VASP mpiifort 编译

phonopy


unzip phonopy.zip
下载spglib-1.16.1.tar.gz
把这个安装包放到anaconda存放包的目录下，如:
~/anaconda3/pkgs/ 这个目录下
然后执行命令: conda install --use-local  spglib-1.16.1.tar.gz
也可以tar -zxvf spglib-1.16.1.tar.gz
cd spglib-1.16.1
python setup.py install

然后cd phonopy
python setup.py install
然后退出terminal重新进入
which phonopy

wannier90编译

拓扑材料计算和GW计算需要用到wannier interpretation，建议安装


tar -zxvf wannier90-2.1.0.tar.gz /wannier90-2.1.0.tar.gz
cd wannier90-2.1.0/wannier90-3.1.0
cp ./config/make.inc.ifort ./make.inc
vi make.inc
"MKLROOT =/THFS/opt/intel/parallel_studio_xe_2018_update2/compilers_and_libraries_2018.2.199/linux/mkl
LIBDIR = $MKLROOT/lib/intel64"
make all

vasp.6.2.0编译


module load intel2020
cp arch/makefile.include.linux_intel ./makefile.incule 
vi makefile.include
-DVASP2WANNIER90
LLIBS += /your-wannier90-directory/libwannier.a
MKLROOT=/intel/mkl

安装Intel compiler

        Intel编译器


./install.sh

超算直接使用装好的就行:
例如上海超算魔方3：
source /public/software/profile.d/mpi_intelmpi-2017.4.239.sh
source /public/software/profile.d/compiler_intel-compiler-2017.5.239.sh
例如吕梁天河2号：

which ifort
which mpiifort

vasp.5.4.4编译


tar -zxvf vasp.5.4.4.tar.gz
tar -zxvf vasp.5.lib.tar.gz
cd vasp.5.4.4
下载http://cms.mpi.univie.ac.at/patches/patch.5.4.4.16052018.gz 并上传至vasp.5.4.4
patch -p0 < patch.5.4.4.16052018
cp arch/makefile.include.linux_intel ./makefile.incule 
vi makefile.incule
"
# Precompiler options
CPP_OPTIONS= -DHOST=\"LinuxIFC\"\
             -DMPI -DMPI_BLOCK=8000 \
             -Duse_collective \
             -DscaLAPACK \
             -DCACHE_SIZE=4000 \
             -Davoidalloc \
             -Duse_bse_te \
             -Dtbdyn \
             -Duse_shmem \
             -DVASP2WANNIER90

CPP        = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC         = mpiifort
FCL        = mpiifort -mkl=sequential -lstdc++
FREE       = -free -names lowercase
FFLAGS     = -assume byterecl -w
OFLAG      = -O2
OFLAG_IN   = $(OFLAG)
DEBUG      = -O0
MKLROOT    =/THFS/opt/intel/parallel_studio_xe_2018_update2/compilers_and_libraries_2018.2.199/linux/mkl
MKL_PATH   = $(MKLROOT)/lib/intel64
BLAS       = -L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
LAPACK     = -L$(MKL_PATH) -lmkl_lapack95_lp64
BLACS      = -lmkl_blacs_intelmpi_lp64
SCALAPACK  = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)
OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o
INCS       =-I$(MKLROOT)/include/fftw
LLIBS      = $(SCALAPACK) $(LAPACK) $(BLAS) 
LLIBS      +=/THFS/home/gk_ahu_ljy/softwares/intel2018/wannier90-2.1.0/libwannier.a
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 -openmp -DMAGMA_WITH_MKL -DMAGMA_SETAFFINITY -DGPUSHMEM=300 -DHAVE_CUBLAS
CUDA_ROOT  ?= /usr/local/cuda/
NVCC       := $(CUDA_ROOT)/bin/nvcc -ccbin=icc
CUDA_LIB   := -L$(CUDA_ROOT)/lib64 -lnvToolsExt -lcudart -lcuda -lcufft -lcublas
GENCODE_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/
"
make all

作业脚本


#!/bin/bash
source /THFS/opt/intel/parallel_studio_xe_2018_update2/compilers_and_libraries_2018.2.199/linux/bin/compilervars.sh intel64
source /THFS/opt/intel/parallel_studio_xe_2018_update2/impi/2018.2.199/intel64/bin/mpivars.sh intel64
source /THFS/opt/intel/parallel_studio_xe_2018_update2/compilers_and_libraries_2018.2.199/linux/mkl/bin/mklvars.sh intel64
export vasprun=/THFS/home/gk_ahu_ljy/softwares/intel2018/vasp.5.4.4/bin/vasp_std
yhrun -p gkxc -N 3 -n 72 $vasprun >>report&
wait

FFTW编译

        FFT(Fast Fourier Transformation), 即为快速傅氏变换，是离散傅氏变换(Discrete Fourier Transform, DFT)的快速算法，它是根据离散傅氏变换的奇、偶、虚、实等特性，对离散傅立叶变换的算法进行改进获得的。 离散傅里叶变换是傅里叶变换在时域和频域上都呈离散的形式,将信号的时域采样变换为其DTFT的频域采样。 FFTW (the Faster Fourier Transform in the West)是一个快速计算离散傅里叶变换的标准C语言程序集，可用于计算一维或多维实和复数据以及任意规模的DFT。 


source /public/software/profile.d/mpi_intelmpi-2017.4.239.sh
source /public/software/profile.d/compiler_intel-compiler-2017.5.239.sh
wget http://www.fftw.org/fftw-3.3.8.tar.gz
tar -zxvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
编译双精度版本
./configure --prefix=/public/home/users/shu001/software/fftw-3.3.8 CC=icc F77=ifort MPICC=mpiicc --enable-shared --enable-static --enable-mpi --enable-threads --enable-avx --enable-avx2 --enable-openmp
make -j 8 
make install
编译单精度版本
./configure --prefix=/public/home/users/shu001/software/fftw-3.3.8 CC=icc F77=ifort MPICC=mpiicc --enable-float --enable-sse --enable-shared --enable-static --enable-mpi --enable-threads --enable-avx --enable-avx2 --enable-openmp
make -j 8 
make install