[Pw_forum] about pbs (Gabriele Sclauzero)

Q.J.Wang wangqj1 at 126.com
Tue Nov 24 02:04:23 CET 2009

Dear Gabriele
     Thank you very much for your advice ,I have found the problem in forum archives ,but no problem as mine .
     You said that it is the problem of input file ,but when I use "mpirun -np 8 pw.x<input >out 'instead of pbs to submit the job ,it runs well .This puzzled me .
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>Today's Topics:
>   1. Re: about pbs (Gabriele Sclauzero)
>   2. EXX in espresso4.1.1 (Helen)
>   3. Contents of Pw_forum digest (Shyam Khambholja)
>   4. Re: EXX in espresso4.1.1 (Paolo Giannozzi)
>   5. Re: Contents of Pw_forum digest (xirainbow)
>   6. Re: one more question about NEB and CP (Nicola Marzari)
>   7. Re: ee potential (ali kazempour)
>   8. average (ali kazempour)
>Message: 1
>Date: Mon, 23 Nov 2009 10:20:09 +0100
>From: Gabriele Sclauzero <sclauzer at sissa.it>
>Subject: Re: [Pw_forum] about pbs
>To: PWSCF Forum <pw_forum at pwscf.org>
>Message-ID: <4B0A53C9.2070005 at sissa.it>
>Content-Type: text/plain; charset=UTF-8; format=flowed
>Dear Wang,
>Q.J.Wang wrote:
>> Dear all
>>      Sometimes when I use PBS to submit the task ,it turn up the error 
>> as following :
>> :%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>      task #         3
>>      from potinit : error #         1
>>      starting and expected charges differ
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>This problem has been reported many times in this forum and in many different contexts. In 
>the majority of cases it is due to a wrong input file. If you don't specify something more 
>(for instance the input file...) it will be difficult to help you. First try a search 
>about this problem on the forum archives or on google:
>"starting and expected charges differ" site:democritos.it
>> when I not use PBS ,it runs well ,I don't why .Anybody who encounter the 
>> same problem ?
>Does it mean that you find this problem only when running in parallel and not in serial 
>mode? Which fft libraries are you linking your program to?
>> Any help will be appreciated .
Best regards
 XiangTan University

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