AMBER Archive (2006)

Subject: Re: AMBER: amber memory usage

From: David A. Case (case_at_scripps.edu)
Date: Fri Apr 14 2006 - 19:30:44 CDT

On Fri, Apr 14, 2006, Ed Pate wrote:
>
> I am trying to determine the memory usage from an Amber simulation as I
> try to move the simulation to another computer.
>
> The relevant part of the Sander output (I think) is
>
> | Memory Use Allocated
> | Real 7390458
> | Hollerith 683261
> | Integer 8078098
> | Max Pairs 30967142
> | Max Rstack 7500000
> | Max Istack 5000000
> | Duplicated 0 dihedrals
> | Duplicated 0 dihedrals
>
> Do I determine useage as (Real+Hollerith+Integer)*8 ?
>

Roughly: (Real + MaxRstack)*8 + (Hollerith + Integer + MaxIstack +
MaxPairs)*4.

It is more accurate to use the "highest rstack allocated" and "highest istack
allocated" values (printed at the end of the output) instead of Max Rstack
and Max Istack.

...hope this helps....dac
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