[adf-list]使用nmr的g因子计算中的问题

JoséCarlosConesa. ICP.CSIC.ES的JCCONESA
星期三08:34:04 CET 2018

Dear all,
I substituted u1k for ulk and the invalid keyword message no longer 
appears. Thanks. But now when running the nmr program it crashes with 
this message appearing in logfile:

<Oct31-2018> <06:04:42>  NMR 2017  RunTime: Oct31-2018 06:04:42  Nodes: 
1  Procs: 48
<Oct31-2018> <06:04:42>  ERROR DETECTED:  CIO_ERROR cio_open: Error 
opening file (tmp/kid_0.THqE41/tmp/kid_0.THqE41/TAPE21,fd=2048,rec=1)

<Oct31-2018> <06:04:42>  END

(the program was run in one node containing 48 cores). The tmp directory 
contains indeed a number of directories with names kid_n.x (where n is a 
number and x a meaningless sequence of 6 characters). But all those (8 
in total) having n=0 are empty, and those with n>0 only contain four 
files named IINFO, KidOutput,  logfile and SINFO. I do not understand 
why a file named tmp/kid_0.THqE41/tmp/kid_0.THqE41/TAPE21 should be 
looked upon.
It is also strange that stderr says, for all tmp/kid_0.x, "No such file 
or directory".
¿Any help?
Thanks in advance,
José C. Conesa

El 24/10/2018 a las 02:34, Yizhe Dai escribió:
>
> Dear José,
>
>
> It should be u1k, not ulk. Hope it solves your problem(^_^)
>
>
> Cheers
>
> ------------------------------------------------------------------------
> *From:* ADFlist <adflist-bounces at scm.com> on behalf of José Carlos 
> Conesa < ICP.CSIC.ES的JCCONESA >
> *Sent:* October 23, 2018 2:13:21 PM
> *To:* adflist at scm.com
> *Subject:* [adf-list]使用nmr的g因子计算中的问题 
> Dear all,
>
> I try to make a g-factor calculation. After having carried out a scf run
> (including geometry optimization) using B3LYP functional, and generated
> TAPE21 and TAPE10 files, I run the nmr program with this input file:
>
> nmr
>   gfactors
>   ulk best
>   calc all
>   out iso tens
> end
> end input
>
> Then the NMR program after completing a SCF run stops with this message:
>
>    ERROR DETECTED: Invalid keyword in input
>
> What is wrong? The nmr input file is exactly the same as in one of the
> examples.
>
> Best regards,
>
> -- 
> José C. Conesa
> Instituto de Catálisis y Petroleoquímica, CSIC
> Marie Curie 2, Madrid, Spain
> Tel. (+34)915854766
> _______________________________________________
> ADFlist mailing list
> ADFlist at scm.com
>
-- 
José C. Conesa
Instituto de Catálisis y Peroleoquímica, CSIC
Campus de Excelencia UAM-CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. +34-915854766   Fax +34-915854760

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