Jason£¬
I have tried that before ,but when running to the same ''ns'', it met the same trouble ! And also , I have used ''iwrap'' in my input file
Thank you
Wang
ÔÚ2010-04-08 12:03:31£¬"Jason Swails" <jason.swails.gmail.com> дµÀ£º
>2010/4/7 Yunfen Wang <wangfen041237.163.com>:
>> Dear Jason,
>> Thank you for your last instructions . Now , I have found the **** in the restart file ,and deleted the following lines from there . I re-run simulation , a new problem has appeared . In the Output there has another error:
>> | Flags:
>> getting new box info from bottom of inpcrd
>> | INFO: Old style inpcrd file read
>> | peek_ewald_inpcrd: Should not be here
>> What's wrong? Should I delete content in other files while delete the **** in the restart file ?
>
>You can't simply delete the lines with **** in your restart file. The
>existence of a **** means that one of the coordinates for one of the
>atoms is simply unknown, and you can't use the restart file at all.
>You have to go back to a restart file that has no ***** in place of
>coordinates (a different file!). (When you delete ****, the program
>finds fewer coordinates than it is expecting to).
>
>All the best,
>Jason
>
>> Expect your further instructions !
>> Thank you
>> Wang
>>
>>
>>
>> ÔÚ2010-04-07 22:00:05£¬"Jason Swails" <jason.swails.gmail.com> дµÀ£º
>>>Hello,
>>>
>>>Check your restart file for *****. This indicates that one of the
>>>coordinates has become too large for the fixed-format form of the
>>>restart file. If this is the case, you'll have to use your last
>>>working restart file and re-run simulations from there. To avoid this
>>>problem, use 'iwrap' in your input file. Details about this variable
>>>can be found extensively in the archives as well as detailed in the
>>>manual.
>>>
>>>Good luck!
>>>Jason
>>>
>>>On Wed, Apr 7, 2010 at 9:56 AM, Yunfen Wang <wangfen041237.163.com> wrote:
>>>> Dear users,
>>>> When I run MD simulations, I often meet the follow Error and the simulation is stopped.
>>>> The error : Sander bomb in subroutine nonbond_list
>>>> volume of uncell too big ,too many subcells list grid memory needs to be reallocated ,restart sander
>>>> when I meet it , I restart the input file and the running is continued But this time , I restart , it reminds the follow error and break the simulation
>>>> The error :
>>>> At line 2441 of file -ew -setup.f (unit9 "***.rst")
>>>> Traceback: not available , complile with
>>>> - ftrace = frame or - ftrace = full
>>>> Fortran runtime error :bad value duiring floating point read
>>>> I didn't know why . Is there anybody meeting the similar cituation ? Can give me advice ?
>>>> Thank you in advance
>>>> Reminding that I have checked the software and maked test , there was nothing wrong .
>>>> Looking forward for your suggestions and instruction.
>>>> sincerly,
>>>> Wang
>>>>
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>>>
>>>
>>>
>>>--
>>>---------------------------------------
>>>Jason M. Swails
>>>Quantum Theory Project,
>>>University of Florida
>>>Ph.D. Graduate Student
>>>352-392-4032
>>>
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>>>AMBER mailing list
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>>>http://lists.ambermd.org/mailman/listinfo/amber
>>
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>
>
>
>--
>---------------------------------------
>Jason M. Swails
>Quantum Theory Project,
>University of Florida
>Ph.D. Graduate Student
>352-392-4032
>
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>AMBER mailing list
>AMBER.ambermd.org
>http://lists.ambermd.org/mailman/listinfo/amber
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Received on Thu Apr 08 2010 - 00:00:02 PDT
