Hi,
The usual advice in this situation is to start with a shorter run and
print energies more frequently. So if you're doing MD set nstlim
(number of md steps) to something like 10 or 100 (if you're doing
minimization set maxcyc instead). and set ntpr (output frequency) to
1. It also may help if you post the contents of heat.in.
-Dan
On Tue, Jul 11, 2023 at 11:34 PM Riran via AMBER <amber.ambermd.org> wrote:
>
> Hi
> When I run sander to produce files, sometimes it stops halfway and executes commands like"$AMBERHOME/bin/sander -O -i heat.in -o heat.out -p ras1-raf1_solvated.prmtop -c min.rst -r heat.rst -x heat.mdcrd -ref min.rst", the system runs quickly and does not produce the files I need"heat.rst ".
> I would appreciate it if you could help me.
> Thanks
>
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Received on Wed Jul 12 2023 - 07:00:02 PDT
