qe-7.3.1编译安装

系统：centos7.9

编译器：intel2018

mkl库：intel2018

安装步骤：

• 进入解压安装包：

$cd qe-7.3.1

$./configure --prefix=/share/software/qe731   MPIF90=mpiifort CC=mpiicc F90=ifort F77=mpiifort -enable-parallel

• vi make.inc文件：

1. FFLAGS = -O3 -assume byterecl -g -traceback

2. BLAS_LIBS = -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl 3. LAPACK_LIBS = -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl 4. SCALAPACK_LIBS = -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl

3. FFT_LIBS = -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl

4. MPI_LIBS = -L/share/software/intel2018/impi/2018.4.274/intel64/lib -lmpi

【注：${MKLROOT}为本机intel编译器自带的库路径】

• 编译安装：

$make all

#make install

• 运行测试：

mpirun -np 12 pw.x < relax.in > relax.out