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亲自验证AMD64位workstation上装cpmd

已有 5020 次阅读 2014-5-23 17:16 |系统分类:科研笔记

亲自验证AMD64位workstation上装cpmd.

 

CPMD+IFORT+MKL并行编译

 

1. 编译环境

        OS系统:SUSE Linux(AMD64位)

CPMD版本:CPMD3.17_1

Fortran编译器:intel ifort 12.0.0

数学库:intel mkl 11.1

 

 

2. 编译选项:

 

cd CPMD-3.13.2/SOURCE
./mkconfig.sh
IFORT-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。

 

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