云极高性能计算VASP EPC

网友投稿 • 2022年10月30日 am9:22 • 云知识 • 阅读 0

摘要：本篇目录安装步骤安装步骤软件官网安装步骤安装步骤安装步骤安装依赖包下载并安装下载并安装安装编译安装注册并下载编译以版本举例将本文档最下方的内容在此目录下保存到此目录下，保存文件名为运行此处须将改为您的真实核数附录

VASP

本篇目录

安装步骤

软件官网：[www.vasp.at]

安装步骤

安装依赖包

yum -y install cmake pkgconfig
yum groupinstall "Development Tools"
yum install numactl-libs  numactl-devel  pandoc

下载Intel oneAPI base toolkit并安装(Intel oneAPI)

wget https://registrationcenter-download.intel.com/akdlm/irc_nas/17226/l_BaseKit_b_2021.1.10.2261.sh
chmod +x l_BaseKit_b_2021.1.10.2261.sh
./l_BaseKit_b_2021.1.10.2261.sh

下载Intel HpcKit并安装

wget https://registrationcenter-download.intel.com/akdlm/irc_nas/17229/l_HPCKit_b_2021.1.10.2477_offline.sh 
chmod +x l_HPCKit_b_2021.1.10.2477_offline.sh 
./l_HPCKit_b_2021.1.10.2477_offline.sh

安装ucx

    git clone https://github.com/openucx/ucx.git ucx
    cd ucx
    ./autogen.sh
    mkdir build
    cd build
    ../configure --prefix=/opt/ucx
    make && make install

OpenMPI and OpenSHMEM 编译安装

    git clone https://github.com/open-mpi/ompi.git
    cd ompi
    ./autogen.pl
    mkdir build
    cd build
    ../configure --prefix=/opt/ompi --with-ucx=/opt/ucx
    make && make install

注册并下载vasp

编译vasp（以6.1.0版本举例）

source /opt/intel/oneapi/setvars.sh
cd vasp.6.1.0
将本文档最下方的 makefile.include内容在此目录下保存到此目录下，保存文件名为：makefile.include
make all

运行vasp：

/opt/ompi/bin/mpirun -np 32 --oversubscribe --mca pml ucx --mca btl ^uct -x UCX_NET_DEVICES=mlx5_0:1 --allow-run-as-root  /{your_vasp_path}/vasp.6.1.0/bin/vasp_std
#此处须将32改为您的真实核数

附录（makefile.include）

# Precompiler options
CPP_OPTIONS= -DHOST="LinuxIFC"
          -DMPI -DMPI_BLOCK=8000 -Duse_collective 
          -DscaLAPACK 
          -DCACHE_SIZE=4000 
          -Davoidalloc 
          -Dvasp6 
          -Duse_bse_te 
          -Dtbdyn 
          -Dfock_dblbuf
CPP        = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC         = mpiifort
FCL        = mpiifort -mkl=sequential
FREE       = -free -names lowercase
#FFLAGS     = -assume byterecl -w -xHOST
FFLAGS     = -assume byterecl -w -march=core-avx2
OFLAG      = -O2
OFLAG_IN   = $(OFLAG)
DEBUG      = -O0
MKLROOT    = /opt/intel/oneapi/mkl/latest
MKL_PATH   = $(MKLROOT)/lib/intel64
BLAS       =
LAPACK     =
BLACS      = -lmkl_blacs_intelmpi_lp64
SCALAPACK  = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)
OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o
INCS       =-I$(MKLROOT)/include/fftw
LLIBS      = $(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   = icpc
LLIBS      += -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 -Ufock_dblbuf
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  ?= /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" 
                -gencode=arch=compute_70,code="sm_70,compute_70" 
                -gencode=arch=compute_72,code="sm_72,compute_72"
MPI_INC    = $(I_MPI_ROOT)/include64/

原创文章，作者：网友投稿，如若转载，请注明出处：https://www.cloudads.cn/archives/4552.html

云极高性能计算VASP EPC

VASP

本篇目录

安装步骤

相关推荐

发表评论