[AMBER] Maximum system size

From: Jack Shepherd <jack.shepherd.york.ac.uk>
Date: Sun, 26 Jul 2020 01:57:01 +0100

Hi all

Making a big system for simulation with pmemd.cuda recently I got the error
c must be smaller than 10^4 angstroms and nfft3 must be between certain
values. Reducing the system size and setting fft_grids_per_ang to be higher
sorted it so I believe it is really just the system size. Is this check
hard-coded or is it system/computer dependent and worked out at compile/run
time? Either way, any getting around it? Have access to Amber 16 and 18,
using 18 usually.

thanks in advance

all best
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Received on Sat Jul 25 2020 - 18:00:04 PDT
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