can you be more specific on which step you mean, and the length of the wall
clock limit?
If you mean the step "Minimize and Equilibrate the Sustiva-RT complex",
this should not take very long and you may want to check your output to see
if it is actually running. For debugging you might want to set ntpr=1 (but
do not do this for production runs).
On Mon, Oct 5, 2020 at 11:29 AM Jatin Kashyap <jk435.njit.edu> wrote:
> Dear AMBER Community,
>
> I am following the antechamber tutorial for my system (
> https://ambermd.org/tutorials/basic/tutorial4b/index.html).
> During the minimization step, the wall clock limit was hit before
> completion of the minimization.
> Shall it affect the structure of output files, and prevents me from going
> to next step i.e., equilibration.
> Do I have to restart the minimization by decreasing the minimization steps
> so that it will be finished before hitting the wall limit OR I don’t have
> to worry about it, and I can continue with existing files, if yes then how?
>
> Thank you.
>
>
> ——
> Jatin Kashyap
> Ph.D. Student
> Dr. Dibakar Datta Group
> Department of Mechanical and Industrial Engineering
> New Jersey Institute of Technology (NJIT)
> University Heights
> Newark, NJ 07102-1982
> Phone- (201)889-5783
> Email- jk435.njit.edu
>
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>
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Received on Mon Oct 05 2020 - 09:00:04 PDT
