AMBER Archive (2005)

Subject: Re: AMBER: sander error

From: Robert Duke (rduke_at_email.unc.edu)
Date: Tue Oct 18 2005 - 10:18:05 CDT

OOPS. Yes, the new format stuff has format flags that would indeed allow
reading out to i8, or 99,999,999 atoms. So you may indeed be running into
bugfix 11 problems for sander, and if these exist for pmemd, there is not an
equivalent patch for pmemd as of yet. The main point remains; it is not
practical to do 1.4 M atom simulations yet, unless you happen to have access
to some compute resources we don't know about ;-)
Regards - Bob Duke

----- Original Message -----
From: "David A. Case" <case_at_scripps.edu>
To: <amber_at_scripps.edu>
Sent: Tuesday, October 18, 2005 10:59 AM
Subject: Re: AMBER: sander error

> On Mon, Oct 17, 2005, Yam wrote:
>>
>>
>> | Flags: MPI
>> getting new box info from bottom of inpcrd
>> peek_ewald_inpcrd: SHOULD NOT BE HERE
>>
>>
>> The system contains about 1.4M atoms with octahedron
>> water and ions.
>
> This could be related to bugfix.11. Make sure that you have that patch
> installed.
>
> ...dac
>
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