cd CPMD-3.13.2/SOURCE
./mkconfig.shIFORT-AMD64-MPI> Makefile
vi Makefile, 修改MAKEFILE文件，主要修改两处

#----------------------------------------------------------------------------
# Makefile for cpmd.x (plane wave electronic calculation)
# Configuration: IFORT-AMD64-MPI
# Creation of Makefile: Dec 15 2010
# on Linux cms 2.6.18-194.el5 #1 SMP Fri Apr 2 14:58:14 EDT 2010 x86_64 x86_64 x86_64 GNU/Linux
# Author: tian
#----------------------------------------------------------------------------
#
SHELL = /bin/sh
#
#--------------- Default Configuration for IFORT-AMD64-MPI ---------------
SRC  = .
DEST = .
BIN  = .
FFLAGS = -pc64 -O2 -unroll -heap -msse2
LFLAGS =  -L/opt/intel/mkl/lib/intel64/ -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
CFLAGS = -O2 -Wall -m64
CPP = /lib/cpp -P -C -traditional
CPPFLAGS = -D__Linux -D__PGI -DFFT_DEFAULT -DPOINTER8 -DLINUX_IFC
   -DPARALLEL -DMYRINET
NOOPT_FLAG =
CC = mpicc
FC = mpif77 -c
LD = mpif77 -static-intel（ifort新特征）
AR = ar
#----------------------------------------------------------------------------
# Personal Configuration
#----------------------------------------------------------------------------
#----------------------------------------------------------------------------
# End of Personal Configuration
#----------------------------------------------------------------------------

make，得到cpmd.x执行文件，cp cpmd.x ~/bin/，大功告成：）

注意，如果之前编译报错，一定要先运行make clean，再修改编译。