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zbb9356

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galaxyqtm

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zbb9356(½ð±Ò+1): thanks! 2011-05-12 09:28:51
zbb9356(½ð±Ò+2): 2011-05-18 11:14:54
It happens if you modify .log accidentally.
The job dies but won't quit.

To restart a job, you need to provide  parameters such as but not limited to coordinates, depends on the job

[ Last edited by galaxyqtm on 2011-5-12 at 03:40 ]
2Â¥2011-05-12 03:39:02
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mchen10

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zbb9356(½ð±Ò+1): лл»ØÌû 2011-05-12 09:33:59
zbb9356(½ð±Ò+1): 2011-05-18 11:14:49
Òª¿´ÊÇʲô¼ÆËãÁË¡£¡£

ÓÐЩ´óµÄMP2¼ÆËã ¼¸ÐÇÆÚ²»¸üÐÂÎļþÒ²ÊÇÓеġ£¡£¡£
3Â¥2011-05-12 04:06:04
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zbb9356

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ÒýÓûØÌû:
Originally posted by mchen10 at 2011-05-12 04:06:04:
Òª¿´ÊÇʲô¼ÆËãÁË¡£¡£

ÓÐЩ´óµÄMP2¼ÆËã ¼¸ÐÇÆÚ²»¸üÐÂÎļþÒ²ÊÇÓеġ£¡£¡£

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4Â¥2011-05-12 09:33:29
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zbb9356

ľ³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by galaxyqtm at 2011-05-12 03:39:02:
It happens if you modify .log accidentally.
The job dies but won't quit.

To restart a job, you need to provide  parameters such as but not limited to coordinates, depends on the job

[ Last ...

²»ºÃÒâ˼ÊÇÎÒû˵Çå³þ£¬ÎÒÖ»ÊÇÓÃDFT½á¹¹ÓÅ»¯£¬Ä¿µÄÊǵõ½¸÷Ô­×ӵĵçºÉ·Ö²¼¡£
ÈçÉÏÃæ»Ø¸´£¬³ýÁË.datÎļþÕý³£¸üУ¬ÆäËûµÄ¶¼ºÃ¼¸Ììû¸üÐÂÁË¡£
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5Â¥2011-05-12 09:40:24
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galaxyqtm

½ð³æ (СÓÐÃûÆø)


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zbb9356(½ð±Ò+5): лл£¬¸ã¶¨~ 2011-05-18 11:14:14
ÒýÓûØÌû:
Originally posted by zbb9356 at 2011-05-12 09:40:24:
²»ºÃÒâ˼ÊÇÎÒû˵Çå³þ£¬ÎÒÖ»ÊÇÓÃDFT½á¹¹ÓÅ»¯£¬Ä¿µÄÊǵõ½¸÷Ô­×ӵĵçºÉ·Ö²¼¡£
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for an opt job, you need to read in last coordinates, $Vec and $hess
6Â¥2011-05-17 01:14:27
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