Navnit Kumar Mishra wrote:
> Martin Stennett wrote:
>
>> I'm running a very small & simple water system at a variety of
>> temperatures, I first equilibrate at a temperature and then use the
>> restart file from that to sample at that temperature.
>> This works fine for seven water models at temperatures from 0-580K.
>> and for all but 3 it works fine at 590&600K as well.
>> The problem with the other three is that once It's equilibrated at
>> 590 and written it's restart file it says it can't read the restart
>> file whenever I try to re-use it.
>> The commands I'm using are:
>> sander -O -i 590.in -p wat.top -c 580.rst -o 590.out -e 590.en -r
>> 590.rst -x 590.crd
>>
>> sander -O -i 590.in -p wat.top -c 590.rst -o 590_e.out -e 590.en -r
>> 590.rst -x 590.crd
>>
> Are you sure you wanna to save second coordinate file as 590.rst. As
> you overwrite the rst file, so your first restart file generated by
> first sander command 590.rst is not in existence for the second sander.
>
>
Yes, it uses the file to regenerate the system before it writes to it.
That part hasn't caused any problems at other temperatures, and changing
it here has no effect.
>
>> the error is:
>> forrtl: severe (64): input conversion error, unit 9, file
>> /home/horace/mbdxfms2/ambersrc/water/TIP4P/590.rst
>> Image PC Routine Line
>> Source
>> sander 4000000000FBA870 Unknown Unknown
>> Unknown
>> sander 4000000000FB5950 Unknown Unknown
>> Unknown
>> sander 4000000000F5C950 Unknown Unknown
>> Unknown
>> sander 4000000000EB4940 Unknown Unknown
>> Unknown
>> sander 4000000000EB3F70 Unknown Unknown
>> Unknown
>> sander 4000000000EF7540 Unknown Unknown
>> Unknown
>> sander 4000000000231F70 Unknown Unknown
>> Unknown
>> sander 4000000000231B50 Unknown Unknown
>> Unknown
>> sander 40000000001C0980 Unknown Unknown
>> Unknown
>> sander 4000000000183A80 Unknown Unknown
>> Unknown
>> sander 400000000017FE30 Unknown Unknown
>> Unknown
>> sander 4000000000004350 Unknown Unknown
>> Unknown
>> libc.so.6.1 20000000004D9550 Unknown Unknown
>> Unknown
>> sander 4000000000004180 Unknown Unknown
>> Unknown
>>
>> The output file 590_e.out terminates with the lines:
>> --------------------------------------------------------------------------------
>>
>> 1. RESOURCE USE:
>> --------------------------------------------------------------------------------
>>
>>
>> | Flags:
>> getting new box info from bottom of inpcrd
>> | INFO: Old style inpcrd file read
>>
>> Can anyone help?
>> -----------------------------------------------------------------------
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>
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Received on Sun Apr 15 2007 - 06:07:05 PDT
