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yan505256466铜虫 (初入文坛)
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[求助]
NBO6.0 已有1人参与
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我算NBO6.0，每次没有算完就不动了，我是提交到服务器上算的，应该不会是内存问题，求助各位大神。这是最后几行，也没有提示出错，就是不算。 ------------------------------- Total Lewis 49.32583 ( 95.8366%) Valence non-Lewis 1.99946 ( 3.8848%) Rydberg non-Lewis 0.14338 ( 0.2786%) ------------------------------- Total unit 3 51.46867 (100.0000%) Charge unit 3 -0.46867 NATURAL RESONANCE THEORY ANALYSIS, alpha spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 24026556 words of 98684054 available Significant Rydberg density detected by VALDM; consider using NRTFDM |
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yan505256466
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9楼2015-01-17 22:48:20
wbf3ng
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感谢参与，应助指数 +1
yan505256466: 金币+10, ★★★很有帮助, 非常感谢，我试一下 2015-01-17 08:53:57
感谢参与，应助指数 +1
yan505256466: 金币+10, ★★★很有帮助, 非常感谢，我试一下 2015-01-17 08:53:57
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翻译我就不翻译了，在官方的FAQ的Q9就有说到这个问题。加个关键字就好。Q9. My NRT job goes into an infinite hang that requires killing the job. How can I recognize that the job is hung, and what can I do to prevent it? The hang probably results from a case where apparent hypervalency was detected and the program attempted to restart NRT with the NRTFDM option using the full (rather than valence-only) density matrix, but without sufficient memory to accomodate necessary reference structures. (Look for the "apparent hypervalency" message near the bottom of the .LOG file to see if this type of hang is likely.) The solution is to provide LOTS of memory for possible hypervalent cases, and/or to include the NRTFDM keyword so that the full density matrix is used from the outset. In this case, inadequate memory will lead to an early abort, rather than an infinite hang. [ 发自小木虫客户端 ] |
2楼2015-01-17 07:20:30
yan505256466
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您好，我加了NRTFDM关键词，直接提示出错，这是为什么呢？ QPErr --- A syntax error was detected in the input line. #p m06l/gen pop=nbo6read nrtfdm ' Last state= "GCL" TCursr= 3523 LCursr= 25 Error termination via Lnk1e in /home/gauss/g09d01/g09/l1.exe at Sat Jan 17 08:50:50 2015. Job cpu time: 0 days 0 hours 0 minutes 0.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
3楼2015-01-17 09:01:26
wbf3ng
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4楼2015-01-17 11:29:25
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