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.
> 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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Received on Sun Apr 15 2007 - 06:07:05 PDT
