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Editor to share with you the example analysis of GPU parallel compilation and installation in VASP. I hope you will get something after reading this article. Let's discuss it together.

Install CUDACUDA version 11.0 and above. Install Intel compiler # # Intel compiler choose version 2021 of free oneAPI Base basic package + HPC package sudo bash l_BaseKit_p_2021.2.0.2883_offline.shsudo bash l_HPCKit_p_2021.2.0.2997_offline.sh## add environment variable edit.bashrc or / etc/profile add source / opt/intel/oneapi/setvars.sh intel64## compilation fftwcd / opt/intel/oneapi/mkl/2021.2.0/interfaces/fftw3xf/make libintel64 # No limit can be / opt/intel / oneapi modify user master group installation VASPtar xvf vasp.6.1.0.tar.gzcd vasp.6.1.0cp arch/makefile.include.linux_intel makefile.include modification file makefile.includemake all test VASPunzip test.zipcd test mpirun-np 30 vasp_stdmpirun-np 30 vasp_gpumakefile.include configuration file contents are as follows # Precompiler optionsCPP_OPTIONS=-DHOST=\ "LinuxIFC\"\-DMPI-DMPI_BLOCK=8000-Duse_collective\ -DscaLAPACK\-DCACHE_SIZE=4000\-Davoidalloc\-Dvasp6\-Duse_bse_te\-Dtbdyn\-Dfock_dblbufCPP = fpp-f_com=no-free-w0 $* $(FUFFIX) $* $(SUFFIX) $(CPP_OPTIONS) FC = mpiifortFCL = mpiifort-mkl=sequentialFREE =-free-names lowercaseFFLAGS =-assume byterecl-w-xHOSTOFLAG =-O2OFLAG_IN = $(OFLAG) DEBUG =-O0MKLROOT = / opt/intel/oneapi/mkl/2021.2.0MKL_PATH = $(MKLROOT) / lib/intel64BLAS =-L$ (MKL_PATH) )-lmkl_intel_lp64-lmkl_sequential-lmkl_core-lpthreadLAPACK =-L$ (MKL_PATH)-lmkl_intel_lp64-lmkl_sequential-lmkl_core-lpthreadBLACS =-lmkl_blacs_intelmpi_lp64SCALAPACK = $(MKL_PATH) / libmkl_scalapack_lp64.a $(BLACS) OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o\ $(MKLROOT) / interfaces/fftw3xf/libfftw3xf_intel.aINCS =-I $(MKLROOT) / include/fftwLLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) OBJECTS_O1 + = fftw3d.o fftmpi.o fftmpiw.oOBJECTS_O2 + = fft3dlib.o#For what used to be vasp.5.libCPP_LIB = $(CPP) FC_LIB = $(FC) CC_LIB = iccCFLAGS_LIB =-OFFLAGS_LIB =-O1FREE_LIB = $(FREE) OBJECTS_LIB= linpack_double.o getshmem.o#For the parser libraryCXX_PARS = IcpcLLIBS + =-lstdc++#Normally no need to change thisSRCDIR =.. /.. / srcBINDIR =.. /.. / bin#===#GPU StuffCPP_GPU =-DCUDA_GPU-DRPROMU_CPROJ_OVERLAP-DUSE_PINNED_MEMORY-DCUFFT_MIN=28-UscaLAPACK-Ufock_dblbufOBJECTS_GPU= fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d_gpu.o fftmpiw_gpu.oCC = iccCXX = icpcCFLAGS =-fPIC-DADD_-Wall-qopenmp-DMAGMA_WITH_ MKL-DMAGMA_SETAFFINITY-DGPUSHMEM=300-DHAVE_CUBLASCUDA_ROOT? = / usr/local/cuda/NVCC: = $(CUDA_ROOT) / bin/nvcc-ccbin=icc-allow-unsupported-compilerCUDA_LIB: =-L$ (CUDA_ROOT) / lib64-lnvToolsExt-lcudart-lcuda-lcufft-lcublasGENCODE_ARCH: =-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\"\-gencode=arch=compute_80,code=\ "sm_80 Compute_80\ "I_MPI_ROOT = / opt/intel/oneapi/mpi/2021.2.0MPI_INC = $(I_MPI_ROOT) / include/ has finished reading this article I believe you have some understanding of "sample Analysis of GPU parallel compilation and installation in VASP". If you want to know more about it, you are welcome to follow the industry information channel. Thank you for reading!

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