NATOMS > 99999

From: David Konerding <>
Date: Mon 04 Sep 2000 09:03:55 -0700

tjm_at_Princeton.EDU writes:
>...disregard last message...a reminder that if you are running sander with natoms > 99999
>you need to change the format specification in the subroutine ew_setup.f on line 1855
>9018 format(i5,5e15.7)
>9018 format(i6,5e15.7)
>(or i7 if you are really ambitious....)

I was wondering, will future versions of AMBER have a better input file
format which reduces the arbitrary restrictions on system sizes? I
know this has been talked about before, but there's been some
reluctance to actually change the file format. Given that 2-4GB of
RAM per node is not unreasonable, and coupled with the increase in
speed of nodes, and interconnect, system sizes of > 100,000 atoms are
quite within the realm of acheivable simulations.

Received on Mon Sep 04 2000 - 09:03:55 PDT
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