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bs340248

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[½»Á÷] ÓÃintel±àÒëÆ÷ÔÚRHEL6.2°²×°lammps-17Feb12¹ý³Ì ÒÑÓÐ2È˲ÎÓë

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fftw-3.3.tar.gz (http://www.fftw.org/)
openkim-api-latest.tgz (http://www.openkim.org/)
mpich2-1.4.1p1.tar.gz (http://www.mcs.anl.gov/research/projects/mpich2/)
lammps.tar.gz (http://lammps.sandia.gov/)
l_ccompxe_2011.9.293.tgz (http://www.intel.com/software/products/noncom)
l_fcompxe_2011.9.293.tgz (http://www.intel.com/software/products/noncom)
--------------------------------------------------------------
°²×°Ë³Ðò£¨ËùÓйý³ÌʹÓÃrootȨÏÞ£©£º
0¡¢Ð޸Ļ·¾³±äÁ¿£»
1¡¢intel±àÒëÆ÷£»
2¡¢MPICH2£»
3¡¢FFTW3£»
4¡¢KIM£»
5¡¢LAMMPS
--------------------------------------------------------------
0¡¢Ð޸Ļ·¾³±äÁ¿£º
vi /etc/bashrc
×îºóÌí¼Ó£º
source /opt/intel/composer_xe_2011_sp1.9.293/bin/compilervars.sh intel64
source /opt/intel/composer_xe_2011_sp1.9.293/bin/ifortvars.sh intel64
source /opt/intel/composer_xe_2011_sp1.9.293/bin/iccvars.sh intel64
source /opt/intel/composer_xe_2011_sp1.9.293/bin/idbvars.sh intel64
source /opt/intel/composer_xe_2011_sp1.9.293/mkl/bin/mklvars.sh intel64
export KIM_DIR=/usr/local/openkim-api-v1.0.1/
export KIM_INTEL="yes"
export KIM_SYSTEM32="no"
×¢£º32λϵͳµÄKIM_SYSTEM32ÉèΪyes£¬intel64->ia32
Íê³ÉºóÔÚÃüÁîÐÐÔËÐУº
source /etc/bashrc
²»ÒªÀí»á³öÏֵĴíÎ󣬰²×°ÍêÏÂÃæµÄÈí¼þ¾Í²»ÔÙ±¨´íÁË
--------------------------------------------------------------
1¡¢intel±àÒëÆ÷£¨FortranºÍC¶¼Òª×°£¬ÕâÁ½¸ö²»ÔÚºõÏȺ󣩣º
./install.sh
°´Ìáʾ£¬°²×°µ½Ä¬ÈÏλÖÃ
--------------------------------------------------------------
2¡¢MPICH2£º
./configure CC=icc CXX=icpc FC=ifort F77=ifort
make
make install
--------------------------------------------------------------
3¡¢FFTW3£º
./configure CC=icc CXX=icpc FC=ifort F77=ifort
make
make install
--------------------------------------------------------------
4¡¢KIM£º
Îļþ½âѹµ½/usr/local/
cd $KIM_DIR
make examples
--------------------------------------------------------------
5¡¢LAMMPS£º
µÚÒ»²½£º
ÔÚsrcÎļþ¼ÐÏÂʹÓÃÃüÁîÐУ¬È·±£Èçϰ²×°°üÒÑÑ¡¶¨(ÆäÓà°üδ²âÊÔ)
Installed YES: package ASPHERE
Installed YES: package CLASS2
Installed YES: package COLLOID
Installed YES: package DIPOLE
Installed YES: package FLD
Installed  NO: package GPU
Installed YES: package GRANULAR
Installed YES: package KIM
Installed YES: package KSPACE
Installed YES: package MANYBODY
Installed YES: package MC
Installed YES: package MEAM
Installed YES: package MOLECULE
Installed YES: package OPT
Installed YES: package PERI
Installed YES: package POEMS
Installed YES: package REAX
Installed YES: package REPLICA
Installed YES: package SHOCK
Installed YES: package SRD
Installed YES: package XTC

Installed YES: package USER-MISC
Installed YES: package USER-ATC
Installed  NO: package USER-AWPMD
Installed YES: package USER-CG-CMM
Installed  NO: package USER-CUDA
Installed YES: package USER-EFF
Installed YES: package USER-EWALDN
Installed YES: package USER-OMP
Installed YES: package USER-REAXC
Installed YES: package USER-SPH
--------------------------------------------------------------
µÚ¶þ²½£º
ÔÚlib/reaxÎļþ¼ÐÏÂʹÓÃÃüÁîÐÐ
make -f Makefile.ifort
ÐÞ¸ÄMakefile.lammps
-lompstub -> -liompstubs5

ÔÚlib/poemsÎļþ¼ÐÏÂʹÓÃÃüÁîÐÐ
make -f Makefile.icc

ÔÚlib/meamÎļþ¼ÐÏÂʹÓÃÃüÁîÐÐ
make -f Makefile.ifort
ÐÞ¸ÄMakefile.lammps
-lompstub -> -liompstubs5

ÔÚlib/kimÎļþ¼ÐÏÂ
ÐÞ¸ÄMakefile.lammps
KIM = /usr/local/openkim-api-v1.0.1

ÔÚlib/linalgÎļþ¼ÐÏÂ
make -f Makefile.gfortran

ÔÚlib/atcÎļþ¼ÐÏÂ
make -f Makefile.icc
ÐÞ¸ÄMakefile.lammps
user-atc_SYSINC = -I../../lib/linalg
user-atc_SYSLIB = -llinalg -lgfortran
user-atc_SYSPATH = -L../../lib/linalg
--------------------------------------------------------------
µÚÈý²½
ÐÞ¸Äsrc/MAKE/ϵÄMakefile.linux
FFT_INC = -DFFT_FFTW3
FFT_LIB = -lfftw3
--------------------------------------------------------------
µÚËIJ½£¨Íê³É£©£º
ÔÚsrcÎļþ¼ÐÏÂʹÓÃÃüÁîÐÐ
make clean-all
make linux
--------------------------------------------------------------
»ñµÃlmp_linuxÎļþ¼´ÎªËùÐè
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