sorry for replying to you so late。The content of makefile.include is as follows：
# Precompiler options
CPP_OPTIONS= -DHOST=\"LinuxGNU\" \
-DMPI -DMPI_BLOCK=8000 \
-Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Duse_bse_te \
-Dtbdyn \
-Duse_shmem \
-DNGZhalf
CPP = flang -E -P -C -w -Mfree $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
#CPP = flang -E -P -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
FC = mpif90 -fopenmp
FCL = mpif90 -fopenmp
FREE = -ffree-form -ffree-line-length-none
#FFLAGS = -w -fno-fortran-main $(CPP_OPTIONS) -Mbackslash -ffunc-args-alias
FFLAGS = -w $(CPP_OPTIONS) -Mbackslash -ffunc-args-alias
OFLAG = -Ofast -march=znver2 -ffp-contract=fast -fopenmp
OFLAG_IN = $(OFLAG)
DEBUG = -O0
#LIBDIR = /public1/home/yaoming/amd/aocl/3.0-6/lib
LIBDIR = /public1/home/yaoming/amd/aocl/4.0/lib
BLAS = -fopenmp $(LIBDIR)/libblis-mt.a
LAPACK = $(LIBDIR)/libalm.a $(LIBDIR)/libflame.a -lm
BLACS =
SCALAPACK = $(LIBDIR)/libscalapack.a $(BLACS)
LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS)
FFTW ?= /public1/home/yaoming/amd/aocl/4.0
LLIBS += $(FFTW)/lib/libfftw3.a
INCS = -I$(FFTW)/include
OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
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 = clang
CFLAGS_LIB = -O2
FFLAGS_LIB = -O2
FREE_LIB = $(FREE)
OBJECTS_LIB= linpack_double.o getshmem.o
# For the parser library
CXX_PARS = clang++
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 -DCUFFT_MIN=28 -UscaLAPACK # -DUSE_PINNED_MEMORY
OBJECTS_GPU= fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d_gpu.o fftmpiw_gpu.o
CC = gcc
CXX = g++
CFLAGS = -fPIC -DADD_ -openmp -DMAGMA_WITH_MKL -DMAGMA_SETAFFINITY -DGPUSHMEM=300 -DHAVE_CUBLAS
CUDA_ROOT ?= /usr/local/cuda
NVCC := $(CUDA_ROOT)/bin/nvcc
CUDA_LIB := -L$(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 = #/public1/home/deploy/yaom/openmpi-4.1.1/build/include
The content of INCAR is as follows：
PREC = High
ENCUT = 650
EDIFF = 0.001000
IBRION = 2
ISIF = 3
NSW = 10
IALGO=48
ISMEAR = 0; SIGMA = 0.020
POTIM = 0.100000
SYMPREC = 0.000010
KSPACING = 0.500000
KGAMMA = .TRUE.
ISTART = 0
LCHARG = FALSE
LWAVE = FALSE
NPAR = 1
PSTRESS=0
LUSE_VDW = .TRUE.
AGGAC = 0.0000
GGA = OR
And the content of run script is as follows：
mpirun --mca btl_openib_allow_ib 1 --map-by l3 -n 64 -x OMP_NUM_THREADS=1 ./vasp_std-aocc4.0-aocl4.0
