目录
前言
正文
1. 准备好安装包 VASP 5.4.4
2. VASP安装前的准备 Install GNU Compiler
3. VASP安装
提取并修补
修改文件
编译,构建VASP的std、gam和ncl
修改路径
运行vasp
前言
接上一章,今天我们来讲VASP的安装。
正文
1. 准备好安装包 VASP 5.4.4
2. VASP安装前的准备
Install GNU Compiler
sudo apt-get install make build-essential g++ gfortran
Install required VASP libraries (lapack, scalapack, openmpi, and fftw)
sudo apt-get install libblas-dev liblapack-dev libopenmpi-dev libscalapack-mpi-dev libfftw3-de
3. VASP安装
提取并修补
打开vasp压缩包所在文件夹,进行一下四步
tar -zxvf vasp.5.4.4.tar.gz
gunzip patch.5.4.4.16052018.gz
cd vasp.5.4.4/
patch -p0 < ../patch.5.4.4.16052018
修改文件
在子目录下把arch文件夹中的makefile.include.linux_intel拷到上一级目录下改名为makefile.include。打开此文件,把其中的OFLAG参数里加入-xhost。
附上完整makefile.include:
# Precompiler options
CPP_OPTIONS= -DHOST=\"LinuxIFC\"\-DMPI -DMPI_BLOCK=8000 \-Duse_collective \-DscaLAPACK \-DCACHE_SIZE=4000 \-Davoidalloc \-Duse_bse_te \-Dtbdyn \-Duse_shmemCPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)FC = mpiifort
FCL = mpiifort -mkl=sequential -lstdc++FREE = -free -names lowercaseFFLAGS = -assume byterecl -w
OFLAG = -O2 -mtune=native -m64
OFLAG_IN = $(OFLAG)
DEBUG = -O0MKL_PATH = $(MKLROOT)/lib/intel64
BLAS =
LAPACK =
BLACS = -lmkl_blacs_intelmpi_lp64
SCALAPACK = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.oINCS =-I$(MKLROOT)/include/fftwLLIBS = $(SCALAPACK) $(LAPACK) $(BLAS)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 = icpcLIBS += parser
LLIBS += -Lparser -lparser -lstdc++# Normally no need to change this
SRCDIR = ../../src
BINDIR = ../../bin#================================================
# GPU StuffCPP_GPU = -DCUDA_GPU -DRPROMU_CPROJ_OVERLAP -DUSE_PINNED_MEMORY -DCUFFT_MIN=28 -UscaLAPACKOBJECTS_GPU = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d_gpu.o fftmpiw_gpu.oCC = icc
CXX = icpc
CFLAGS = -fPIC -DADD_ -Wall -openmp -DMAGMA_WITH_MKL -DMAGMA_SETAFFINITY -DGPUSHMEM=300 -DHAVE_CUBLASCUDA_ROOT ?= /usr/local/cuda/
NVCC := $(CUDA_ROOT)/bin/nvcc -ccbin=icc
CUDA_LIB := -L$(CUDA_ROOT)/lib64 -lnvToolsExt -lcudart -lcuda -lcufft -lcublasGENCODE_ARCH := -gencode=arch=compute_30,code=\"sm_30,compute_30\" \-gencode=arch=compute_35,code=\"sm_35,compute_35\" \-gencode=arch=compute_60,code=\"sm_60,compute_60\"MPI_INC = $(I_MPI_ROOT)/include64/
编译,构建VASP的std、gam和ncl
在如下图目录中运行:
make all
或
make std gam ncl
修改路径
运行完后在bin文件夹中出现三个文件,其中可以选择修改vasp_std 为vasp,这里没修改。
修改系统环境:
vim ~/.bashrc
添加路径
export PATH="$PATH:/home/xxxx/vasp.5.4.4/bin";
记得替换XXX
保存.bachrc,并更新
source ~/.bashrc
运行vasp
最后运行VASP,到此,安装过程就完成了。