ERROR: max pairlist cutoff must be less than unit cell max sphere radius! in amber 20 GPU based ?

19 August 2022 0 3K Report

Hy everyone!!!!

I am running the MD command """"""pmemd.cuda.MPI -O -i mD.in -o mD.out -p solv_6lu7.prmtop -c equiD.ncrst -r mD.rst7 -x mD.nc -ref equiD.ncrst -AllowSmallBox """"""""""

on amber 20 which is GPU based and while running the file I am encountering an error in output file after 8000 out of 10000000 steps . ERROR: max pairlist cutoff must be less than unit cell max sphere radius!

How to rectify this plz help me out. Thanks!!!!!

I am attaching files below.

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