使用NVIDIA Tesla P40运行VASP
1、环境
OS :CentOS7
GPU :NVIDIA P40 (NVIDIA P40卡,编译6.1的计算能力,以产生最佳性能)
CUDA :10
编译器 :Intel Compiler Suite(Fortran、C/C++、MKL、MPI)
2、解压VASP
# tar xfz vasp.5.4.4.tar.gz # cd vasp.5.4.4 # cp arch/makefile.include.linux_intel makefile.include
3、修改makefile.include文件
# vim makefile.include #================================================ # 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 ?= /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_61,code=\"sm_61,compute_61\" MPI_INC = $(I_MPI_ROOT)/intel64/include
4、编译VASP
# make gpu
5、运行VASP
# mpirun -np 核数 vasp_gpu