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  • ¸½¼þ 1 : cpmd3[1].13_2.tar.gz
  • 2013-06-27 11:39:01, 3.61 M
2Â¥2013-06-27 11:39:04
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uuv2010: ½ð±Ò+10, ¡ïÓаïÖú, ¶àл°ïÖú 2013-06-27 23:24:12
cpmd¹ÙÍøÓÐÒ»·Ýmanual£¬²»ÖªµÀÓÐûÓÐÓÃ

http://cpmd.org/documentation

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6 Installation
This version of CPMD is equipped with a shell script to create a Makefile for a number of given
platforms. If you run the shell script mkconfig.sh (NOTE: this script was previously named
Configure) without any options it will tell you what platforms are available. Choose the label for
a target platform close to what your machine is and run the script again.
# ./mkconfig.sh PLATFORM > Makefile
#ÓÐÎÊÌâ·¢ÂÛ̳£¬²»½ÓÊÜ˽ÁÄ#°®¾§Ì壬°®MaterialsStudio#MSר¼­µã»÷ÓÒ±ß#http://emuch.net/taotie/41673.html#ÎïÐÔÊý¾Ý#http://webbook.nist.gov/chemistry/#
3Â¥2013-06-27 14:55:03
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4Â¥2013-06-27 21:18:55
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uuv2010

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3Â¥: Originally posted by pigrass at 2013-06-27 14:55:03
cpmd¹ÙÍøÓÐÒ»·Ýmanual£¬²»ÖªµÀÓÐûÓÐÓÃ

http://cpmd.org/documentation

Installation¶ÎºÜ³¤£¬¾Í²»Ò»Ò»½ØÈ¡ÁË¡£¡£

6 Installation
This version of CPMD is equipped with a shell script to create a Mak ...

»úÆ÷µÄÅäÖÃÈçÏ£¬ÇëÎÊÈçºÎÐÞ¸ÄMakefile°¡£¿¶àл£¡

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x86_64 GNU/Linux
intel/fce/10.1.008/bin/ifort
mpich2/bin/mpif90
/usr/bin/gcc
intel/mkl/10.0.3.020/lib/em64t

ÎÒ²ÉÓà ./mkconfig.sh LINUX-x86_64-FEDORA-MPI >Makefile½øÐбàÒ룬µÃµ½MakefileÖÐÐèÒªÐ޸ĵIJ¿·ÖÈçÏ£¬ÇëÎÊÈçºÎÐ޸ģ¿
SRC  = .
DEST = .
BIN  = .
FFLAGS = -c  -O2 -fcray-pointer
LFLAGS = -L/usr/lib64/atlas/ -llapack -lblas -lfftw
CFLAGS = -c -O2 -Wall
CPP = /lib/cpp -P -C -traditional
CPPFLAGS = -D__Linux -D__PGI -D__GNU -DFFT_FFTW -DPARALLEL -DMYRINET -DPOINTER8
NOOPT_FLAG =
CC = mpicc
FC = mpif77
LD = mpif77
AR = ar
CFGDEST = .
CFGMACH = LINUX-x86_64-FEDORA-MPI
CFGQMMM =
5Â¥2013-06-27 22:10:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

pigrass

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5Â¥: Originally posted by uuv2010 at 2013-06-27 22:10:30
»úÆ÷µÄÅäÖÃÈçÏ£¬ÇëÎÊÈçºÎÐÞ¸ÄMakefile°¡£¿¶àл£¡

»úÆ÷ÐÅÏ¢£º
x86_64 GNU/Linux
intel/fce/10.1.008/bin/ifort
mpich2/bin/mpif90
/usr/bin/gcc
intel/mkl/10.0.3.020/lib/em64t

ÎÒ²ÉÓà ./mkconfig.sh  ...



¶î ÕâôÂé·³°¡

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http://blog.chinaunix.net/uid-7726704-id-2045134.html
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#ÓÐÎÊÌâ·¢ÂÛ̳£¬²»½ÓÊÜ˽ÁÄ#°®¾§Ì壬°®MaterialsStudio#MSר¼­µã»÷ÓÒ±ß#http://emuch.net/taotie/41673.html#ÎïÐÔÊý¾Ý#http://webbook.nist.gov/chemistry/#
6Â¥2013-06-27 22:50:07
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pigrass

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#ÓÐÎÊÌâ·¢ÂÛ̳£¬²»½ÓÊÜ˽ÁÄ#°®¾§Ì壬°®MaterialsStudio#MSר¼­µã»÷ÓÒ±ß#http://emuch.net/taotie/41673.html#ÎïÐÔÊý¾Ý#http://webbook.nist.gov/chemistry/#
7Â¥2013-06-27 22:55:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

uuv2010

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ÒýÓûØÌû:
7Â¥: Originally posted by pigrass at 2013-06-27 22:55:57


´¿´âÌṩ¿ÉÒԲο¼µÄÌû×Ó

http://muchong.com/bbs/viewthread.php?tid=2325284

ÓÃÈçϵÄMakefile¿ÉÒÔ±àÒë³É¹¦£¬ºÇºÇ
CODE:
SRC  = .
DEST = .
BIN  = .
FFLAGS = -c -w90 -w95 -O3 -unroll -pc64  -cm
LFLAGS =  -L/opt/intel/mkl/10.0.3.020/lib/em64t -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
CFLAGS = -c -O2 -Wall
CPP = /lib/cpp -P -C -traditional

CPPFLAGS = -D__Linux -D__PGI -DFFT_DEFAULT -DPOINTER8 \
-DPARALLEL -DMYRINET -DLINUX_IFC
NOOPT_FLAG =
FFLAGS_GROMOS = -Dgood_luck
CC = mpicc
FC = mpif77
LD = mpif77
AR = ar
#----------------------------------------------------------------------------
# Personal Configuration
#----------------------------------------------------------------------------
#----------------------------------------------------------------------------
# End of Personal Configuration
#----------------------------------------------------------------------------
CFGDEST = .
CFGMACH = LINUX-x86_64-FEDORA-MPI
CFGQMMM =

8Â¥2013-06-28 10:37:06
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