDA_ROOT ?= /usr/local/cuda/ GENCODE_ARCH := -gencode=arch=compute_30,code=\"sm_30,compute_30\" \ MPI_INC = $(I_MPI_ROOT)/include64/ |
- 설치
$ make
끝.