²é¿´: 1096  |  »Ø¸´: 8
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

nyzhaoyin

гæ (ÕýʽдÊÖ)


[½»Á÷] ͬһÓû§Ï °²×°g03 g09 ½á¹û»¹ÊDz»ÐÐ »ìÂÒÁË



¾¡¹ÜÉèÖÃÁ˲»Í¬µÄ±äÁ¿ÉñÂëµÄ  


# .bashrc

# Source global definitions
if [ -f /etc/bashrc ]; then
        . /etc/bashrc
fi

# User specific aliases and functions
# for Gaussian.03.E01
G03ROOT=/home/yin/g03
GAUSS_EXEDIR=$G03ROOT
GAUSS_SCRDIR=/home/yin/scratch/g03
LD_LIBRARY_PATH=$G03ROOT/:$LD_LIBRARY_PATH
PATH=$G03ROOT/:$PATH
export G03ROOT GAUSS_EXEDIR GAUSS_SCRDIR LD_LIBRARY_PATH PATH

# for Gaussian.09.A01
# G09ROOT=/home/yin/g09
# GAUSS_EXEDIR=$G09ROOT
# GAUSS_SCRDIR=/home/yin/scratch/g09
# LD_LIBRARY_PATH=$G09ROOT/:$LD_LIBRARY_PATH
# PATH=$G09ROOT/:$PATH
# export G09ROOT GAUSS_EXEDIR GAUSS_SCRDIR LD_LIBRARY_PATH PATH


¿´ÉÏÃæ´úÂ벿·Ö   Ö»ÓÃ03  ÎҾͰÑ09Ç°Ãæ¼ÓÉÏ#    ¾ÍÏñÉÏÃæµÄ  Ö»ÓÃ09Á˾ͰÑ03Ç°Ãæ¼Ó#  09Ç°ÃæµÄ#È¥µô


ÎÒÔÚÏë  ÊDz»ÊÇ¿ÉÒÔÓÃÁ½¸öÓû§£¿

Á½¸öÓû§µÄ»°  Èç¹ûÎÒÔÚuser1ÀïÃæÌá½»ÈÎÎñ  È»ºóÇл»µ½user2  ÔÙÌá½»ÈÎÎñ
user1ÀïÃæµÄÈÎÎñ»¹ÔÚÔËÐÐÂ𣿠 ²»Ì«¶®linuxµÄ¶àÓû§
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

nyzhaoyin

гæ (ÕýʽдÊÖ)


ÒýÓûØÌû:
2Â¥: Originally posted by coolrainbow at 2011-12-26 20:04:10:
Äã¾Í·ÇµÃдµ½.bashrcÀï°¡£¬Ð´¸ö½Å±¾ÔÚ×ÓshellÀï¾ÍÐÐÁË

Çó¾ßÌåÖ¸µã  Ð»Ð»
3Â¥2011-12-26 20:13:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 9 ¸ö»Ø´ð
¡ï
nyzhaoyin(½ð±Ò+1):лл²ÎÓë
Äã¾Í·ÇµÃдµ½.bashrcÀï°¡£¬Ð´¸ö½Å±¾ÔÚ×ÓshellÀï¾ÍÐÐÁË
2Â¥2011-12-26 20:04:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
3Â¥: Originally posted by nyzhaoyin at 2011-12-26 20:13:50:
Çó¾ßÌåÖ¸µã  Ð»Ð»

Äã¿ÉÒÔд¸öС½Å±¾£¬°ÑÀïÃæµÄÄÚÈÝ·Ö±ð¸Ä³É03 09ɶµÄ£¬¾ÍÄܸ÷×ÔÔËÐÐÁË
# rung03
export g03root="/usr/local/chemsoft"
mkdir /tmp/${PBS_JOBID}
export GAUSS_SCRDIR=/tmp/${PBS_JOBID}
source $g03root/g03/bsd/g03.profile
cd your_path
g03 < $1 > $2
rm -rf /tmp/${PBS_JOBID}

±ÈÈç½Ða.gjf£¬Êä³öb.out£¬¿ÉÒÔÔËÐУº ./rung03 a.gjf b.out
4Â¥2011-12-26 21:28:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

nyzhaoyin

гæ (ÕýʽдÊÖ)


ÒýÓûØÌû:
4Â¥: Originally posted by coolrainbow at 2011-12-26 21:28:45:
Äã¿ÉÒÔд¸öС½Å±¾£¬°ÑÀïÃæµÄÄÚÈÝ·Ö±ð¸Ä³É03 09ɶµÄ£¬¾ÍÄܸ÷×ÔÔËÐÐÁË
# rung03
export g03root="/usr/local/chemsoft"
mkdir /tmp/${PBS_JOBID}
export GAUSS_SCRDIR=/tmp/${PBS_JOBID}
source $ ...

·Ç³£¸Ðл

¶ÔÁË ÄãÕâ¸ö½Å±¾ÎÒÓÃÁË  ºÜºÃ ²»¹ý¾ÍÊÇÔËÐнű¾ºóÒ²ÊÇÒ»Ö±µÈµ½ÈÎÎñËãÍê  ²Å»áÌø³öеÄ$ÃüÁîÐР ÓÐɶ°ì·¨ÐÞ¸ÄÂð£¿

[ Last edited by nyzhaoyin on 2011-12-27 at 00:30 ]
5Â¥2011-12-26 23:56:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] ±»ÎÒÑÔÖУºÐÂÄ£°å²»Ç¿µ÷¸ñʽÁË£¬¼Ùר¼Ò¿ªÊ¼¹Ü¸ñʽÁË +3 beefly 2026-03-14 3/150 2026-03-17 16:45 by RRRKKK
[¿¼ÑÐ] 26¿¼ÑÐÇóµ÷¼Á +6 ؼºêSir 2026-03-13 6/300 2026-03-17 16:13 by ×íÔÚ·çÀï
[¿¼ÑÐ] 0854¿É¿çµ÷¼Á£¬Ò»×÷Ò»ÏîºËÐÄÂÛÎÄÎåÏîרÀû£¬Ê¡¡¢¹ú¼¶Ö¤Êé40+ÊýÒ»Ó¢Ò»287 +3 СÀî0854 2026-03-16 3/150 2026-03-17 13:40 by ÈÈÇéɳĮ
[¿¼ÑÐ] 289Çóµ÷¼Á +6 ²½´¨¿á×Ï123 2026-03-11 6/300 2026-03-17 10:23 by Sammy2
[¿¼ÑÐ] 267Ò»Ö¾Ô¸ÄϾ©¹¤Òµ´óѧ0817»¯¹¤Çóµ÷¼Á +6 SUICHILD 2026-03-12 6/300 2026-03-17 09:24 by ÎíÉ¢ºóÏàÓölc
[¿¼ÑÐ] 278Çóµ÷¼Á +3 Yy7400 2026-03-13 3/150 2026-03-17 08:24 by laoshidan
[¿¼ÑÐ] 283Çóµ÷¼Á +3 Ìý·ç¾ÍÊÇÓꣻ 2026-03-16 3/150 2026-03-17 07:41 by ÈÈÇéɳĮ
[¿¼ÑÐ] 274Çóµ÷¼Á +5 ʱ¼äµã 2026-03-13 5/250 2026-03-17 07:34 by ÈÈÇéɳĮ
[¿¼ÑÐ] 11408 Ò»Ö¾Ô¸Î÷µç£¬277·ÖÇóµ÷¼Á +3 zhouzhen654 2026-03-16 3/150 2026-03-17 07:03 by laoshidan
[¿¼ÑÐ] 326Çóµ÷¼Á +4 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 7/350 2026-03-16 17:11 by ŵ±´¶û»¯Ñ§½±êéê
[¿¼ÑÐ] 321Çóµ÷¼Á +5 ´óÃ×·¹£¡ 2026-03-15 5/250 2026-03-16 16:33 by houyaoxu
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖÐʦ·¶071000£¬325Çóµ÷¼Á +6 RuitingC 2026-03-12 6/300 2026-03-16 14:50 by ¿Éµ­²»¿ÉÍü
[¿¼ÑÐ] 265Çóµ÷¼Á +4 Íþ»¯±ý07 2026-03-12 4/200 2026-03-14 17:23 by userper
[¿¼ÑÐ] ѧ˶285Çóµ÷¼Á +13 Wisjxn 2026-03-12 46/2300 2026-03-14 10:33 by JourneyLucky
[¿¼ÑÐ] ¹¤¿Æ£¬Çóµ÷¼Á +3 ÎÒ887 2026-03-11 3/150 2026-03-13 21:39 by JourneyLucky
[¿¼ÑÐ] 301Çóµ÷¼Á +6 Liyouyumairs 2026-03-11 6/300 2026-03-13 20:11 by JourneyLucky
[¿¼ÑÐ] ÇóbÇøÑ§Ð£µ÷¼Á +3 ÖÜ56 2026-03-11 3/150 2026-03-13 16:20 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏר˶350 Çóµ÷¼Á +4 Íõ½ð¿Æ 2026-03-12 4/200 2026-03-13 16:02 by ruiyingmiao
[¿¼ÑÐ] ¹¤¿Æ278·ÖÇóµ÷¼Á +5 ÖÜÂýÈȰ¡ 2026-03-12 7/350 2026-03-13 15:49 by JourneyLucky
[¿¼²©] 26¶Á²© +4 Rui135246 2026-03-12 10/500 2026-03-13 07:15 by gaobiao
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û