On Sat, Aug 09, 2025, YASHIKA . via AMBER wrote:
>While running simulations, my minimization step completes successfully, but
>during the heating step the .rst file is not generated and simulation
>stops. the error message from the job.err file is shown:
Please look at the heat.out file to see if there are any informative
messages there. If that doesn't help, run the "heat" step by hand, setting
nstlim=25 and ntpr=1 (use a serial version of pmemd or sander for this). It
may well be that something has gone wrong in the minimization steps that
come before heating; look at the min_1.out file to try to find such errors.
Generally, when you have script that runs many Amber jogs, one after the
other, it can be difficult to track down errors. One often needs to run
the steps one at a time to locate the initial error.
....dac
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Received on Sat Aug 09 2025 - 07:00:02 PDT
