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hxy366

½ð³æ (СÓÐÃûÆø)

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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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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
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3Â¥2010-10-09 10:22:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 7 ¸ö»Ø´ð

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

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»?


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