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
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
