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hxy366

½ð³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿¸÷λ¸ßÊÖÈçºÎÕûÀí¸ß˹½á¹ûµÄ£¿ ÒÑÓÐ4È˲ÎÓë

Ïë°Ñ½á¹ûÖÐijЩÏàͬÀàÐ͵ÄÐÅÏ¢¸´ÖƵ½Ò»ÆðÒÔ±ã²é¿´£¬ÊÖ¶¯²Ù×÷ºÜÂé·³£¬ÓÐʲô¿ìµãµÄ·½·¨Ã»ÓУ¿ÀýÈ磺ÓÅ»¯¹ý³ÌÖÐÈç¹ûÏë°Ñÿ´ÎÓÅ»¯µÄÊÕÁ²Åж¨½á¹ûÕûÀíµ½Ò»ÆðÒÔ·½±ã±È½ÏÓÅ»¯Ê±µÄ±ä»¯£¬ÈçÏ£º
Maximum Force            0.052228     0.000450     NO
RMS         Force            0.005206     0.000300     NO
Maximum Displacement     0.339187     0.001800     NO
RMS         Displacement     0.037789     0.001200     NO

Maximum Force            0.026208     0.000450     NO
RMS         Force            0.002725     0.000300     NO
Maximum Displacement     0.071226     0.001800     NO
RMS         Displacement     0.012833     0.001200     NO

Maximum Force            0.005001     0.000450     NO
RMS        Force            0.000729     0.000300     NO
Maximum Displacement     0.067965     0.001800     NO
RMS         Displacement     0.014147     0.001200     NO


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pwzhou

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zhou2009(½ð±Ò+3): 2010-10-09 12:04:21
Õâ¸öºÜ¼òµ¥£¬ÔÚLinuxÏÂÓÃgrepÃüÁî¾Í¿ÉÒÔʵÏÖ£º
grep -A 4 "Converged" $output  

$output´ú±íGaussianÊä³öÎļþµÄÃû³Æ



˳±ãÔÙÌṩһ¸ö½Å±¾£¬Õâ¸ö½Å±¾¿ÉÒÔ¼ì²âÓÅ»¯¹ý³ÌÒѾ­½øÐÐÁ˼¸²½ÒÔ¼°µ±Ç°µÄÊÕÁ²×´Ì¬£º
CODE:
#!/bin/sh

if [ $# -ne 1 ]
then
        echo "Usage: $0 Gaussian output file"
        exit 1
fi

if [ ! -e $1 ]
then
        echo "$1 not existed!"
        exit 1
fi

scf_iters=`grep "Converged" $1 | wc -l`
echo ""
echo -e "The SCF has runned for \033[45m\033[5m $scf_iters \033[0m cycles"

echo ""
echo "The converged codition is:"
grep -A 4 "Converged" $1 | tail -4
echo ""

Ö´Ðнá¹û£º
ÒýÓûØÌû:
Originally posted by hxy366 at 2010-10-09 09:59:52:
Ïë°Ñ½á¹ûÖÐijЩÏàͬÀàÐ͵ÄÐÅÏ¢¸´ÖƵ½Ò»ÆðÒÔ±ã²é¿´£¬ÊÖ¶¯²Ù×÷ºÜÂé·³£¬ÓÐʲô¿ìµãµÄ·½·¨Ã»ÓУ¿ÀýÈ磺ÓÅ»¯¹ý³ÌÖÐÈç¹ûÏë°Ñÿ´ÎÓÅ»¯µÄÊÕÁ²Åж¨½á¹ûÕûÀíµ½Ò»ÆðÒÔ·½±ã±È½ÏÓÅ»¯Ê±µÄ±ä»¯£¬ÈçÏ£º
Maximum Force          ...

[ Last edited by pwzhou on 2010-10-9 at 10:28 ]
2Â¥2010-10-09 10:22:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

manson1998

½ð³æ (ÖøÃûдÊÖ)

OLED´ïÈË

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
Èç¹ûÄãÔÚlinuxÏµĻ° Ö±½ÓÓÃgrepÃüÁî¾Í¿ÉÒÔÁË¡£ ¶ö¸Õû¿´¼ûÂ¥ÉÏÒѾ­ÓÐÈ˻ظ´ÁË£¬°§ÔÕ
ÐÊÐÊÏàϧÇé²»×Ô½û
3Â¥2010-10-09 10:22:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hxy366

½ð³æ (СÓÐÃûÆø)

±¯¾çµÄÊÇÎÒÔÚWindowsÏÂ
ÓÐʲô¶ÔÓ¦µÄ·½·¨Ã»?
ÒýÓûØÌû:
Originally posted by pwzhou at 2010-10-09 10:22:07:
Õâ¸öºÜ¼òµ¥£¬ÔÚLinuxÏÂÓÃgrepÃüÁî¾Í¿ÉÒÔʵÏÖ£º
grep -A 4 "Converged" $output  

$output´ú±íGaussianÊä³öÎļþµÄÃû³Æ



˳±ãÔÙÌṩ ...

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4Â¥2010-10-09 10:56:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

manson1998

½ð³æ (ÖøÃûдÊÖ)

OLED´ïÈË

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÒýÓûØÌû:
Originally posted by hxy366 at 2010-10-09 10:56:11:
±¯¾çµÄÊÇÎÒÔÚWindowsÏÂ
ÓÐʲô¶ÔÓ¦µÄ·½·¨Ã»?


Ò²ÊÇ¿ÉÒÔ±à½Å±¾µÄ ²»¹ýÎÒ²»»á

²»ÐоÍÓòéÕÒ°É È»ºóÖð¸ö¿´ßÂ
ÐÊÐÊÏàϧÇé²»×Ô½û
5Â¥2010-10-09 11:10:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

pwzhou

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zhou2009(½ð±Ò+2): 2010-10-09 12:05:33
×°cygwin»òÕßmingw£¬ÀïÃæÓÐgrep
ÏÂͼÊÇwindowsÏÂmingw£¨°²×°ÁËMSYS£©µÄ½ØÍ¼£º
ÒýÓûØÌû:
Originally posted by hxy366 at 2010-10-09 10:56:11:
±¯¾çµÄÊÇÎÒÔÚWindowsÏÂ
ÓÐʲô¶ÔÓ¦µÄ·½·¨Ã»?


6Â¥2010-10-09 11:55:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

emc2

½ð³æ (³õÈëÎÄ̳)

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grep "[MR][aM]......[FD][oi]"  XXX.log
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ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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